Gaussian 09 GINC-KIMIK2022 CBGUSER 000221868 EM64L-G09RevD.01 1-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 214.1552999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,17,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2s3;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17142.inp" -scrdir="/scratch/" chk=000221868.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 000221868 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 30 17 4 17 19 5 6 18 7 9 8 10 11 20 12 21 13 22 14 23 15 24 16 25 15 26 16 27 28 29 1.3868 0.9957 1.2139 1.4932 1.3865 1.0204 1.5203 1.5207 1.1342 1.4042 1.4018 1.4015 1.4024 1.3966 1.0906 1.3981 1.0909 1.3985 1.0906 1.397 1.0897 1.3988 1.089 1.3982 1.0893 1.3974 1.0891 1.3991 1.089 1.0883 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 17 4 4 17 3 3 3 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 17 19 19 5 6 18 6 18 18 7 9 9 8 10 10 11 20 20 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 15 26 26 16 27 27 13 28 28 14 29 29 2 3 3 110.9131 118.9983 117.2612 119.3364 110.5202 108.1585 107.6358 113.7728 106.8016 109.7878 119.2786 121.2246 119.4083 119.2225 120.905 119.8449 120.2244 120.2322 119.5433 119.9566 120.2625 119.7794 120.1555 120.5026 119.3394 119.9974 120.0078 119.9917 120.2189 119.7963 119.9847 120.159 119.7953 120.0455 120.2895 119.6883 120.0215 120.1264 119.8927 119.9809 119.6932 120.121 120.1852 119.9146 120.057 120.0283 121.7018 109.1898 129.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 30 30 17 17 17 19 19 19 4 4 19 19 3 3 6 6 18 18 3 3 5 5 18 18 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 2 3 5 6 18 5 6 18 1 2 1 2 7 9 7 9 7 9 8 10 8 10 8 10 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 15 24 15 24 16 25 16 25 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 29 2.6499 -174.2127 -141.1644 93.6842 -24.8784 62.522 -62.6294 178.808 -167.3409 16.0951 -11.5232 171.9127 -156.4371 27.0035 -34.5343 148.9064 86.7594 -89.8 -103.1425 74.9445 133.6561 -48.257 14.0419 -167.8712 -177.6215 2.3263 -0.9989 178.949 177.7305 -1.696 1.1755 -178.251 178.5118 -1.035 0.4042 -179.1426 -178.3809 2.2563 -0.3057 -179.6685 0.2085 -179.8949 -179.7397 0.1569 -0.2576 179.9419 179.2914 -0.509 -0.5648 179.734 178.8684 -0.8329 0.0599 -179.9376 179.4228 -0.5746 0.4109 -179.8741 -179.4856 0.2294 0.0113 -179.9036 179.8112 -0.1037 -0.2333 -179.9481 179.467 -0.2478 0.0878 -179.9973 -179.9148 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7562 LenP2D= 25328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00471 0.00598 0.00729 0.01435 0.01724 0.01789 0.01884 0.02062 0.02084 0.02089 0.02095 0.02104 0.02106 0.02109 0.02110 0.02112 0.02114 0.02116 0.02117 0.02122 0.02126 0.02155 0.02200 0.04805 0.06421 0.06761 0.07133 0.14681 0.15859 0.15968 0.15998 0.15999 0.16000 0.16001 0.16002 0.16004 0.16011 0.16022 0.16153 0.20168 0.20560 0.21921 0.21997 0.22004 0.22007 0.22077 0.23480 0.24008 0.24532 0.25134 0.25537 0.29381 0.30761 0.31818 0.32247 0.33394 0.34727 0.34807 0.34904 0.34918 0.34924 0.34937 0.34953 0.34973 0.35025 0.35668 0.41659 0.41694 0.41843 0.42411 0.44104 0.44781 0.45421 0.45540 0.45672 0.45820 0.45988 0.46062 0.46505 0.48128 0.48727 0.53483 0.80674 RFO step: Lambda=-5.70070822D-08. 1 2 0.00054812 0.00000026 0.00000022 0.00000018 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 R30 R31 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 A49 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.67228 1.87283 2.37858 2.79549 2.59133 1.93046 2.90692 2.90646 2.09312 2.68205 2.67680 2.67720 2.68007 2.66764 2.07075 2.67039 2.07279 2.67183 2.06998 2.66843 2.07292 2.67318 2.07093 2.67182 2.07056 2.66980 2.07101 2.67389 2.07095 2.07059 2.07074 1.88385 2.12463 2.08262 2.05970 1.94756 1.91760 1.82422 2.00423 1.88194 1.87767 2.09504 2.11491 2.07091 2.08286 2.12175 2.07672 2.10647 2.08724 2.08948 2.10526 2.08304 2.09484 2.10698 2.08417 2.09195 2.10315 2.08990 2.09005 2.09949 2.08887 2.09483 2.09569 2.09190 2.09559 2.09904 2.08877 2.09536 2.09756 2.09184 2.09378 2.08341 2.09960 2.10017 2.08797 2.09802 2.09720 2.14957 1.91527 2.21829 -0.00732 -3.13894 -2.26553 1.77396 -0.23626 1.07259 -1.17111 3.10186 -3.05953 0.09253 -0.11199 3.04008 -2.86847 0.34721 -0.67170 2.54398 1.42094 -1.64657 -1.64444 1.43105 2.42654 -0.78115 0.33154 -2.87615 -3.07593 0.06680 -0.00657 3.13616 3.08107 -0.04631 0.01256 -3.11481 3.07664 -0.05421 -0.00058 -3.13142 -3.07053 0.08509 0.00519 -3.12238 -0.00312 3.13932 3.13734 -0.00341 -0.00377 3.13838 3.12700 -0.01404 -0.00891 3.13942 3.11839 -0.01646 -0.00547 3.13984 3.12209 -0.01578 0.00690 -3.13824 -3.13554 0.00250 0.00351 -3.14047 -3.13864 0.00056 -0.00094 -3.13898 3.13388 -0.00415 0.00108 -3.13812 3.13895 -0.00025 -0.00004 0.00001 0.00011 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 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-0.00038 -0.00029 -0.00006 -0.00004 0.00001 0.00003 0.00006 0.00006 -0.00001 -0.00001 0.00011 0.00014 0.00002 0.00005 -0.00009 -0.00002 0.00001 0.00008 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00009 -0.00010 0.00002 -0.00006 0.00002 -0.00005 0.00001 0.00007 0.00001 0.00008 -0.00001 0.00006 0.00001 0.00008 0.00002 -0.00005 0.00002 -0.00004 -0.00012 -0.00002 -0.00005 0.00000 -0.00005 0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00016 -0.00007 -0.00009 0.00007 0.00001 -0.00008 -0.00009 0.00000 0.00005 0.00010 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00035 0.00033 -0.00017 -0.00013 -0.00016 0.00029 0.00034 0.00030 0.00035 0.00033 -0.00013 -0.00015 -0.00016 -0.00030 -0.00025 -0.00039 -0.00009 -0.00022 0.00021 0.00026 0.00026 0.00031 0.00012 0.00017 -0.00011 -0.00005 0.00002 0.00007 0.00015 0.00008 0.00003 -0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00002 -0.00005 0.00005 0.00006 0.00003 0.00003 -0.00001 -0.00012 0.00005 -0.00012 0.00004 0.00006 -0.00006 0.00005 -0.00007 0.00017 0.00000 0.00006 -0.00010 -0.00009 0.00003 -0.00006 0.00007 -0.00005 0.00004 0.00019 -0.00001 -0.00010 0.00005 -0.00005 -0.00004 0.00006 -0.00007 0.00001 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00010 -0.00002 -0.00008 -0.00002 -0.00007 -0.00002 -0.00008 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 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-0.00007 -0.00002 -0.00003 0.00003 2.67222 1.87286 2.37877 2.79549 2.59123 1.93051 2.90686 2.90642 2.09317 2.68198 2.67681 2.67714 2.68007 2.66761 2.07074 2.67036 2.07277 2.67173 2.06996 2.66836 2.07290 2.67311 2.07091 2.67174 2.07055 2.66976 2.07100 2.67387 2.07093 2.07057 2.07072 1.88349 2.12444 2.08270 2.05952 1.94756 1.91758 1.82412 2.00425 1.88194 1.87778 2.09501 2.11493 2.07094 2.08295 2.12168 2.07671 2.10643 2.08727 2.08948 2.10526 2.08303 2.09484 2.10698 2.08398 2.09214 2.10316 2.08984 2.09010 2.09950 2.08888 2.09481 2.09570 2.09188 2.09560 2.09902 2.08881 2.09534 2.09756 2.09186 2.09376 2.08344 2.09958 2.10016 2.08797 2.09802 2.09720 2.14937 1.91533 2.21844 -0.00670 -3.13825 -2.26656 1.77291 -0.23735 1.07329 -1.17042 3.10250 -3.05841 0.09372 -0.11255 3.03958 -2.86865 0.34683 -0.67189 2.54359 1.42089 -1.64681 -1.64463 1.43101 2.42636 -0.78119 0.33127 -2.87628 -3.07609 0.06671 -0.00654 3.13626 3.08128 -0.04616 0.01258 -3.11486 3.07677 -0.05406 -0.00058 -3.13140 -3.07067 0.08505 0.00519 -3.12227 -0.00310 3.13933 3.13728 -0.00347 -0.00380 3.13835 3.12695 -0.01408 -0.00902 3.13939 3.11835 -0.01643 -0.00544 3.13984 3.12203 -0.01589 0.00680 -3.13825 -3.13564 0.00249 0.00358 -3.14046 -3.13857 0.00057 -0.00079 -3.13892 3.13396 -0.00417 0.00101 -3.13814 3.13891 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.003318 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.307784e-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 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 30 17 4 17 19 5 6 18 7 9 8 10 11 20 12 21 13 22 14 23 15 24 16 25 15 26 16 27 28 29 1.4141 0.9911 1.2587 1.4793 1.3713 1.0216 1.5383 1.538 1.1076 1.4193 1.4165 1.4167 1.4182 1.4117 1.0958 1.4131 1.0969 1.4139 1.0954 1.4121 1.0969 1.4146 1.0959 1.4139 1.0957 1.4128 1.0959 1.415 1.0959 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 17 4 4 17 3 3 3 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 17 19 19 5 6 18 6 18 18 7 9 9 8 10 10 11 20 20 12 21 21 13 22 22 14 23 23 15 24 24 16 25 25 15 26 26 16 27 27 13 28 28 14 29 29 2 3 3 107.9369 121.7322 119.3254 118.0121 111.5872 109.8704 104.5203 114.8337 107.8273 107.5828 120.0371 121.1755 118.6547 119.339 121.5674 118.9874 120.6916 119.5901 119.7183 120.6225 119.3494 120.0253 120.7213 119.414 119.8597 120.5017 119.7426 119.7508 120.2917 119.6835 120.0247 120.0744 119.8569 120.0687 120.266 119.6776 120.0553 120.1813 119.8538 119.9645 119.3707 120.298 120.331 119.6317 120.2074 120.1608 123.1612 109.7372 127.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 30 30 17 17 17 19 19 19 4 4 19 19 3 3 6 6 18 18 3 3 5 5 18 18 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 17 17 4 4 4 4 4 4 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 2 3 5 6 18 5 6 18 1 2 1 2 7 9 7 9 7 9 8 10 8 10 8 10 11 20 11 20 13 22 13 22 12 21 12 21 14 23 14 23 15 24 15 24 16 25 16 25 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 -0.4196 -179.8479 -129.8053 101.6402 -13.5364 61.4547 -67.0999 177.7235 -175.2984 5.3016 -6.4163 174.1837 -164.3511 19.8937 -38.4856 145.7593 81.4139 -94.3413 -94.2197 81.9933 139.0305 -44.7566 18.9957 -164.7914 -176.2377 3.8273 -0.3762 179.6888 176.532 -2.6531 0.7196 -178.4656 176.2782 -3.1059 -0.0332 -179.4173 -175.9284 4.8751 0.2976 -178.899 -0.1787 179.8697 179.7562 -0.1955 -0.2159 179.8159 179.164 -0.8042 -0.5108 179.8753 178.6708 -0.9432 -0.3137 179.8996 178.8828 -0.9039 0.3956 -179.8081 -179.653 0.1434 0.2012 -179.9359 -179.8306 0.0322 -0.0541 -179.8504 179.5584 -0.2379 0.0618 -179.8011 179.8483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,17,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2s3;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272914 0.000000 2.260460 2.348421 0.000000 3.653024 2.914040 1.493206 0.000000 4.701428 4.164283 2.476398 1.520311 0.000000 4.281889 3.693405 2.440766 1.520654 2.547079 0.000000 6.007085 5.324615 3.748548 2.524152 1.404228 2.929371 0.000000 4.803454 3.786435 3.380589 2.521400 3.704166 1.401489 3.930517 0.000000 4.757027 4.536333 2.842630 2.546724 1.401763 3.796039 2.422783 4.984913 0.000000 4.896803 4.850703 3.146139 2.543582 3.049363 1.402413 3.169999 2.426351 4.181152 0.000000 7.098391 6.518248 4.878180 3.813023 2.428290 4.299398 1.396556 5.309180 2.795662 4.339626 0.000000 5.784985 4.991181 4.562464 3.810461 4.867670 2.423986 4.868263 1.398100 6.186631 2.797556 6.174508 0.000000 6.080132 5.895226 4.224031 3.828862 2.426986 4.930044 2.793956 6.130326 1.398486 5.122768 2.417839 7.258015 0.000000 5.860805 5.837039 4.390681 3.824601 4.390845 2.424359 4.279713 2.798344 5.560289 1.397031 5.366208 2.421471 6.431259 0.000000 7.132941 6.764238 5.072551 4.326932 2.807480 5.136520 2.423555 6.269260 2.424804 5.191491 1.398846 7.256915 1.397366 6.351356 0.000000 6.254418 5.898049 4.975555 4.320645 5.147034 2.800394 5.015124 2.423608 6.428963 2.423038 6.200928 1.398205 7.388971 1.399073 7.294412 0.000000 1.386831 1.213889 1.386480 2.481791 3.669947 3.278599 4.933653 3.750620 3.947090 4.186504 6.097696 4.914749 5.334024 5.252839 6.268203 5.561407 0.000000 3.918551 2.487496 2.131269 1.134210 2.143515 2.183255 2.992423 2.608523 3.039162 3.462405 4.233904 4.002330 4.268887 4.603051 4.755098 4.818815 2.560389 0.000000 2.389518 3.219954 1.020434 2.160283 2.806425 2.762672 4.000753 3.872821 3.019938 2.996872 5.022121 4.867797 4.283263 4.204547 5.140094 5.005304 2.085653 3.043226 0.000000 6.332941 5.493211 4.109731 2.724430 2.168755 2.596256 1.090612 3.332835 3.414436 2.834550 2.154491 4.086136 3.884515 3.692927 3.408231 4.239759 5.202897 3.100159 4.407300 0.000000 4.782522 3.296232 3.551492 2.721072 3.982425 2.166826 4.319844 1.090872 5.176817 3.417237 5.684420 2.158623 6.360464 3.889161 6.578115 3.410151 3.607675 2.339068 4.265375 3.800572 0.000000 4.020636 4.041166 2.506687 2.767203 2.169371 4.146964 3.416474 5.285438 1.090569 4.623889 3.886015 6.540698 2.153995 6.018992 3.407431 6.852061 3.388558 3.181625 2.684309 4.323950 5.385222 0.000000 4.958814 5.222364 3.148441 2.752558 2.813577 2.163962 2.988834 3.414303 3.689781 1.089687 3.937360 3.887217 4.490027 2.158948 4.596556 3.410198 4.385165 3.828635 2.742579 2.976058 4.318786 4.158590 0.000000 8.088553 7.430920 5.843256 4.678994 3.413566 4.928773 2.155884 5.804630 3.884665 4.857682 1.089020 6.501974 3.405578 5.675581 2.159954 6.446480 7.057652 5.050920 5.977723 2.475475 6.217093 4.974979 4.526417 0.000000 6.431903 5.446533 5.411836 4.677807 5.790669 3.410096 5.766721 2.157452 7.113349 3.886804 7.062602 1.089250 8.197919 3.409243 8.180158 2.160215 5.563314 4.670673 5.800451 4.930653 2.481161 7.438893 4.976467 7.334728 0.000000 6.442773 6.436598 4.850749 4.701314 3.411509 5.886774 3.883055 7.100506 2.156541 6.065665 3.406148 8.257807 1.089113 7.388410 2.159092 8.385046 5.852244 5.102360 4.845554 4.973607 7.290162 2.472306 5.364877 4.307085 9.200465 0.000000 6.554451 6.780735 5.153938 4.698943 5.067578 3.410879 4.865474 3.887308 6.124988 2.157295 5.768676 3.408403 6.860976 1.088965 6.707255 2.160072 6.089587 5.569582 4.790646 4.343228 4.978117 6.609848 2.484472 5.990237 4.308919 7.775126 0.000000 8.140497 7.811401 6.128925 5.415154 3.895756 6.191171 3.409626 7.311585 3.411326 6.165944 2.160793 8.253825 2.160144 7.261027 1.088281 8.233371 7.317136 5.817478 6.151233 4.305221 7.625218 4.304338 5.520019 2.489236 9.170202 2.489465 7.528792 0.000000 7.171896 6.873508 6.024994 5.409352 6.205025 3.889141 5.985427 3.410059 7.485413 3.409258 7.102437 2.159921 8.402717 2.160397 8.238201 1.088747 6.558344 5.884733 6.005151 5.155099 4.308109 7.921654 4.308592 7.245585 2.488890 9.402289 2.488080 9.136228 0.000000 0.995717 2.382794 3.135980 4.431442 5.538257 5.052300 6.847881 5.379028 5.571374 5.766257 7.953896 6.331405 6.889040 6.661064 7.975422 6.914934 1.974987 4.503482 3.376920 7.144895 5.205311 4.777876 5.908131 8.946169 6.852275 7.201768 7.389073 8.978424 7.792407 0.000000 0.5360631 0.3958199 0.2573808 -9.91624 -9.91548 -9.90833 -9.90726 -9.90717 -9.90677 -9.90500 -9.90439 -9.90431 -9.90354 -9.90196 -9.90192 -1.02702 -0.93907 -0.86125 -0.79114 -0.78371 -0.72043 -0.68462 -0.68232 -0.67764 -0.63102 -0.57323 -0.55810 -0.55037 -0.54145 -0.52825 -0.50983 -0.47592 -0.46327 -0.43084 -0.42173 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0.000000 7.480223 7.050272 6.087295 5.475025 6.324747 3.939072 6.207996 3.443114 7.584693 3.443616 7.368720 2.181463 8.560684 2.181949 8.471655 1.095791 6.758566 5.903271 6.146737 5.418295 4.349530 7.952202 4.346822 7.566669 2.514179 9.542320 2.512880 9.396544 0.000000 0.991057 2.410383 3.122799 4.429343 5.477311 5.192483 6.831639 5.458738 5.422415 6.042473 7.903351 6.483283 6.724113 6.978025 7.864082 7.177535 1.960896 4.421221 3.345221 7.184065 5.161423 4.566033 6.233707 8.919124 6.960726 6.987483 7.765916 8.855166 8.081150 0.000000 0.5170781 0.3863337 0.2490444 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7530 LenP2D= 25172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.221656814884 -745.232808564056 -0.011151749173 -745.436021620949 -0.203213056893 -745.355093203523 0.080928417427 -745.520789001968 -0.165695798445 -745.535138866000 -0.014349864032 -745.535728246293 -0.000589380293 -745.535815192821 -0.000086946528 -745.535818814444 -0.000003621624 -745.535803511080 0.000015303364 -745.535803414933 0.000000096147 -745.535803878076 -0.000000463144 -745.535803996756 -0.000000118679 -745.535804024579 -0.000000027823 -745.535804026699 -0.000000002120 -745.535804026759 -0.000000000060 -745.535804026760 -0.000000000001 -745.535804027 17 7.425070216006e+02 -3.984633075664e+03 1.373215930068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24848425e-01 6.12313950e-01 -5.46193191e-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 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001197307 -0.012584066 -0.024460123 0.002841845 -0.018317345 0.063286404 0.002559112 -0.004074508 0.018572496 -0.006042792 -0.010448549 0.002495549 0.005851429 -0.005068395 0.000860901 -0.009003914 -0.004113430 0.008585022 0.005122393 0.002886777 0.003821678 -0.000440519 -0.003583696 0.005121184 -0.003541449 -0.006883152 -0.003336914 -0.002557766 0.002018572 -0.005355030 0.001636779 0.008855980 0.004184529 0.007468050 -0.003938234 0.007095470 -0.008760414 -0.001877719 -0.004012611 0.001716183 0.005477317 -0.008553786 -0.007218849 0.008277713 -0.000752220 0.010644579 0.002894197 0.000117820 -0.008122394 0.027399010 -0.049744611 0.005346410 0.001863624 -0.016408219 -0.000643890 -0.002937792 -0.001626187 0.002777569 0.000022606 0.000833607 -0.002414701 -0.001983137 0.002163345 0.001792934 -0.003295887 -0.000860156 -0.003202367 0.002276773 -0.002800111 0.000885592 0.004263730 0.001759821 0.003145114 -0.001197550 0.002970700 -0.004210405 -0.000729840 -0.001909445 0.001531464 0.002846296 -0.003429255 -0.003508811 0.003810801 -0.000458835 0.004590084 0.001545656 -0.000129344 0.000561424 0.006594247 0.001968322 0.063286404 0.010838865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.545051015735 -745.545221023940 -0.000170008205 -745.545221107884 -0.000000083944 -745.545165034369 0.000056073515 -745.545163691197 0.000001343172 -745.545165699297 -0.000002008100 -745.545165666808 0.000000032489 -745.545165713161 -0.000000046354 -745.545165713974 -0.000000000813 -745.545165714197 -0.000000000223 -745.545165714196 0.000000000001 -745.545165714 11 7.418141889068e+02 -3.956308709601e+03 1.359431106975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V -18.803015 -18.748866 -14.036017 -10.051131 -9.959003 -9.922132 -9.921439 -9.912355 -9.911942 -9.911340 -9.910896 -9.910232 -9.910050 -9.909406 -9.909250 -9.907850 -9.907617 -1.012438 -0.928419 -0.865207 -0.785332 -0.777600 -0.718518 -0.680786 -0.679326 -0.675250 -0.634035 -0.571804 -0.555788 -0.548958 -0.540668 -0.531169 -0.507823 -0.472358 -0.463029 -0.432359 -0.420547 -0.417512 -0.403716 -0.400600 -0.399314 -0.386006 -0.378904 -0.375108 -0.373243 -0.360731 -0.341297 -0.330280 -0.322582 -0.316143 -0.309587 -0.302208 -0.299980 -0.267297 -0.241613 -0.235149 -0.233304 -0.228858 -0.220244 -0.219877 -0.050126 -0.046704 -0.042437 -0.036999 -0.006775 0.038891 0.069715 0.083571 0.086174 0.094395 0.096190 0.114556 0.126555 0.129780 0.130370 0.132921 0.139610 0.147823 0.153912 0.156342 0.162993 0.177320 0.184483 0.199199 0.204759 0.220002 0.226504 0.230618 0.245094 0.253927 0.259429 0.265363 0.275352 0.277439 0.285714 0.292158 0.294781 0.311257 0.318141 0.326184 0.331230 0.342590 0.345538 0.351647 0.357211 0.361615 0.369190 0.370053 0.372144 0.379442 0.394963 0.398308 0.399588 0.408884 0.418031 0.422501 0.426264 0.433272 0.440447 0.456940 0.466230 0.472951 0.485710 0.497103 0.501632 0.513980 0.524522 0.549369 0.578211 0.591734 0.596894 0.601382 0.611772 0.621229 0.625711 0.632629 0.645123 0.665354 0.668804 0.683906 0.694781 0.704817 0.729394 0.740164 0.768809 0.782722 0.797760 0.842220 0.843661 0.877100 0.880450 0.905136 0.909392 0.911432 0.936453 0.942538 0.950789 0.982312 1.003253 1.013427 1.033468 1.056598 1.076171 1.086665 1.109084 1.122409 1.136456 1.172755 1.194722 1.240049 1.271540 1.312960 1.353947 1.360772 1.462438 1.500154 1.566051 1.596258 1.679439 22.276907 22.366520 22.377286 22.535269 22.549339 22.554316 22.558712 22.634123 22.641967 22.674663 22.685438 22.715675 22.773311 22.775750 31.478094 41.457804 41.533550 29.116813 29.117878 22.045322 15.959669 15.957405 15.954909 15.954980 15.955749 15.955975 15.955902 15.954467 15.955800 15.955561 15.956252 15.954666 15.954534 15.954491 2.438434 2.795466 1.995796 1.531247 1.494127 1.594525 1.605214 1.607985 1.640254 1.692396 1.692213 1.416485 1.529885 1.542471 1.500270 1.596967 0.986605 1.253856 1.497004 1.394647 1.386960 1.388556 1.342422 2.124754 1.590630 1.206963 1.215441 1.370240 1.363488 2.313347 1.000357 1.110209 1.331147 1.404147 1.392151 1.424907 2.337048 1.510119 2.104638 1.158220 1.209209 1.608721 1.547202 1.358615 1.468472 1.422630 1.419346 2.421343 1.638051 1.300373 1.553449 1.716933 1.194131 1.238280 1.686031 1.207021 1.510867 1.340170 1.189070 1.475166 1.285632 1.290190 1.683942 1.339874 1.874778 1.762127 1.139655 1.125020 1.197312 1.067797 1.423146 1.271567 1.257087 1.344321 1.442803 1.323127 1.564489 1.377806 1.711934 1.373180 1.664222 1.520775 1.560661 1.486765 2.001097 1.965250 1.772990 1.847660 1.658982 1.414708 1.552880 1.773071 1.781417 1.564442 1.951448 1.647762 1.815868 1.642596 2.046472 1.907795 2.280062 2.088129 1.863208 2.066470 1.981850 2.076330 2.923554 2.112673 2.443047 2.189343 1.923007 2.024528 2.261462 2.519196 2.134863 2.852123 2.604843 2.632212 2.531129 2.062190 2.070724 2.132459 2.482907 2.568183 2.641559 2.740504 2.571375 2.443683 2.534588 2.638761 2.845676 2.710882 2.455203 2.736424 2.915437 2.882216 2.927943 2.922956 2.908907 2.957863 2.942363 2.824389 2.828019 3.076516 3.006504 2.891219 2.952722 2.680797 2.663612 2.606745 2.536742 2.559044 2.683729 2.743534 2.997579 2.745855 3.302167 2.912400 2.929907 3.576000 4.633044 5.130449 57.408819 57.395829 57.406266 57.411759 57.406875 57.408432 57.405653 57.402708 57.393987 57.396677 57.398131 57.390047 57.381681 57.380881 80.074327 105.853681 105.844766 7.418141889068D+02 PT2155.600S Fri Dec 1 10:57:19 2017 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 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.450459 -0.253621 -0.379519 -0.380699 0.381450 0.517303 -0.379858 -0.438908 -0.417507 -0.386825 -0.242754 -0.231245 -0.225653 -0.244082 -0.251328 -0.246924 0.204840 0.271173 0.332450 0.261619 0.255833 0.266706 0.258710 0.231500 0.232119 0.230609 0.231828 0.233465 0.234045 0.385731 0.00000 -9.92213 -9.92144 -9.91235 -9.91194 -9.91134 -9.91090 -9.91023 -9.91005 -9.90941 -9.90925 -9.90785 -9.90762 -1.01244 -0.92842 -0.86521 -0.78533 -0.77760 -0.71852 -0.68079 -0.67933 -0.67525 -0.63404 -0.57180 -0.55579 -0.54896 -0.54067 -0.53117 -0.50782 -0.47236 -0.46303 -0.43236 -0.42055 -0.41751 -0.40372 -0.40060 -0.39931 -0.38601 -0.37890 -0.37511 -0.37324 -0.36073 -0.34130 -0.33028 -0.32258 -0.31614 -0.30959 -0.30221 -0.29998 -0.26730 -0.24161 -0.23515 -0.23330 -0.22886 -0.22024 -0.21988 -0.05013 -0.04670 -0.04244 -0.03700 -0.00678 0.03889 0.06971 0.08357 0.08617 0.09440 0.09619 0.11456 0.12655 0.12978 0.13037 0.13292 0.13961 0.14782 0.15391 0.15634 0.16299 0.17732 0.18448 0.19920 0.20476 0.22000 0.22650 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-0.04927 -0.00718 -0.00047 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13234 0.85944 0.95127 0.88543 1.29837 1.00964 1.14255 0.53463 0.23783 0.40241 1.13252 0.85920 0.97282 0.85317 1.08315 1.24589 1.05372 0.41065 0.41743 0.26121 1.15912 0.83120 0.82338 0.69223 1.19636 0.94682 0.98073 0.49348 0.09483 0.15689 1.17431 0.81391 0.72289 0.71332 0.89008 0.84014 0.88424 0.07520 0.07114 0.16696 1.17440 0.81392 0.75213 0.43242 0.88299 0.88750 0.81030 -0.09498 -0.14450 0.10499 1.17441 0.81396 0.75479 0.39378 0.88525 0.83685 0.85884 -0.13158 -0.00101 -0.08023 1.17437 0.81402 0.75071 0.56128 0.91658 0.89446 0.80606 0.15945 0.06177 0.23314 1.17439 0.81404 0.75279 0.56555 0.91511 0.83515 0.86229 0.06201 0.22104 0.21671 1.17438 0.81403 0.74961 0.56788 0.88471 0.92418 0.80695 0.06458 0.19037 0.23862 1.17438 0.81401 0.75067 0.55562 0.92717 0.83204 0.85747 0.08044 0.17718 0.21182 1.17442 0.81413 0.75515 0.52940 0.88710 0.91624 0.80106 -0.00037 0.16275 0.19715 1.17442 0.81414 0.75518 0.52939 0.92089 0.82429 0.85881 0.07220 0.14281 0.13819 1.17442 0.81413 0.75528 0.52657 0.90561 0.89563 0.80173 0.15511 -0.01088 0.20589 1.17441 0.81414 0.75519 0.52916 0.91108 0.83326 0.86050 -0.00781 0.20911 0.15727 1.17442 0.81416 0.75525 0.53705 0.89859 0.90654 0.79721 0.10534 0.08756 0.17028 1.17443 0.81416 0.75561 0.53890 0.93173 0.82247 0.84664 0.13799 0.14280 0.07771 1.17453 0.81437 0.80292 0.13120 0.78060 0.85487 0.83017 0.16248 0.13562 0.09290 0.50516 0.22467 0.48890 0.17605 0.51484 0.23233 0.51418 0.23368 0.51448 0.22973 0.51503 0.23220 0.51608 0.25619 0.51580 0.25515 0.51603 0.25705 0.51603 0.25632 0.51577 0.25414 0.51569 0.25365 0.47443 0.13855 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 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.453918 -0.289763 -0.375048 -0.352193 0.380829 0.494952 -0.371847 -0.419092 -0.415305 -0.380801 -0.237031 -0.230309 -0.223500 -0.236307 -0.246417 -0.242447 0.220312 0.270169 0.335045 0.252830 0.252139 0.255798 0.252768 0.227733 0.229049 0.226920 0.227655 0.230091 0.230667 0.387019 0.00000 2.07882764e-01 6.51279662e-01 -6.19844583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5284 1.6554 -1.5755 2.3456 -88.9964 -94.1056 -99.9173 -0.7480 4.3638 4.4238 5.3434 0.2341 -5.5775 -0.7480 4.3638 4.4238 4.4651 -22.0609 9.0106 -18.4975 19.5414 -3.4070 5.4751 7.6468 -19.6976 -14.5237 -2803.3199 -1891.9775 -481.7274 175.2139 -7.0282 159.5421 99.0393 -101.6213 -96.2912 -850.4037 -601.6249 -497.7924 -69.3161 -46.2323 65.4252 0 -745.5451657 9.313E-9 2.529E-5 3.9726879,0.1740753,-4.1467632,-0.5561469,3.2443878,3.2889574 C01 [X(C14H13N1O2)] 0.2078828 0.6512797 -0.6198446 @ 0.000014433 0.000028418 -0.000001032 -0.000000351 -0.000069022 0.000091850 -0.000035745 -0.000031133 0.000014646 0.000019637 0.000028880 -0.000017008 -0.000004808 0.000005742 0.000014986 0.000016935 -0.000023753 0.000005815 -0.000005484 -0.000017848 -0.000003822 0.000001352 0.000016307 -0.000013981 -0.000051469 0.000032956 -0.000011320 0.000029630 0.000006152 -0.000007462 -0.000011278 -0.000012071 -0.000017654 -0.000002743 0.000019865 -0.000017515 0.000032860 -0.000005161 -0.000002472 -0.000019927 -0.000006669 0.000014734 0.000018991 -0.000012530 0.000009817 -0.000014183 -0.000019418 0.000014490 0.000011900 0.000102652 -0.000119014 -0.000014196 -0.000015489 0.000015093 0.000010427 -0.000009059 -0.000016589 -0.000005604 0.000000731 -0.000003917 0.000000712 0.000002348 -0.000004836 0.000017864 0.000002584 0.000009285 0.000001724 -0.000006259 0.000011339 -0.000002750 -0.000006512 -0.000006052 -0.000006502 0.000002448 -0.000001118 0.000005990 0.000006501 0.000001470 0.000001293 -0.000007579 0.000008865 0.000006412 -0.000005506 -0.000001119 -0.000007668 -0.000003569 0.000003552 -0.000007453 -0.000004006 0.000028969 214.1552999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,17,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2s3;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221868 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,17,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2s3;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27249.inp" -scrdir="/scratch/" chk=000221868-Freq.chk nprocshared=4 mem=3GB #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 000221868 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000247 0.000057 0.048937 0.016373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.745424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.5182590295 196 460 196 60 60 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 30 30 30 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 0 214.1552999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,17,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2s3;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351858 0.000000 2.278112 2.355188 0.000000 3.686892 2.921487 1.479312 0.000000 4.674767 4.118175 2.495817 1.538274 0.000000 4.461294 3.789106 2.469935 1.538032 2.592129 0.000000 6.040790 5.272179 3.802287 2.562486 1.419280 3.025248 0.000000 4.926320 3.837961 3.345717 2.551054 3.789720 1.416711 4.088388 0.000000 4.624003 4.479551 2.855607 2.574625 1.416501 3.837414 2.439044 5.061534 0.000000 5.203854 5.026578 3.267119 2.580840 3.094813 1.418232 3.264856 2.442511 4.220380 0.000000 7.100333 6.444918 4.946772 3.865248 2.460162 4.409863 1.411653 5.487737 2.819227 4.453863 0.000000 5.973544 5.087036 4.557982 3.857864 4.977312 2.458346 5.071964 1.413109 6.280939 2.823924 6.409842 0.000000 5.942596 5.817911 4.263260 3.875285 2.460035 5.003123 2.819584 6.248661 1.413871 5.194232 2.440784 7.404967 0.000000 6.200228 6.032499 4.497162 3.875883 4.469806 2.457292 4.435434 2.821611 5.623331 1.412075 5.551144 2.445277 6.538391 0.000000 7.065528 6.683999 5.138688 4.386285 2.849601 5.240818 2.451184 6.433016 2.451239 5.297197 1.414585 7.466591 1.412796 6.513330 0.000000 6.542554 6.062393 5.032596 4.379423 5.256418 2.843282 5.220367 2.449150 6.519779 2.450519 6.441506 1.413866 7.533291 1.414961 7.505661 0.000000 1.414109 1.258691 1.371270 2.490493 3.632573 3.398468 4.931342 3.819071 3.858352 4.398639 6.077610 5.030208 5.246629 5.480104 6.215948 5.750218 0.000000 3.878058 2.411024 2.058358 1.107629 2.153227 2.149798 2.988547 2.600479 3.096703 3.446170 4.253165 4.008764 4.333597 4.602009 4.806346 4.829410 2.493989 0.000000 2.370994 3.230535 1.021555 2.170763 2.846356 2.853931 4.120929 3.892261 2.990776 3.213318 5.153530 4.925945 4.302745 4.404504 5.233550 5.140159 2.059071 2.991163 0.000000 6.427345 5.458812 4.165154 2.757552 2.179691 2.702298 1.095796 3.516568 3.433595 2.937645 2.174219 4.329240 3.915367 3.875303 3.441334 4.484443 5.236612 3.070824 4.552151 0.000000 4.791455 3.248776 3.454562 2.735799 4.059932 2.175658 4.461218 1.096872 5.251246 3.435598 5.847923 2.179722 6.474024 3.918433 6.731978 3.442973 3.579700 2.335193 4.211322 3.960397 0.000000 3.796852 3.995318 2.476524 2.774962 2.174947 4.151529 3.432353 5.310238 1.095386 4.628884 3.914444 6.571213 2.177398 6.031345 3.441659 6.879379 3.256649 3.246875 2.541577 4.339860 5.411486 0.000000 5.310927 5.425926 3.336802 2.792269 2.823802 2.181345 3.008857 3.438043 3.705021 1.096942 3.974831 3.920751 4.522385 2.175894 4.641497 3.442286 4.631863 3.817601 3.050670 2.988279 4.343382 4.163853 0.000000 8.120907 7.355354 5.921802 4.734907 3.449031 5.051789 2.173919 6.006221 3.915085 4.987956 1.095888 6.776729 3.435996 5.894713 2.180231 6.731855 7.053191 5.062177 6.138055 2.497575 6.400855 5.010265 4.569579 0.000000 6.580345 5.511443 5.382339 4.726755 5.910257 3.448177 5.985720 2.176937 7.218216 3.919607 7.319958 1.095696 8.360017 3.439905 8.410702 2.179897 5.646634 4.685747 5.827336 5.189241 2.507474 7.475299 5.016417 7.637938 0.000000 6.249229 6.355712 4.883875 4.748740 3.448403 5.954571 3.915489 7.208625 2.175886 6.131602 3.436525 8.389913 1.095933 7.483140 2.178986 8.513404 5.742918 5.181134 4.831936 5.011279 7.395406 2.501906 5.400668 4.345681 9.346671 0.000000 6.944349 7.005956 5.292066 4.754401 5.140618 3.447928 5.008700 3.917506 6.181361 2.176143 5.945010 3.439218 6.959629 1.095900 6.861072 2.179932 6.348816 5.572567 5.032202 4.507766 5.014324 6.618871 2.501981 6.203903 4.347078 7.861538 0.000000 8.064628 7.724148 6.203789 5.481848 3.945310 6.305836 3.444751 7.489685 3.445432 6.283490 2.183013 8.484058 2.181753 7.440819 1.095709 8.466770 7.262680 5.876017 6.255092 4.346427 7.793113 4.347968 5.574509 2.515723 9.424892 2.515010 7.702107 0.000000 7.480223 7.050272 6.087295 5.475025 6.324747 3.939072 6.207996 3.443114 7.584694 3.443616 7.368720 2.181463 8.560684 2.181949 8.471655 1.095790 6.758565 5.903271 6.146737 5.418295 4.349530 7.952202 4.346822 7.566669 2.514179 9.542320 2.512880 9.396543 0.000000 0.991057 2.410382 3.122798 4.429343 5.477310 5.192482 6.831639 5.458737 5.422415 6.042472 7.903351 6.483282 6.724112 6.978024 7.864081 7.177534 1.960896 4.421219 3.345221 7.184065 5.161423 4.566033 6.233707 8.919123 6.960725 6.987483 7.765915 8.855165 8.081149 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,17,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2s3;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5170781 0.3863337 0.2490444 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= 8256 NPrTT= 42591 LenC2= 7530 LenP2D= 25172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.241223751744 -745.204825766501 0.036397985243 -745.427125211898 -0.222299445397 -745.359192685713 0.067932526185 -745.511248514980 -0.152055829267 -745.544521836318 -0.033273321338 -745.544984384970 -0.000462548652 -745.545149132872 -0.000164747902 -745.545151542348 -0.000002409477 -745.545177348052 -0.000025805704 -745.545177418778 -0.000000070726 -745.545177648344 -0.000000229566 -745.545177790426 -0.000000142082 -745.545177816937 -0.000000026511 -745.545177820273 -0.000000003336 -745.545177820418 -0.000000000146 -745.545177820443 -0.000000000025 -745.545177820441 0.000000000002 -745.545177820 18 7.418141066671e+02 -3.956308476711e+03 1.359430933193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201987. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 3.17D+02 7.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 7.03D+01 2.20D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 3.00D-01 7.71D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 1.99D-04 1.41D-03. 69 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 3.45D-08 1.66D-05. 10 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 2.63D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 6.99D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.184 -5.619 165.814 -17.007 -3.385 113.919 323.214 -13.740 299.650 -53.638 -13.999 238.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.900S Fri Dec 1 11:05:19 2017 -18.80302 -18.74887 -14.03605 -10.05114 -9.95900 -9.92213 -9.92144 -9.91236 -9.91194 -9.91134 -9.91090 -9.91023 -9.91005 -9.90940 -9.90925 -9.90785 -9.90761 -1.01244 -0.92842 -0.86522 -0.78534 -0.77760 -0.71852 -0.68078 -0.67933 -0.67525 -0.63404 -0.57181 -0.55579 -0.54896 -0.54067 -0.53117 -0.50783 -0.47237 -0.46303 -0.43236 -0.42055 -0.41751 -0.40372 -0.40060 -0.39932 -0.38601 -0.37890 -0.37511 -0.37324 -0.36073 -0.34130 -0.33028 -0.32258 -0.31614 -0.30959 -0.30221 -0.29998 -0.26730 -0.24162 -0.23515 -0.23331 -0.22886 -0.22025 -0.21988 -0.05013 -0.04670 -0.04243 -0.03701 -0.00678 0.03889 0.06971 0.08357 0.08617 0.09439 0.09619 0.11454 0.12655 0.12978 0.13037 0.13291 0.13961 0.14781 0.15391 0.15633 0.16299 0.17731 0.18446 0.19919 0.20474 0.21998 0.22643 0.23063 0.24509 0.25393 0.25944 0.26530 0.27534 0.27743 0.28576 0.29215 0.29474 0.31125 0.31812 0.32617 0.33120 0.34258 0.34554 0.35164 0.35722 0.36161 0.36918 0.37004 0.37214 0.37945 0.39499 0.39828 0.39958 0.40889 0.41805 0.42253 0.42626 0.43328 0.44044 0.45697 0.46623 0.47297 0.48573 0.49711 0.50164 0.51398 0.52452 0.54936 0.57819 0.59175 0.59690 0.60139 0.61177 0.62124 0.62571 0.63261 0.64510 0.66533 0.66877 0.68390 0.69478 0.70481 0.72940 0.74019 0.76881 0.78274 0.79775 0.84222 0.84367 0.87715 0.88047 0.90513 0.90939 0.91144 0.93645 0.94254 0.95079 0.98231 1.00325 1.01341 1.03344 1.05663 1.07615 1.08666 1.10908 1.12241 1.13646 1.17275 1.19473 1.24005 1.27155 1.31294 1.35395 1.36074 1.46244 1.50016 1.56606 1.59627 1.67945 22.27691 22.36651 22.37729 22.53527 22.54934 22.55432 22.55872 22.63413 22.64197 22.67466 22.68544 22.71568 22.77331 22.77576 31.47807 41.45780 41.53355 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 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.453939 -0.289713 -0.375049 -0.352343 0.381143 0.495225 -0.371947 -0.419221 -0.415460 -0.380944 -0.237059 -0.230387 -0.223510 -0.236228 -0.246438 -0.242460 0.220222 0.270180 0.335077 0.252839 0.252186 0.255832 0.252796 0.227742 0.229081 0.226937 0.227638 0.230104 0.230683 0.387017 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 16 17 O O N C C C C C C C C C C C C C C -0.066922 -0.289713 -0.039972 -0.082163 0.381143 0.495225 -0.119109 -0.167035 -0.159629 -0.128149 -0.009318 -0.001307 0.003427 -0.008590 -0.016334 -0.011776 0.220222 0.00000 -8.91206018e-02 -5.96052576e-01 6.98888726e-01 1.89183978e+02 -5.61904852e+00 1.65814199e+02 -1.70068096e+01 -3.38480943e+00 1.13918910e+02 -6.2514 -1.0456 -0.0008 -0.0006 0.0005 7.4460 19.1704 26.4530 43.9066 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 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|A|A|A 18.7674 26.1646 43.8764 64.2108 80.6444 89.8902 200.1705 208.6229 230.2833 284.8643 314.4998 326.8431 401.5045 406.5292 448.3249 479.2480 485.4775 557.1768 575.4773 592.1486 615.1269 616.6952 624.5326 651.5794 699.4415 706.7312 708.3688 746.7048 772.3149 827.6920 857.5225 861.8178 863.7322 925.4616 935.1763 967.8378 981.3388 986.5348 990.4315 991.5181 998.8696 999.9649 1025.0088 1028.7668 1043.3602 1083.2696 1088.0973 1146.0355 1172.7386 1173.7952 1187.5381 1190.2405 1193.4091 1216.0561 1263.2846 1269.7241 1312.3401 1328.1053 1342.8846 1380.9764 1384.3833 1435.4352 1445.1317 1481.4297 1483.2329 1492.1778 1590.2757 1595.3380 1611.6688 1614.1230 1684.6745 3006.9504 3119.4007 3123.0338 3123.1938 3129.7155 3135.0160 3142.0705 3146.7799 3150.0421 3163.7413 3164.6703 3557.1568 3584.3365 4.4081 5.8036 4.2520 6.8691 5.3248 5.0805 5.9932 4.6858 5.2046 5.7692 4.7790 5.0057 2.8095 2.8644 3.7085 1.1018 3.5717 3.7690 1.9442 3.6429 4.0508 6.3521 2.8342 5.4036 5.6720 2.2855 1.8995 1.6973 1.9413 3.7628 1.3265 2.5177 1.4252 1.5502 1.4984 4.7510 1.4462 1.5631 4.4650 4.5823 1.3238 1.3211 2.5441 2.1739 2.7250 1.6067 1.6114 1.9151 1.0510 1.0563 1.5175 1.1377 1.7165 2.2929 1.5333 1.6015 1.4294 1.3788 1.3102 7.4043 6.2033 2.2290 2.1426 2.2495 2.2584 1.9179 6.0752 6.2204 6.0082 6.0808 7.8991 1.0825 1.0860 1.0865 1.0857 1.0875 1.0916 1.0920 1.0960 1.0959 1.1015 1.1015 1.0773 1.0651 0.0009 0.0023 0.0048 0.0167 0.0204 0.0242 0.1415 0.1202 0.1626 0.2758 0.2785 0.3151 0.2668 0.2789 0.4392 0.1491 0.4960 0.6894 0.3794 0.7526 0.9031 1.4233 0.6513 1.3517 1.6349 0.6726 0.5616 0.5576 0.6822 1.5188 0.5747 1.1018 0.6264 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