Gaussian 09 GINC-KIMIK2131 CBGUSER 000002420 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26O1O1N2N2C3C3CCC3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6s9;s5;s6s11;s7;s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31751.inp" -scrdir="/scratch/" chk=000002420.chk nprocshared=4 mem=4GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 3 4 7 8 7 9 11 8 10 12 13 15 14 16 10 17 18 12 19 20 21 22 23 24 25 26 1.2276 1.2276 1.5037 1.5037 1.4913 1.3948 1.3949 1.4915 1.3949 1.395 1.5345 1.0991 1.5344 1.0992 1.3949 1.0867 1.0868 1.3949 1.0866 1.0867 1.0959 1.096 1.0963 1.0958 1.096 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 7 7 9 8 8 10 3 3 3 5 5 13 4 4 4 6 6 14 5 5 10 6 6 9 5 5 12 6 6 11 7 7 7 21 21 22 8 8 8 24 24 25 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 11 11 10 12 12 5 13 15 13 15 15 6 14 16 14 16 16 10 17 17 9 18 18 12 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.1681 111.1722 119.9848 120.0043 120.0109 120.0249 119.9753 119.9998 111.2607 108.6715 106.8794 113.901 109.1698 106.6274 111.2572 108.6836 106.8828 113.895 109.1521 106.6403 119.9891 120.9491 119.0618 120.009 120.9387 119.0523 120.0 121.2376 118.7622 119.9912 121.252 118.7566 110.7489 112.282 110.7941 107.7472 107.8596 107.2185 110.7532 112.2833 110.7874 107.7514 107.8578 107.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 9 9 9 11 11 11 7 7 11 11 7 7 9 9 10 10 10 12 12 12 8 8 12 12 8 8 10 10 3 3 3 5 5 5 15 15 15 4 4 4 6 6 6 16 16 16 5 5 17 17 5 5 19 19 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 5 13 15 6 14 16 3 13 15 3 13 15 10 17 10 17 12 19 12 19 4 14 16 4 14 16 9 18 9 18 11 20 11 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 18 6 18 6 20 6 20 -119.6097 114.2062 -0.5135 -119.5966 114.2206 -0.5218 115.774 -120.9843 -1.9441 -64.1874 59.0543 178.0945 -179.9536 0.0186 0.0078 179.9799 179.959 0.1307 -0.0023 -179.8307 115.7647 -120.9846 -1.9444 -64.2337 59.0169 178.0572 -179.993 -0.0097 0.0055 179.9887 179.9984 0.1648 0.0 -179.8336 -179.6489 59.8537 -60.0008 55.7115 -64.7859 175.3596 -64.765 174.7376 54.8831 -179.6624 59.831 -60.0181 55.6974 -64.8092 175.3418 -64.7621 174.7313 54.8822 -0.0093 -179.9929 -179.982 0.0344 -0.0016 179.8362 179.831 -0.3312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5366 LenP2D= 18351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.31D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00310 0.00317 0.00320 0.00444 0.00880 0.01600 0.01672 0.02154 0.02156 0.02156 0.02157 0.02157 0.02167 0.02202 0.03400 0.04454 0.05496 0.05497 0.05618 0.05641 0.05813 0.05867 0.07616 0.08338 0.13325 0.15896 0.15959 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16181 0.16338 0.17662 0.18723 0.18937 0.19870 0.21994 0.22961 0.24140 0.24867 0.24984 0.25001 0.28833 0.29016 0.31991 0.32960 0.33298 0.33780 0.33998 0.34095 0.34122 0.34131 0.34147 0.34269 0.34924 0.35192 0.35199 0.35208 0.35970 0.41016 0.42170 0.42667 0.46216 0.46476 0.46684 0.51845 0.78844 0.92091 RFO step: Lambda=-3.49924069D-08. 1 2 3 0.00153245 0.00000127 0.00000000 0.00000096 0.00000005 0.00000005 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 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 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 2.39084 2.39084 2.95235 2.95234 2.86894 2.67993 2.68440 2.86894 2.67992 2.68440 2.91590 2.09234 2.91591 2.09234 2.66466 2.07201 2.07201 2.66125 2.06921 2.06921 2.08641 2.08525 2.08664 2.08641 2.08525 2.08664 1.97882 1.97884 2.09704 2.11348 2.07213 2.09704 2.11347 2.07214 1.84313 1.84213 1.89021 2.00245 1.93599 1.94153 1.84314 1.84212 1.89023 2.00243 1.93599 1.94152 2.10546 2.08806 2.08962 2.10546 2.08806 2.08962 2.10533 2.09025 2.08760 2.10533 2.09025 2.08761 1.91361 1.94012 1.93454 1.88992 1.89552 1.88896 1.91361 1.94012 1.93454 1.88991 1.89552 1.88897 -2.03687 2.11861 0.03790 -2.03707 2.11842 0.03772 2.03624 -2.22610 -0.00785 -1.06978 0.95106 -3.11387 -3.13527 0.01688 -0.02841 3.12374 3.12254 -0.01783 0.01602 -3.12435 2.03641 -2.22594 -0.00771 -1.06965 0.95119 -3.11377 -3.13531 0.01684 -0.02842 3.12373 3.12258 -0.01779 0.01603 -3.12435 3.05312 0.96408 -1.13759 1.03170 -1.05734 3.12418 -1.18372 3.01042 0.90876 3.05310 0.96407 -1.13761 1.03167 -1.05736 3.12415 -1.18373 3.01042 0.90875 0.03513 -3.11704 -3.11703 0.01399 -0.01016 3.13021 3.13021 -0.01260 0.00005 0.00005 -0.00006 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00013 -0.00013 -0.00001 0.00001 -0.00006 -0.00001 0.00001 -0.00006 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00008 0.00008 0.00000 -0.00008 0.00007 0.00000 -0.00015 0.00003 -0.00002 0.00016 -0.00007 0.00003 -0.00015 0.00004 -0.00002 0.00015 -0.00007 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00007 -0.00008 -0.00010 0.00007 0.00003 0.00002 0.00007 -0.00008 -0.00010 0.00007 0.00003 0.00002 0.00089 0.00077 0.00073 0.00085 0.00073 0.00068 -0.00122 -0.00119 -0.00108 -0.00106 -0.00103 -0.00092 0.00030 0.00017 0.00014 0.00001 -0.00019 -0.00024 -0.00003 -0.00008 -0.00122 -0.00119 -0.00107 -0.00106 -0.00103 -0.00091 0.00030 0.00017 0.00014 0.00001 -0.00019 -0.00024 -0.00003 -0.00008 -0.00040 -0.00047 -0.00038 -0.00031 -0.00039 -0.00030 -0.00038 -0.00046 -0.00037 -0.00039 -0.00047 -0.00037 -0.00031 -0.00039 -0.00029 -0.00037 -0.00045 -0.00036 -0.00020 -0.00007 -0.00007 0.00006 -0.00003 0.00002 0.00002 0.00007 0.00001 0.00001 -0.00012 -0.00013 0.00008 0.00002 -0.00002 0.00009 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00012 0.00002 -0.00002 -0.00007 0.00003 -0.00007 0.00011 0.00003 -0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00003 0.00000 -0.00008 0.00004 0.00003 0.00004 -0.00003 0.00000 -0.00008 0.00015 0.00015 0.00004 0.00030 0.00030 0.00020 -0.00029 -0.00020 -0.00024 -0.00025 -0.00016 -0.00020 -0.00027 0.00002 -0.00031 -0.00002 0.00008 0.00005 0.00012 0.00009 -0.00026 -0.00018 -0.00022 -0.00021 -0.00013 -0.00018 -0.00027 0.00002 -0.00031 -0.00002 0.00008 0.00006 0.00012 0.00011 -0.00064 -0.00065 -0.00059 -0.00062 -0.00062 -0.00057 -0.00052 -0.00053 -0.00047 -0.00065 -0.00065 -0.00060 -0.00063 -0.00063 -0.00058 -0.00053 -0.00054 -0.00049 0.00041 0.00012 0.00012 -0.00017 -0.00003 -0.00001 0.00000 0.00001 0.00012 0.00012 -0.00026 -0.00026 0.00007 0.00003 -0.00007 0.00008 0.00003 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 -0.00007 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00009 0.00007 0.00001 -0.00009 0.00007 0.00001 -0.00023 0.00016 0.00001 0.00013 -0.00014 0.00006 -0.00022 0.00015 0.00001 0.00013 -0.00014 0.00006 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00011 -0.00005 -0.00007 0.00004 0.00002 -0.00005 0.00011 -0.00005 -0.00006 0.00004 0.00003 -0.00005 0.00105 0.00093 0.00077 0.00115 0.00103 0.00088 -0.00151 -0.00139 -0.00132 -0.00131 -0.00119 -0.00111 0.00003 0.00019 -0.00017 -0.00001 -0.00011 -0.00018 0.00009 0.00002 -0.00147 -0.00136 -0.00129 -0.00127 -0.00116 -0.00109 0.00003 0.00019 -0.00017 -0.00001 -0.00011 -0.00018 0.00009 0.00002 -0.00103 -0.00112 -0.00097 -0.00093 -0.00102 -0.00087 -0.00090 -0.00099 -0.00084 -0.00104 -0.00112 -0.00098 -0.00093 -0.00102 -0.00087 -0.00091 -0.00099 -0.00085 0.00021 0.00005 0.00005 -0.00010 -0.00005 0.00001 0.00002 0.00008 2.39096 2.39096 2.95210 2.95208 2.86902 2.67996 2.68433 2.86902 2.67996 2.68433 2.91586 2.09231 2.91587 2.09231 2.66458 2.07200 2.07200 2.66127 2.06919 2.06919 2.08638 2.08525 2.08662 2.08638 2.08525 2.08662 1.97885 1.97885 2.09695 2.11355 2.07215 2.09695 2.11354 2.07215 1.84290 1.84228 1.89022 2.00258 1.93585 1.94159 1.84292 1.84227 1.89024 2.00257 1.93585 1.94158 2.10545 2.08803 2.08966 2.10545 2.08803 2.08966 2.10532 2.09028 2.08758 2.10532 2.09028 2.08758 1.91372 1.94007 1.93447 1.88996 1.89554 1.88891 1.91371 1.94007 1.93447 1.88995 1.89555 1.88892 -2.03582 2.11954 0.03867 -2.03592 2.11946 0.03860 2.03474 -2.22749 -0.00916 -1.07108 0.94987 -3.11498 -3.13524 0.01707 -0.02857 3.12373 3.12243 -0.01802 0.01611 -3.12434 2.03493 -2.22730 -0.00900 -1.07092 0.95003 -3.11485 -3.13528 0.01703 -0.02859 3.12372 3.12247 -0.01797 0.01612 -3.12432 3.05208 0.96296 -1.13856 1.03077 -1.05836 3.12331 -1.18462 3.00944 0.90791 3.05206 0.96294 -1.13858 1.03074 -1.05838 3.12328 -1.18464 3.00943 0.90790 0.03533 -3.11699 -3.11698 0.01389 -0.01022 3.13023 3.13023 -0.01251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.006495 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.060586e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 3 4 7 8 7 9 11 8 10 12 13 15 14 16 10 17 18 12 19 20 21 22 23 24 25 26 1.2652 1.2652 1.5623 1.5623 1.5182 1.4182 1.4205 1.5182 1.4182 1.4205 1.543 1.1072 1.543 1.1072 1.4101 1.0965 1.0965 1.4083 1.095 1.095 1.1041 1.1035 1.1042 1.1041 1.1035 1.1042 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 2 7 7 9 8 8 10 3 3 3 5 5 13 4 4 4 6 6 14 5 5 10 6 6 9 5 5 12 6 6 11 7 7 7 21 21 22 8 8 8 24 24 25 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 11 11 10 12 12 5 13 15 13 15 15 6 14 16 14 16 16 10 17 17 9 18 18 12 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.3783 113.3789 120.1517 121.0932 118.7245 120.1518 121.093 118.7247 105.6033 105.5461 108.3012 114.7319 110.9239 111.2412 105.6043 105.5458 108.3019 114.7308 110.9239 111.2411 120.6339 119.6372 119.7262 120.6337 119.6371 119.7264 120.6264 119.7627 119.6108 120.6263 119.7627 119.611 109.6416 111.1609 110.8407 108.2843 108.6053 108.2297 109.6416 111.1607 110.8408 108.2841 108.6054 108.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1 1 1 2 2 2 9 9 9 11 11 11 7 7 11 11 7 7 9 9 10 10 10 12 12 12 8 8 12 12 8 8 10 10 3 3 3 5 5 5 15 15 15 4 4 4 6 6 6 16 16 16 5 5 17 17 5 5 19 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 7 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 5 13 15 6 14 16 3 13 15 3 13 15 10 17 10 17 12 19 12 19 4 14 16 4 14 16 9 18 9 18 11 20 11 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 18 6 18 6 20 6 -116.7042 121.3873 2.1717 -116.7155 121.3768 2.1612 116.6682 -127.5461 -0.4496 -61.2938 54.4919 -178.4115 -179.6375 0.9673 -1.6276 178.9772 178.9082 -1.0218 0.9178 -179.0123 116.6776 -127.537 -0.4416 -61.2864 54.499 -178.4056 -179.6402 0.9648 -1.6283 178.9767 178.9109 -1.0194 0.9185 -179.0119 174.9308 55.2376 -65.1792 59.1121 -60.5811 179.0021 -67.8222 172.4846 52.0678 174.9296 55.2369 -65.18 59.1104 -60.5823 179.0008 -67.8227 172.4845 52.0676 2.0126 -178.593 -178.5928 0.8016 -0.5824 179.3481 179.3478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26O1O1N2N2C3C3CCC3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6s9;s5;s6s11;s7;s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.057383 0.000000 1.227607 8.218429 0.000000 8.218222 1.227607 7.311839 0.000000 3.317114 5.829746 2.472127 5.025543 0.000000 5.829191 3.317173 5.025197 2.472234 2.789687 0.000000 2.258602 7.256692 1.503695 6.471254 1.491313 4.281000 0.000000 7.255957 2.258693 6.470765 1.503738 4.281148 1.491461 5.772460 0.000000 4.033919 5.269592 3.516920 4.684525 1.394841 2.416105 2.499757 3.782164 0.000000 5.268757 4.034490 4.683850 3.517399 2.415820 1.394890 3.781498 2.500433 1.394860 0.000000 4.149853 5.358574 3.069866 4.358591 1.394878 2.416041 2.500034 3.781762 2.416101 2.789711 0.000000 5.358217 4.150002 4.358378 3.069948 2.416055 1.394986 3.781850 2.499890 2.789999 2.416101 1.394942 0.000000 3.276191 7.712939 2.468407 6.941117 2.536311 5.099934 1.534461 6.546743 3.615174 4.780931 3.095727 4.401414 0.000000 7.711056 3.276534 6.939536 2.468611 5.099352 2.536329 6.545817 1.534438 4.781123 3.615634 4.400542 3.094988 7.416847 0.000000 2.268049 7.641056 2.104475 6.987265 2.123307 4.756497 1.099080 6.220598 2.555262 3.948036 3.397751 4.539125 2.127842 7.088951 0.000000 7.640202 2.268256 6.986710 2.104616 4.756685 2.123270 6.220550 1.099160 3.948703 2.555942 4.539057 3.397632 7.089832 2.128052 6.494571 0.000000 3.970352 5.996525 3.757210 5.562245 2.164609 3.394449 2.722884 4.643797 1.086694 2.144559 3.407154 3.876588 3.866469 5.669821 2.311408 4.611084 0.000000 5.995566 3.970943 5.561521 3.757730 3.394233 2.164603 4.643081 2.723697 2.144515 1.086765 3.876370 3.407193 5.669554 3.867343 4.610300 2.312305 2.450466 0.000000 4.182029 6.133284 2.979867 5.063839 2.167573 3.392263 2.728301 4.640121 3.408925 3.876118 1.086590 2.141310 2.959344 5.085329 3.786511 5.494174 4.318508 4.962837 0.000000 6.132874 4.182231 5.063585 2.980021 3.392297 2.167910 4.640289 2.728195 3.876509 3.409151 2.141337 1.086698 5.086397 2.958534 5.494325 3.786472 4.963158 4.318802 2.440588 0.000000 4.173045 7.279347 3.432027 6.635974 2.778507 5.023173 2.178741 6.401522 3.580320 4.644849 3.372931 4.487028 1.095852 7.452761 2.498808 6.877993 3.779735 5.446710 3.427652 5.200616 0.000000 3.768710 7.694020 2.742004 6.817338 2.869412 5.152329 2.197985 6.536084 4.140679 5.128457 2.911604 4.199328 1.096004 7.283454 3.064759 7.224152 4.615371 6.114408 2.417786 4.674751 1.770403 0.000000 3.220427 8.784603 2.721033 8.031835 3.476342 6.144246 2.179635 7.606476 4.472080 5.729969 4.123393 5.462298 1.096285 8.455298 2.434544 8.114308 4.531578 6.563477 3.902253 6.137559 1.771896 1.764769 0.000000 7.276781 4.173389 6.633753 3.432187 5.022222 2.778418 6.399995 2.178747 4.644802 3.580702 4.485755 3.371946 7.452044 1.095813 6.876501 2.499045 5.446764 3.780664 5.199052 3.426629 7.599582 7.392809 8.432456 0.000000 7.692283 3.768844 6.815845 2.742061 5.151699 2.869557 6.535187 2.197946 5.128602 4.141064 4.198437 2.910888 7.283424 1.095959 7.223295 3.064904 6.114580 4.616112 4.673646 2.416850 7.393451 6.992166 8.321817 1.770381 0.000000 8.782676 3.220893 8.030279 2.721325 6.143794 3.476364 7.605686 2.179554 5.730261 4.472606 5.461574 4.122793 8.455558 1.096315 8.113559 2.434671 6.563864 4.532519 6.136647 3.901576 8.433521 8.322103 9.504833 1.771869 1.764743 0.000000 1.7722526 0.2961121 0.2876410 -9.94069 -9.92856 -9.92853 -9.91934 -9.91897 -9.91602 -9.91566 -9.90694 -9.90694 -1.09418 -1.09418 -0.81810 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1.11304 1.13837 1.17790 1.18450 1.21184 1.23270 1.24739 1.29446 1.32979 1.40461 1.49685 1.61157 1.61585 22.29994 22.51013 22.55172 22.57790 22.58813 22.62786 22.67401 22.68013 22.74109 22.79892 31.34077 31.34514 41.43716 41.43895 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 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 -18.82830 -18.82830 -14.11271 -14.11270 -9.94071 -9.94069 -9.92856 -9.92853 -9.91934 -9.91897 -9.91602 -9.91566 -9.90694 -9.90694 -1.09418 -1.09418 -0.81810 -0.78303 -0.74957 -0.69889 -0.68088 -0.63876 -0.63796 -0.58627 -0.57730 -0.52879 -0.52535 -0.48258 -0.45898 -0.45084 -0.43971 -0.43007 -0.42434 -0.41308 -0.41236 -0.39542 -0.38198 -0.37244 -0.36913 -0.36255 -0.35877 -0.35803 -0.33373 -0.32905 -0.32497 -0.30707 -0.30474 -0.24616 -0.24398 -0.18582 -0.18125 -0.14287 -0.14064 -0.05248 -0.05177 0.07547 0.07904 0.08288 0.09589 0.10252 0.10804 0.11905 0.12655 0.13442 0.13784 0.14081 0.15000 0.15695 0.15930 0.16165 0.16923 0.18840 0.19005 0.21559 0.21927 0.22760 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2.197242 6.633940 4.192434 5.190463 2.898746 4.217435 1.103468 7.345977 3.117222 7.346303 4.674022 6.197075 2.350457 4.700453 1.789159 0.000000 3.373593 8.795755 2.751452 8.073341 3.524509 6.275726 2.193751 7.765978 4.586174 5.856830 4.170356 5.538602 1.104205 8.601451 2.506441 8.306094 4.652048 6.716763 3.894975 6.215908 1.793371 1.788642 0.000000 7.285828 4.320882 6.694493 3.450652 5.187052 2.830081 6.593128 2.178357 4.803300 3.718834 4.583348 3.422543 7.623656 1.104081 7.096332 2.587801 5.631669 3.924702 5.293785 3.411778 7.806425 7.470113 8.606543 0.000000 7.639072 3.792182 6.794431 2.669853 5.220970 2.864412 6.633883 2.197243 5.190399 4.192379 4.217435 2.898778 7.345976 1.103469 7.346246 3.117220 6.196993 4.673952 4.700470 2.350566 7.470186 6.977288 8.386025 1.789157 0.000000 8.795383 3.373462 8.073189 2.751454 6.275692 3.524501 7.765928 2.193754 5.856771 4.586121 5.538601 4.170379 8.601474 1.104205 8.306040 2.506440 6.716684 4.651973 6.215921 3.895042 8.606652 8.386048 9.656102 1.793373 1.788645 0.000000 1.6429356 0.2955711 0.2850681 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5360 LenP2D= 18278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.84D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -646.936520817731 -646.915694259030 0.020826558701 -644.067869078007 2.847825181022 -644.067806318251 0.000062759756 -643.688933275898 0.378873042353 -645.701078993634 -2.012145717736 -641.247690946444 4.453388047190 -646.936088049964 -5.688397103520 -647.134244403320 -0.198156353356 -647.200438244109 -0.066193840790 -647.206798110671 -0.006359866562 -647.207067587424 -0.000269476752 -647.207136385959 -0.000068798535 -647.207165671144 -0.000029285185 -647.207168799935 -0.000003128791 -647.207169497723 -0.000000697789 -647.207169554263 -0.000000056539 -647.207169558508 -0.000000004245 -647.207169560667 -0.000000002159 -647.207169560973 -0.000000000306 -647.207169560983 -0.000000000010 -647.207169560978 0.000000000005 -647.207169561 22 6.451210540120e+02 -3.176143417070e+03 1.050676559535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 536870912 MDV= 445232440 LenX= 445232440 LenY= 445205103 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02321499e-04 1.72894934e-04 -2.22077582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.039064474 -0.029334462 -0.030702713 0.039065515 0.029336228 -0.030671499 0.027523121 0.011655509 0.038236318 -0.027534281 -0.011701010 0.038225943 -0.011843938 0.001005157 0.004678178 0.011795566 -0.001033758 0.004828847 -0.001434905 0.023681947 -0.016259478 0.001325334 -0.023610830 -0.016428276 0.000889877 -0.002123428 -0.010058049 -0.000739537 0.002120414 -0.010149599 0.005196312 -0.002229289 0.012545179 -0.005178700 0.002228612 0.012516035 -0.003703353 0.000870937 0.008838769 0.003762108 -0.000851974 0.008802437 -0.001989904 -0.001621548 -0.007225331 0.002006890 0.001619351 -0.007171467 -0.005038529 0.000292940 -0.004450689 0.005027416 -0.000284381 -0.004418249 -0.005051087 0.000535647 0.003734690 0.005028257 -0.000538182 0.003655438 0.003765204 0.002074478 -0.003451545 0.002106017 -0.000968720 0.005294256 -0.005799535 0.000466716 -0.001116594 -0.003781944 -0.002084266 -0.003461689 -0.002113470 0.000964960 0.005319963 0.005782043 -0.000471048 -0.001110874 0.039065515 0.013687216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.221790575486 -647.221936181337 -0.000145605852 -647.221880215832 0.000055965505 -647.221940021744 -0.000059805912 -647.221943114716 -0.000003092971 -647.221903926306 0.000039188410 -647.221904074388 -0.000000148082 -647.221904077564 -0.000000003176 -647.221904156522 -0.000000078957 -647.221904160086 -0.000000003565 -647.221904160035 0.000000000051 -647.221904160198 -0.000000000163 -647.221904160187 0.000000000011 -647.221904160 13 6.442060517741e+02 -3.153015769720e+03 1.039790735291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 536870912 MDV= 445232440 LenX= 445232440 LenY= 445205103 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.828126 -18.828124 -14.113652 -14.113651 -9.949343 -9.949334 -9.936248 -9.936226 -9.925026 -9.924711 -9.922379 -9.922064 -9.909807 -9.909805 -1.061331 -1.061326 -0.807900 -0.773764 -0.740997 -0.693754 -0.675124 -0.633020 -0.631049 -0.581619 -0.573298 -0.529500 -0.521678 -0.475568 -0.453157 -0.441263 -0.436100 -0.417944 -0.412992 -0.410445 -0.404640 -0.391717 -0.378763 -0.367686 -0.366263 -0.358427 -0.353755 -0.353650 -0.330605 -0.328907 -0.327842 -0.312600 -0.307546 -0.244495 -0.243323 -0.189516 -0.184552 -0.149341 -0.146373 -0.057646 -0.054972 0.060816 0.077645 0.080246 0.091641 0.091927 0.097326 0.102730 0.107307 0.127551 0.132831 0.134733 0.144184 0.150999 0.154431 0.156660 0.159132 0.176049 0.181238 0.205886 0.216866 0.220269 0.229479 0.236353 0.236387 0.245627 0.249918 0.270541 0.278896 0.296164 0.310951 0.312912 0.325022 0.335180 0.338816 0.349689 0.365293 0.368395 0.378829 0.381114 0.392648 0.405425 0.409580 0.416646 0.423038 0.423953 0.447665 0.451425 0.457312 0.480745 0.502120 0.528097 0.544465 0.548340 0.549739 0.576535 0.583742 0.590346 0.609658 0.619528 0.647160 0.656536 0.669837 0.674000 0.687993 0.699704 0.728446 0.770809 0.778856 0.802426 0.811041 0.891259 0.896511 0.911412 0.918915 0.970334 1.003799 1.015884 1.033336 1.058069 1.069557 1.084109 1.089980 1.109271 1.130375 1.174453 1.178529 1.212811 1.213148 1.230024 1.280377 1.323931 1.400011 1.483815 1.581585 1.581879 22.295480 22.506862 22.545981 22.567509 22.581339 22.620860 22.652644 22.652887 22.724917 22.771900 31.321500 31.322821 41.421426 41.422999 29.116959 29.116960 22.048365 22.048384 15.955123 15.956018 15.953988 15.956465 15.954424 15.954713 15.954369 15.954034 15.956499 15.956523 2.644194 2.644314 1.501684 1.601289 1.654642 1.603465 1.701431 1.790136 1.962352 1.893171 1.388308 1.940684 1.421471 1.086861 1.802806 1.680522 1.561997 1.547431 1.482030 1.273447 1.604603 1.231097 1.463553 1.579552 1.470589 1.294329 1.375250 1.493731 1.241108 1.451817 1.630316 1.530444 1.446279 1.143923 1.374695 2.369887 2.336796 2.494695 2.504096 1.633406 1.390883 1.892035 1.227147 1.188109 1.810841 1.067685 1.250893 1.564264 1.565834 1.221031 1.573021 1.230774 1.567121 1.258660 1.087260 1.217554 1.319657 1.551241 1.077145 1.603158 1.245770 1.448979 1.193325 1.310949 1.678966 2.024348 1.278591 1.637012 1.349698 1.601513 1.968003 1.984356 1.701113 2.097879 1.665916 1.974017 2.095639 2.175614 2.186846 2.010855 2.238303 1.765430 1.797049 1.952365 1.760077 2.347293 1.871414 1.940041 2.123156 1.722908 2.116014 1.911204 2.105038 2.501064 2.676650 2.089302 2.362878 2.313829 3.345816 2.089903 2.515691 2.155594 1.882505 2.241483 2.057433 2.212951 2.268001 2.436478 2.117364 2.451675 2.445686 3.007833 2.859180 2.981530 2.979834 3.064789 3.008051 3.006715 2.906047 2.842918 2.863333 2.679124 2.686641 2.762651 2.791862 2.638007 2.609058 2.579746 3.684311 3.465717 2.911638 2.947596 2.890428 3.016226 4.861831 4.775641 57.411673 57.418238 57.411345 57.406283 57.401733 57.396967 57.388212 57.379402 57.400007 57.383081 80.074397 80.074101 105.848693 105.848303 6.442060517741D+02 PT926.600S 2017-04-10T12:50:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.161236 -0.161221 0.069430 0.069415 0.547910 0.547766 -0.372912 -0.372832 -0.450196 -0.450180 -0.390436 -0.390187 -0.705072 -0.705086 0.248060 0.248009 0.248092 0.248023 0.252055 0.251994 0.242152 0.236121 0.236024 0.242175 0.236128 0.236007 0.00000 -9.94933 -9.93625 -9.93623 -9.92503 -9.92471 -9.92238 -9.92206 -9.90981 -9.90980 -1.06133 -1.06133 -0.80790 -0.77376 -0.74100 -0.69375 -0.67512 -0.63302 -0.63105 -0.58162 -0.57330 -0.52950 -0.52168 -0.47557 -0.45316 -0.44126 -0.43610 -0.41794 -0.41299 -0.41045 -0.40464 -0.39172 -0.37876 -0.36769 -0.36626 -0.35843 -0.35375 -0.35365 -0.33060 -0.32891 -0.32784 -0.31260 -0.30755 -0.24449 -0.24332 -0.18952 -0.18455 -0.14934 -0.14637 -0.05765 -0.05497 0.06082 0.07764 0.08025 0.09164 0.09193 0.09733 0.10273 0.10731 0.12755 0.13283 0.13473 0.14418 0.15100 0.15443 0.15666 0.15913 0.17605 0.18124 0.20589 0.21687 0.22027 0.22948 0.23635 0.23639 0.24563 0.24992 0.27054 0.27890 0.29616 0.31095 0.31291 0.32502 0.33518 0.33882 0.34969 0.36529 0.36840 0.37883 0.38111 0.39265 0.40542 0.40958 0.41665 0.42304 0.42395 0.44767 0.45143 0.45731 0.48074 0.50212 0.52810 0.54446 0.54834 0.54974 0.57654 0.58374 0.59035 0.60966 0.61953 0.64716 0.65654 0.66984 0.67400 0.68799 0.69970 0.72845 0.77081 0.77886 0.80243 0.81104 0.89126 0.89651 0.91141 0.91891 0.97033 1.00380 1.01588 1.03334 1.05807 1.06956 1.08411 1.08998 1.10927 1.13037 1.17445 1.17853 1.21281 1.21315 1.23002 1.28038 1.32393 1.40001 1.48382 1.58159 1.58188 22.29548 22.50686 22.54598 22.56751 22.58134 22.62086 22.65264 22.65289 22.72492 22.77190 31.32150 31.32282 41.42143 41.42300 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 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 -18.82813 -18.82812 -14.11365 -14.11365 -9.94934 -9.94933 -9.93625 -9.93623 -9.92503 -9.92471 -9.92238 -9.92206 -9.90981 -9.90980 -1.06133 -1.06133 -0.80790 -0.77376 -0.74100 -0.69375 -0.67512 -0.63302 -0.63105 -0.58162 -0.57330 -0.52950 -0.52168 -0.47557 -0.45316 -0.44126 -0.43610 -0.41794 -0.41299 -0.41045 -0.40464 -0.39172 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13277 0.85885 0.99831 0.92358 0.93082 1.11284 1.23389 0.28093 0.34748 0.35720 1.13277 0.85885 0.99831 0.92358 0.93083 1.11227 1.23444 0.28089 0.34722 0.35750 1.16057 0.82951 0.96653 0.87303 0.73947 0.83305 1.07501 0.12351 0.13123 0.21219 1.16057 0.82951 0.96653 0.87302 0.73952 0.83274 1.07527 0.12346 0.13105 0.21243 1.17440 0.81401 0.75646 0.39957 0.87845 0.78259 0.92363 -0.14431 0.20411 -0.30799 1.17440 0.81401 0.75646 0.39957 0.87845 0.78259 0.92363 -0.14431 0.20408 -0.30796 1.17440 0.81387 0.73790 0.66812 0.87016 0.81403 0.90819 0.09551 0.04443 0.21855 1.17440 0.81387 0.73790 0.66812 0.87017 0.81415 0.90807 0.09552 0.04449 0.21850 1.17440 0.81402 0.75229 0.56460 0.91932 0.76211 0.92933 0.12464 0.24433 0.14666 1.17440 0.81402 0.75229 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-2.90450152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0005 -0.7383 0.7383 -96.0837 -85.8652 -77.1602 -21.6037 -0.0136 -0.0056 -9.7140 0.5045 9.2095 -21.6037 -0.0136 -0.0056 0.0296 0.0118 -7.3892 0.0212 0.0121 -1.9082 0.0104 0.0078 -0.1498 -2.1899 -4279.5289 -569.9967 -392.2019 -268.6377 -0.2092 58.6610 -0.0334 -0.0124 -0.0925 -810.2127 -735.6286 -177.8967 -0.0598 -0.0017 16.1452 0 -647.2219042 4.453E-9 2.43E-5 -7.2221457,0.3751017,6.847044,-16.0618408,-0.0101027,-0.0041804 C01 [X(C10H12N2O2)] -0.0000475 0.0002057 -0.2904502 @ -0.000031575 -0.000027042 -0.000031650 0.000030512 0.000026007 -0.000032480 0.000069443 0.000062728 0.000000899 -0.000068840 -0.000063099 0.000002563 0.000038063 -0.000012848 0.000024383 -0.000038116 0.000012738 0.000024409 -0.000071684 -0.000015177 0.000038204 0.000071403 0.000016694 0.000036820 0.000012999 -0.000015352 -0.000010881 -0.000013389 0.000015227 -0.000010538 -0.000024486 0.000003182 -0.000015304 0.000024505 -0.000003121 -0.000015532 0.000010214 0.000014361 -0.000025330 -0.000009421 -0.000014106 -0.000024957 0.000006166 -0.000004208 0.000005330 -0.000005757 0.000003568 0.000005107 -0.000001168 0.000001183 0.000005668 0.000001058 -0.000001294 0.000005555 0.000002243 0.000000142 -0.000003070 -0.000002198 0.000000136 -0.000003144 -0.000001511 -0.000002964 0.000009858 -0.000002143 -0.000003797 0.000002593 0.000006461 0.000000024 -0.000000302 0.000001398 0.000003356 0.000009712 0.000002158 0.000003769 0.000002530 -0.000006333 -0.000000108 -0.000000442 180.11919999999992 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26O1O1N2N2C3C3CCC3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6s9;s5;s6s11;s7;s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000002420 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26O1O1N2N2C3C3CCC3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6s9;s5;s6s11;s7;s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29638.inp" -scrdir="/scratch/" chk=000002420-Freq.chk nprocshared=4 mem=4GB #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 000002420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000099 0.000030 0.039419 0.011793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.665291e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.7970906451 164 384 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26O1O1N2N2C3C3CCC3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6s9;s5;s6s11;s7;s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.030951 0.000000 1.265178 8.152444 0.000000 8.152287 1.265177 7.227907 0.000000 3.335741 5.808730 2.453906 5.012138 0.000000 5.808510 3.335848 5.012084 2.453917 2.855637 0.000000 2.368573 7.248027 1.562316 6.481944 1.518179 4.373572 0.000000 7.247766 2.368576 6.481871 1.562310 4.373573 1.518180 5.891579 0.000000 4.070470 5.275190 3.528560 4.683963 1.418155 2.457106 2.545371 3.845310 0.000000 5.274910 4.070722 4.683873 3.528648 2.457108 1.418155 3.845310 2.545372 1.410076 0.000000 4.120572 5.306389 3.020798 4.308221 1.420525 2.457511 2.559345 3.853183 2.442419 2.819764 0.000000 5.306286 4.120596 4.308233 3.020743 2.457515 1.420523 3.853187 2.559341 2.819765 2.442419 1.408274 0.000000 3.390687 7.709480 2.472642 6.972446 2.577975 5.227586 1.543028 6.701654 3.719456 4.898947 3.139765 4.477058 0.000000 7.709118 3.390609 6.972293 2.472636 5.227543 2.577963 6.701593 1.543032 4.898874 3.719388 4.477056 3.139795 7.559765 0.000000 2.414894 7.685183 2.180171 7.043780 2.175187 4.874613 1.107220 6.363389 2.632955 4.041112 3.474493 4.632237 2.201094 7.271865 0.000000 7.684900 2.414910 7.043702 2.180174 4.874613 2.175187 6.363388 1.107219 4.041112 2.632956 4.632232 3.474488 7.271929 2.201095 6.664989 0.000000 4.043489 6.028768 3.791488 5.587160 2.179738 3.446985 2.746656 4.717794 1.096463 2.173437 3.437999 3.916189 3.971148 5.808867 2.366743 4.716678 0.000000 6.028437 4.043787 5.587047 3.791604 3.446987 2.179738 4.717796 2.746657 2.173439 1.096463 3.916189 3.437999 5.808961 3.971059 4.716678 2.366744 2.497491 0.000000 4.134028 6.075244 2.909305 5.018155 2.182004 3.445640 2.770328 4.727251 3.437077 3.914722 1.094978 2.169347 2.949361 5.165753 3.840980 5.599198 4.346537 5.011156 0.000000 6.075187 4.133920 5.018197 2.909168 3.445645 2.182002 4.727258 2.770320 3.914724 3.437077 2.169349 1.094979 5.165738 2.949452 5.599206 3.840971 5.011157 4.346536 2.490378 0.000000 4.320937 7.286286 3.450658 6.694720 2.830109 5.187147 2.178354 6.593257 3.718969 4.803448 3.422498 4.583360 1.104080 7.623734 2.587796 7.096466 3.924874 5.631856 3.411635 5.293763 0.000000 3.792268 7.639399 2.669868 6.794571 2.864423 5.221010 2.197243 6.633940 4.192434 5.190463 2.898746 4.217434 1.103469 7.345976 3.117222 7.346303 4.674022 6.197075 2.350457 4.700453 1.789159 0.000000 3.373592 8.795755 2.751452 8.073341 3.524509 6.275726 2.193751 7.765978 4.586175 5.856830 4.170356 5.538601 1.104205 8.601451 2.506441 8.306094 4.652048 6.716764 3.894975 6.215908 1.793371 1.788643 0.000000 7.285828 4.320882 6.694492 3.450652 5.187053 2.830081 6.593128 2.178358 4.803299 3.718834 4.583348 3.422543 7.623657 1.104081 7.096331 2.587801 5.631669 3.924702 5.293785 3.411778 7.806425 7.470113 8.606543 0.000000 7.639073 3.792182 6.794431 2.669853 5.220971 2.864412 6.633884 2.197243 5.190399 4.192379 4.217434 2.898779 7.345977 1.103468 7.346246 3.117220 6.196994 4.673952 4.700471 2.350566 7.470186 6.977288 8.386025 1.789158 0.000000 8.795383 3.373462 8.073189 2.751454 6.275692 3.524501 7.765928 2.193754 5.856770 4.586121 5.538601 4.170379 8.601474 1.104204 8.306040 2.506440 6.716684 4.651973 6.215921 3.895042 8.606652 8.386047 9.656102 1.793374 1.788645 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,9,11,10,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26O1O1N2N2C3C3CCC3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6s9;s5;s6s11;s7;s8;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6429358 0.2955711 0.2850681 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= 5886 NPrTT= 30220 LenC2= 5360 LenP2D= 18278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.84D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -646.944948431756 -646.937467629482 0.007480802274 -644.422443636018 2.515023993464 -644.422388200142 0.000055435876 -644.058691483693 0.363696716449 -645.589076011631 -1.530384527938 -640.520892596348 5.068183415283 -646.950465319927 -6.429572723579 -647.148879108055 -0.198413788128 -647.214375486790 -0.065496378735 -647.221321531595 -0.006946044804 -647.221758656712 -0.000437125118 -647.221879417707 -0.000120760995 -647.221895749186 -0.000016331478 -647.221896711815 -0.000000962629 -647.221897726564 -0.000001014749 -647.221897816348 -0.000000089784 -647.221897818202 -0.000000001854 -647.221897818478 -0.000000000276 -647.221897818511 -0.000000000033 -647.221897818522 -0.000000000011 -647.221897819 21 6.442060933465e+02 -3.153015879164e+03 1.039790797354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 536870912 MDV= 445232168 LenX= 445232168 LenY= 445204831 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 536870484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 1.49D+03 2.72D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.57D+02 2.76D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 1.04D+00 1.25D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.06D-03 3.99D-03. 54 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.38D-07 3.94D-05. 4 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 6.12D-12 2.57D-07. 3 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.94D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.746 -13.031 100.448 -0.002 -0.005 112.543 496.658 -74.788 186.509 -0.011 -0.017 239.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.700S 2017-04-10T12:56:16.000+02:00 -18.82812 -18.82812 -14.11365 -14.11365 -9.94934 -9.94933 -9.93624 -9.93622 -9.92503 -9.92471 -9.92238 -9.92206 -9.90981 -9.90980 -1.06133 -1.06133 -0.80790 -0.77376 -0.74100 -0.69375 -0.67512 -0.63302 -0.63105 -0.58162 -0.57330 -0.52950 -0.52168 -0.47557 -0.45316 -0.44126 -0.43610 -0.41794 -0.41299 -0.41044 -0.40464 -0.39172 -0.37876 -0.36769 -0.36626 -0.35843 -0.35375 -0.35365 -0.33060 -0.32891 -0.32784 -0.31260 -0.30755 -0.24449 -0.24332 -0.18952 -0.18455 -0.14934 -0.14637 -0.05765 -0.05497 0.06081 0.07764 0.08025 0.09164 0.09193 0.09733 0.10273 0.10731 0.12755 0.13283 0.13473 0.14418 0.15100 0.15443 0.15666 0.15913 0.17605 0.18124 0.20589 0.21687 0.22027 0.22947 0.23636 0.23639 0.24563 0.24991 0.27054 0.27890 0.29617 0.31095 0.31292 0.32502 0.33518 0.33881 0.34970 0.36529 0.36840 0.37882 0.38109 0.39264 0.40545 0.40961 0.41665 0.42305 0.42394 0.44767 0.45144 0.45731 0.48078 0.50212 0.52810 0.54447 0.54834 0.54974 0.57653 0.58374 0.59036 0.60966 0.61952 0.64717 0.65653 0.66983 0.67400 0.68800 0.69970 0.72846 0.77082 0.77886 0.80242 0.81105 0.89126 0.89651 0.91141 0.91892 0.97034 1.00380 1.01590 1.03333 1.05807 1.06958 1.08411 1.08998 1.10929 1.13037 1.17445 1.17853 1.21281 1.21315 1.23003 1.28039 1.32394 1.40001 1.48381 1.58159 1.58188 22.29548 22.50686 22.54598 22.56751 22.58134 22.62086 22.65264 22.65289 22.72492 22.77190 31.32150 31.32282 41.42143 41.42300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.176687 -0.176688 0.055897 0.055897 0.519085 0.519092 -0.345116 -0.345125 -0.431711 -0.431726 -0.369802 -0.369804 -0.691973 -0.691962 0.252464 0.252466 0.239202 0.239200 0.243540 0.243545 0.236891 0.234271 0.233937 0.236893 0.234274 0.233939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.176687 -0.176688 0.055897 0.055897 0.519085 0.519092 -0.092651 -0.092659 -0.192510 -0.192525 -0.126262 -0.126258 0.013126 0.013143 0.00000 4.98367635e-05 -1.74307359e-05 2.90478518e-01 2.45745775e+02 -1.30307441e+01 1.00448435e+02 -2.01077880e-03 -4.68463203e-03 1.12543417e+02 -13.2489 -2.2076 -0.0007 -0.0005 0.0005 10.2280 19.8116 28.4373 57.0449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7448 27.9302 57.0445 59.0157 92.9171 128.3139 161.3605 178.8576 179.5374 226.1846 256.1203 257.7032 321.2048 381.7016 401.4483 406.8212 444.0681 456.1380 473.9695 559.4174 585.9581 630.6494 703.8638 730.4967 760.1461 772.8554 810.8341 839.8002 843.4610 952.9306 969.0591 970.0809 975.7544 1012.0232 1043.8645 1045.4315 1071.0559 1094.9491 1137.6951 1188.6146 1201.3919 1208.3084 1250.7485 1250.9672 1288.0719 1297.8354 1343.9995 1381.8736 1381.9036 1390.4705 1407.8078 1415.3467 1418.7764 1462.3733 1463.8179 1473.7281 1473.9096 1500.8401 1575.0494 1610.9767 2993.2571 2993.4267 3009.1233 3009.5149 3093.4887 3093.5892 3099.3949 3099.5405 3122.3000 3140.1015 3144.8228 3162.2901 5.8869 6.1868 9.9239 4.5051 5.8943 4.4277 3.2797 1.0419 1.0615 3.8294 4.1176 6.6154 4.5095 5.1107 3.2812 3.5672 5.5668 4.7304 5.1628 2.6409 4.2961 7.0782 3.6591 4.1205 3.5254 2.3065 3.2575 1.3235 1.5299 1.4365 1.6677 1.6992 2.5141 2.6657 1.4747 1.4658 2.2672 2.3841 1.4890 1.3712 1.7699 1.8968 1.4132 1.3757 1.4283 1.8251 1.3008 1.2828 1.2842 4.5351 6.1919 2.4352 7.7707 1.0626 1.0558 1.0530 1.0497 2.4841 6.4321 6.2316 1.0349 1.0349 1.0859 1.0859 1.1006 1.1006 1.0998 1.0999 1.0872 1.0874 1.0968 1.0967 0.0014 0.0028 0.0190 0.0092 0.0300 0.0430 0.0503 0.0196 0.0202 0.1154 0.1591 0.2588 0.2741 0.4387 0.3116 0.3478 0.6468 0.5799 0.6833 0.4869 0.8691 1.6586 1.0681 1.2955 1.2002 0.8117 1.2618 0.5500 0.6413 0.7686 0.9227 0.9421 1.4103 1.6086 0.9468 0.9438 1.5324 1.6841 1.1355 1.1414 1.5052 1.6317 1.3026 1.2684 1.3962 1.8113 1.3843 1.4433 1.4449 5.1661 7.2304 2.8741 9.2159 1.3389 1.3330 1.3475 1.3435 3.2967 9.4014 9.5286 5.4629 5.4637 5.7933 5.7948 6.2055 6.2057 6.2247 6.2256 6.2448 6.3173 6.3909 6.4617 3.9832 0.6942 0.3735 1.8093 1.8430 0.0201 0.0153 0.0162 0.0000 0.9690 0.4123 0.2280 6.3588 0.1201 0.8219 1.1813 0.2530 0.5695 7.6944 56.0580 0.0123 3.2968 70.3123 1.9191 3.0421 16.4566 1.1896 11.2219 58.9501 0.4773 0.1955 0.5418 15.0381 1.3167 0.0048 10.1798 3.5747 50.3402 6.8037 0.1517 17.3424 0.0244 0.0071 7.3243 6.5895 0.1751 4.2184 9.4920 43.4028 0.3782 558.3900 8.4709 2.2636 6.6024 7.1059 10.3352 18.2840 10.3329 0.1313 0.0110 35.5589 7.0611 11.4974 23.1874 40.4734 0.0024 10.4520 25.3926 6.0003 5.3772 17.7355 5.6008 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 0.02 0.29 0.10 -0.02 0.29 0.01 -0.03 0.14 -0.01 0.03 0.14 -0.01 0.05 -0.07 0.01 -0.05 -0.07 -0.01 0.08 -0.06 0.01 -0.08 -0.06 0.00 0.03 -0.06 0.00 -0.03 -0.06 0.00 0.02 -0.06 0.00 -0.02 -0.06 0.01 -0.04 -0.21 -0.01 0.04 -0.21 -0.04 0.21 -0.05 0.04 -0.21 -0.05 -0.01 0.04 -0.07 0.01 -0.04 -0.07 -0.01 0.04 -0.07 0.01 -0.04 -0.07 -0.01 0.01 -0.36 0.06 -0.20 -0.21 0.01 -0.02 -0.19 0.01 -0.01 -0.36 -0.06 0.20 -0.21 -0.01 0.02 -0.19 0.23 0.17 -0.08 0.23 0.17 0.08 0.04 0.05 -0.01 0.04 0.05 0.01 -0.04 -0.09 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