Gaussian 09 GINC-KIMIK2019 CBGUSER 000222855 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:17,15,14,13,12,10,11,16,7,6,9,8,4,5,3,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s2;;s6;s5s6;s4s8;s7;s9s10;s6;s7;s12;s13s14;s3s4;s16;s10;s11;s12;s13;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9347.inp" -scrdir="/scratch/" chk=000222855.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 000222855 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 5 5 16 9 16 22 8 7 8 12 10 13 9 11 11 18 19 14 20 15 21 15 23 24 17 25 26 27 1.2179 1.2398 1.2097 1.4055 1.4334 1.0531 1.4531 1.4199 1.452 1.4274 1.4331 1.4264 1.4162 1.4354 1.3628 1.0942 1.1005 1.3767 1.0957 1.3745 1.0902 1.4191 1.0913 1.0884 1.4977 1.1009 1.1042 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 1 1 2 7 7 8 6 6 10 5 5 6 4 4 8 7 7 11 9 9 10 6 6 14 7 7 15 12 12 15 13 13 14 3 3 4 16 16 16 25 25 26 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 17 17 17 16 22 22 2 8 8 8 12 12 10 13 13 6 9 9 8 11 11 11 18 18 10 19 19 14 20 20 15 21 21 15 23 23 14 24 24 4 17 17 25 26 27 26 27 27 127.4553 116.1006 116.4419 121.3849 120.476 118.1306 118.8696 117.5176 123.5997 119.7325 120.3714 119.8944 119.1359 121.1328 119.721 121.16 119.4743 119.365 121.1239 118.5512 120.322 120.9375 118.9238 120.1385 121.183 120.0159 118.7999 120.5996 118.7194 120.6807 120.892 120.1748 118.9331 119.417 121.1892 119.3937 122.635 124.6974 112.6676 112.7097 110.0871 112.7287 106.8099 107.3142 106.8453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 22 22 9 9 22 22 1 1 2 2 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 5 5 6 6 4 4 8 8 7 7 18 18 6 6 20 20 7 7 21 21 12 12 23 23 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 9 9 9 9 16 16 16 16 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 3 17 3 17 6 9 6 9 10 13 10 13 5 9 5 9 14 20 14 20 11 18 11 18 15 21 15 21 4 11 4 11 10 19 10 19 9 19 9 19 15 23 15 23 14 24 14 24 13 24 13 24 25 26 27 25 26 27 -172.7411 6.9391 6.6852 -173.6345 -0.1594 179.8472 -179.584 0.4225 -20.0775 158.7494 160.97 -20.203 0.8358 -179.6422 -177.8906 1.6314 174.027 -4.8168 -7.3291 173.8271 -1.2279 179.1686 -179.8888 0.5077 2.1235 -178.499 -177.4009 1.9766 -0.931 179.2583 178.5903 -1.2204 6.7393 -172.9413 -174.4406 5.8788 177.3431 -2.807 -2.9709 176.8791 -1.0755 179.0764 179.558 -0.2901 0.0974 -179.9059 179.7056 -0.2977 -0.2368 179.9249 179.5702 -0.2681 0.6575 -179.5012 -179.3392 0.5021 118.9462 -0.1877 -119.3788 -61.0605 179.8056 60.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6775 LenP2D= 22864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.49D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00810 0.01253 0.01419 0.01482 0.01527 0.01628 0.01661 0.01719 0.01751 0.01778 0.01963 0.01971 0.02048 0.02063 0.02078 0.02116 0.02173 0.02242 0.02263 0.03676 0.07277 0.07507 0.09109 0.13535 0.15519 0.15998 0.16000 0.16001 0.16004 0.16026 0.16045 0.16154 0.16386 0.20021 0.22001 0.22077 0.22732 0.22964 0.23686 0.24493 0.24871 0.25010 0.26003 0.27461 0.32343 0.33172 0.33463 0.33588 0.33612 0.34196 0.34336 0.34667 0.34791 0.34999 0.35601 0.36892 0.37449 0.39117 0.39272 0.39282 0.40017 0.40877 0.41565 0.42714 0.43397 0.47905 0.49405 0.50859 0.56970 0.61938 0.69575 0.87221 0.99230 1.18678 RFO step: Lambda=-5.69101913D-06. 1 2 3 0.00209454 0.00000420 0.00000000 0.00000267 0.00000125 0.00000125 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 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 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 2.43905 2.50005 2.38737 2.64610 2.66362 1.97005 2.75801 2.74101 2.76052 2.71383 2.70642 2.70317 2.72461 2.71544 2.61671 2.07151 2.06099 2.64851 2.05637 2.63732 2.07118 2.69074 2.07002 2.06852 2.88059 2.08875 2.07668 2.08915 2.26097 1.95524 2.06690 2.08986 2.10555 2.08768 2.05261 2.04025 2.18965 2.08978 2.10554 2.08784 2.08980 2.08109 2.11194 2.11409 2.09458 2.07442 2.13115 2.06894 2.08299 2.10416 2.05283 2.12619 2.11440 2.09075 2.07794 2.11114 2.06612 2.10589 2.12034 2.07470 2.08812 2.07445 2.10811 2.10061 2.17548 2.14199 1.96569 1.93764 1.89906 1.93914 1.90505 1.87798 1.90449 -3.03787 0.08888 0.11707 -3.03936 -0.00346 -3.13819 3.12406 -0.01067 -0.31703 2.79615 2.83875 -0.33126 -0.01160 3.12146 -3.11588 0.01718 3.06850 -0.04416 -0.11395 3.05657 -0.00109 -3.12744 -3.10208 0.05475 0.03866 -3.11854 -3.09448 0.03150 -0.01623 3.13405 3.11684 -0.01607 0.08782 -3.03910 -3.08256 0.07371 3.10897 -0.03174 -0.04713 3.09534 -0.00877 3.13191 -3.13463 0.00605 -0.01658 3.13282 3.10988 -0.02390 -0.00138 -3.13852 3.13132 -0.00582 0.01785 -3.12817 -3.13161 0.00555 2.09218 -0.00468 -2.10178 -1.05612 3.13020 1.03310 -0.00030 0.00007 -0.00030 -0.00030 0.00009 -0.00020 0.00105 -0.00003 -0.00002 0.00000 0.00000 -0.00008 -0.00015 -0.00013 -0.00009 0.00000 0.00012 -0.00001 -0.00006 -0.00008 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00009 -0.00003 -0.00035 0.00041 -0.00006 -0.00064 0.00047 0.00017 -0.00003 -0.00008 0.00011 0.00010 0.00010 -0.00020 0.00030 -0.00018 -0.00012 0.00035 -0.00053 0.00018 -0.00012 0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00005 0.00005 0.00007 -0.00004 -0.00004 -0.00006 0.00005 0.00001 -0.00035 0.00043 -0.00007 0.00000 0.00014 -0.00017 -0.00005 0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00011 -0.00012 0.00013 -0.00010 0.00000 -0.00003 0.00007 0.00004 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00010 -0.00012 -0.00012 0.00012 0.00010 0.00010 0.00021 -0.00083 -0.00004 -0.00007 0.00010 -0.00072 0.00193 0.00009 -0.00063 0.00004 0.00000 0.00004 -0.00074 0.00005 0.00013 -0.00001 0.00003 -0.00009 0.00001 -0.00003 0.00002 0.00011 0.00001 0.00002 0.00020 0.00002 -0.00001 -0.00002 -0.00054 0.00124 -0.00070 0.00061 -0.00033 -0.00027 -0.00031 0.00022 0.00007 -0.00011 -0.00013 0.00024 -0.00004 -0.00073 0.00075 0.00075 -0.00039 -0.00036 0.00003 0.00005 -0.00008 -0.00006 0.00007 -0.00001 -0.00017 0.00019 -0.00002 -0.00006 -0.00002 0.00007 0.00002 0.00011 -0.00013 0.00011 0.00004 -0.00015 -0.00036 0.00052 -0.00016 -0.00005 0.00019 -0.00046 0.00001 0.00027 0.00004 0.00207 0.00238 0.00251 0.00282 0.00251 -0.00261 0.00205 -0.00308 -0.00373 -0.00439 -0.00423 -0.00489 0.00030 0.00016 0.00069 0.00055 -0.00165 -0.00095 -0.00208 -0.00138 -0.00048 -0.00042 -0.00005 0.00001 0.00035 0.00004 0.00049 0.00018 -0.00022 0.00001 -0.00036 -0.00013 0.00191 0.00161 0.00123 0.00092 -0.00054 -0.00061 -0.00022 -0.00030 -0.00039 -0.00031 -0.00008 -0.00001 0.00007 0.00007 0.00002 0.00001 -0.00020 -0.00011 -0.00043 -0.00034 0.00028 0.00019 0.00029 0.00020 -0.00175 -0.00185 -0.00174 0.00326 0.00316 0.00327 -0.00067 0.00064 -0.00032 -0.00024 0.00057 0.00011 0.00025 -0.00026 0.00058 0.00005 0.00016 -0.00006 0.00041 -0.00014 -0.00015 0.00002 0.00013 0.00011 -0.00007 0.00000 0.00004 0.00009 0.00000 0.00003 -0.00024 0.00007 0.00028 0.00001 0.00006 0.00007 -0.00011 -0.00170 0.00117 0.00051 0.00041 -0.00029 -0.00011 0.00035 0.00037 -0.00072 0.00062 0.00050 -0.00111 -0.00014 -0.00065 0.00077 -0.00043 0.00005 0.00038 0.00007 0.00003 -0.00010 0.00004 0.00000 -0.00002 -0.00001 -0.00021 0.00022 0.00016 -0.00013 -0.00003 -0.00027 0.00019 0.00008 -0.00032 0.00078 -0.00046 -0.00004 0.00056 0.00011 -0.00033 -0.00013 -0.00020 -0.00227 -0.00309 -0.00443 -0.00525 0.00041 -0.00039 0.00269 0.00189 0.00539 0.00559 0.00662 0.00683 0.00064 0.00049 0.00026 0.00011 0.00034 0.00010 0.00075 0.00051 -0.00011 -0.00133 -0.00053 -0.00176 -0.00056 -0.00019 -0.00041 -0.00004 0.00020 0.00015 0.00005 0.00000 -0.00195 -0.00113 -0.00171 -0.00089 0.00176 0.00171 0.00095 0.00090 -0.00027 -0.00022 -0.00064 -0.00059 -0.00020 0.00011 0.00102 0.00132 -0.00051 -0.00003 -0.00046 0.00002 0.00051 0.00003 0.00020 -0.00028 -0.00168 -0.00161 -0.00179 -0.00090 -0.00083 -0.00101 -0.00046 -0.00019 -0.00036 -0.00030 0.00067 -0.00061 0.00219 -0.00017 -0.00005 0.00009 0.00017 -0.00002 -0.00033 -0.00010 -0.00002 0.00001 0.00016 0.00002 -0.00006 -0.00004 0.00005 0.00020 0.00001 0.00005 -0.00004 0.00008 0.00027 -0.00001 -0.00048 0.00131 -0.00081 -0.00109 0.00085 0.00023 0.00010 -0.00007 -0.00003 0.00024 0.00023 -0.00048 0.00058 -0.00022 -0.00037 0.00062 -0.00104 0.00042 -0.00040 0.00010 0.00030 0.00001 0.00010 -0.00011 -0.00013 0.00019 -0.00005 -0.00006 -0.00023 0.00029 0.00018 -0.00002 -0.00017 -0.00016 0.00023 -0.00007 -0.00067 0.00131 -0.00062 -0.00009 0.00075 -0.00035 -0.00032 0.00015 -0.00016 -0.00020 -0.00071 -0.00192 -0.00242 0.00291 -0.00300 0.00473 -0.00119 0.00166 0.00120 0.00239 0.00194 0.00094 0.00065 0.00095 0.00066 -0.00131 -0.00085 -0.00132 -0.00086 -0.00058 -0.00175 -0.00058 -0.00175 -0.00021 -0.00014 0.00008 0.00014 -0.00002 0.00016 -0.00031 -0.00013 -0.00003 0.00048 -0.00048 0.00004 0.00122 0.00110 0.00073 0.00061 -0.00066 -0.00053 -0.00073 -0.00060 -0.00013 0.00017 0.00103 0.00134 -0.00071 -0.00014 -0.00089 -0.00032 0.00079 0.00022 0.00049 -0.00008 -0.00343 -0.00346 -0.00353 0.00236 0.00233 0.00225 2.43859 2.49986 2.38701 2.64580 2.66429 1.96945 2.76020 2.74084 2.76047 2.71391 2.70659 2.70315 2.72428 2.71534 2.61669 2.07152 2.06116 2.64853 2.05631 2.63728 2.07124 2.69094 2.07003 2.06857 2.88056 2.08883 2.07695 2.08914 2.26049 1.95655 2.06609 2.08877 2.10640 2.08792 2.05271 2.04018 2.18962 2.09003 2.10577 2.08735 2.09037 2.08087 2.11158 2.11471 2.09354 2.07483 2.13075 2.06904 2.08330 2.10417 2.05294 2.12608 2.11426 2.09094 2.07790 2.11108 2.06589 2.10618 2.12052 2.07468 2.08795 2.07429 2.10834 2.10054 2.17481 2.14330 1.96507 1.93755 1.89981 1.93879 1.90473 1.87812 1.90433 -3.03807 0.08817 0.11516 -3.04179 -0.00054 -3.14119 3.12879 -0.01185 -0.31537 2.79735 2.84114 -0.32933 -0.01066 3.12211 -3.11493 0.01784 3.06719 -0.04501 -0.11527 3.05571 -0.00167 -3.12920 -3.10266 0.05300 0.03846 -3.11868 -3.09441 0.03164 -0.01625 3.13421 3.11653 -0.01620 0.08778 -3.03862 -3.08304 0.07374 3.11019 -0.03064 -0.04640 3.09595 -0.00943 3.13137 -3.13535 0.00545 -0.01671 3.13300 3.11091 -0.02256 -0.00209 -3.13866 3.13043 -0.00614 0.01864 -3.12795 -3.13113 0.00546 2.08876 -0.00814 -2.10531 -1.05376 3.13253 1.03535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001050 0.000165 0.006518 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.511105e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 5 5 16 9 16 22 8 7 8 12 10 13 9 11 11 18 19 14 20 15 21 15 23 24 17 25 26 27 1.2907 1.323 1.2633 1.4003 1.4095 1.0425 1.4595 1.4505 1.4608 1.4361 1.4322 1.4305 1.4418 1.4369 1.3847 1.0962 1.0906 1.4015 1.0882 1.3956 1.096 1.4239 1.0954 1.0946 1.5243 1.1053 1.0989 1.1055 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 16 1 1 2 7 7 8 6 6 10 5 5 6 4 4 8 7 7 11 9 9 10 6 6 14 7 7 15 12 12 15 13 13 14 3 3 4 16 16 16 25 25 26 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 17 17 17 16 22 22 2 8 8 8 12 12 10 13 13 6 9 9 8 11 11 11 18 18 10 19 19 14 20 20 15 21 21 15 23 23 14 24 24 4 17 17 25 26 27 26 27 27 129.5443 112.0269 118.4246 119.7404 120.6392 119.6155 117.6059 116.8977 125.4577 119.7358 120.6383 119.6241 119.7365 119.2377 121.0053 121.1285 120.0107 118.8554 122.106 118.5413 119.3468 120.5593 117.6187 121.8219 121.1461 119.7909 119.0574 120.9596 118.38 120.6585 121.4867 118.8714 119.6404 118.8574 120.7859 120.3562 124.6457 122.7273 112.6258 111.0187 108.8083 111.1043 109.1512 107.6001 109.1192 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 16 16 22 22 9 9 22 22 1 1 2 2 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 5 5 6 6 4 4 8 8 7 7 18 18 6 6 20 20 7 7 21 21 12 12 23 23 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 9 9 9 9 16 16 16 16 8 8 8 8 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 8 11 8 11 3 17 3 17 6 9 6 9 10 13 10 13 5 9 5 9 14 20 14 20 11 18 11 18 15 21 15 21 4 11 4 11 10 19 10 19 9 19 9 19 15 23 15 23 14 24 14 24 13 24 13 24 25 26 27 25 26 -174.0572 5.0923 6.7078 -174.1427 -0.1981 -179.8049 178.9955 -0.6112 -18.1645 160.2073 162.6482 -18.98 -0.6646 178.8466 -178.5267 0.9845 175.8121 -2.5303 -6.5288 175.1288 -0.0623 -179.1892 -177.7362 3.1368 2.2153 -178.6791 -177.3009 1.8047 -0.9302 179.5678 178.5816 -0.9205 5.0316 -174.1276 -176.6179 4.223 178.1308 -1.8188 -2.7005 177.35 -0.5023 179.4451 -179.601 0.3464 -0.9502 179.4976 178.183 -1.3692 -0.0793 -179.8242 179.4114 -0.3335 1.0229 -179.2311 -179.4283 0.3178 119.8733 -0.2683 -120.4231 -60.5112 179.3472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:17,15,14,13,12,10,11,16,7,6,9,8,4,5,3,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s2;;s6;s5s6;s4s8;s7;s9s10;s6;s7;s12;s13s14;s3s4;s16;s10;s11;s12;s13;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.143073 0.000000 6.275120 4.880129 0.000000 4.085520 2.568883 2.321310 0.000000 1.217851 1.239758 5.130202 2.898622 0.000000 2.815204 3.599750 5.322550 3.775492 2.504863 0.000000 4.207362 4.776308 5.199354 4.245698 3.793522 1.419921 0.000000 2.321593 2.312426 4.343660 2.457861 1.453117 1.451981 2.472907 0.000000 3.577647 2.801658 2.942198 1.405543 2.499026 2.480481 2.841595 1.416197 0.000000 4.988516 5.007720 4.064770 3.703565 4.281582 2.467471 1.433111 2.831905 2.434928 0.000000 4.750559 4.232480 2.775956 2.453818 3.800669 2.842863 2.435170 2.461621 1.435384 1.362801 0.000000 2.683420 4.142992 6.711723 4.987493 2.954674 1.427442 2.434474 2.537668 3.808038 3.753009 4.267391 0.000000 5.148158 6.044985 6.497371 5.670515 4.972379 2.469621 1.426437 3.786681 4.267388 2.475125 3.726463 2.801088 0.000000 3.973876 5.518477 7.715487 6.199795 4.329928 2.442966 2.797622 3.790078 4.920881 4.230439 5.076236 1.376742 2.412265 0.000000 5.062850 6.354165 7.631779 6.500268 5.189891 2.844408 2.433126 4.295579 5.118668 3.734983 4.866522 2.432125 1.374515 1.419050 0.000000 5.483905 3.860037 1.209712 1.433448 4.313705 5.025409 5.228476 3.815742 2.545753 4.351803 2.989115 6.321566 6.619387 7.466048 7.605468 0.000000 6.117738 4.194827 2.401959 2.439839 4.988286 6.215259 6.600886 4.871432 3.801280 5.819535 4.460797 7.401258 8.012992 8.636045 8.917782 1.497748 0.000000 6.053754 6.085168 4.472633 4.587531 5.374203 3.448228 2.179425 3.925677 3.431112 1.094164 2.135425 4.612500 2.681461 4.844691 4.052203 5.002189 6.496903 0.000000 5.704413 4.911816 2.009849 2.672464 4.681258 3.943365 3.435231 3.451404 2.190766 2.138791 1.100517 5.367726 4.612308 6.147379 5.838843 2.631107 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1.263341 1.409527 4.270157 5.064931 5.277234 3.825333 2.541788 4.406032 3.022241 6.374230 6.672038 7.533538 7.679244 0.000000 6.102764 4.050359 2.449888 2.442044 4.917738 6.249018 6.658322 4.876503 3.810730 5.891897 4.515496 7.443810 8.075634 8.699475 8.994973 1.524345 0.000000 6.143987 6.156406 4.591351 4.601367 5.390820 3.477974 2.180135 3.934357 3.441598 1.096196 2.146367 4.638731 2.677970 4.861765 4.070475 5.059542 6.579334 0.000000 5.774047 4.919033 2.099541 2.654566 4.666246 3.979608 3.461568 3.453613 2.169641 2.167830 1.090631 5.412204 4.640735 6.196027 5.890825 2.663676 4.179086 2.497186 0.000000 2.057020 3.938488 7.278474 5.231214 2.717697 2.190745 3.455501 2.835404 4.263073 4.673454 4.996449 1.088184 3.917284 2.151721 3.440478 6.622847 7.513420 5.609565 6.072187 0.000000 6.288688 7.061164 6.835488 6.272715 5.973955 3.483321 2.176670 4.666388 4.902313 2.674181 4.056638 3.925512 1.096023 3.431337 2.170013 7.072448 8.541599 2.408676 4.755322 5.013232 0.000000 3.618591 1.671489 3.272840 1.042506 2.394306 4.004986 4.774830 2.553885 2.035310 4.482424 3.342830 5.036415 6.188535 6.361859 6.870712 2.114829 2.539977 5.446867 3.674696 5.002616 6.882616 0.000000 4.485691 6.327566 8.902738 7.189327 5.069598 3.454689 3.914131 4.725944 5.971175 5.345891 6.203615 2.155642 3.419514 1.095408 2.184053 8.498097 9.595343 5.939349 7.274777 2.459080 4.338915 7.180580 0.000000 6.173068 7.602180 8.767188 7.636578 6.347267 3.982638 3.455643 5.440777 6.251835 4.642720 5.889548 3.452152 2.170186 2.191110 1.094615 8.720237 10.060263 4.767878 6.806231 4.335077 2.514757 7.962276 2.518824 0.000000 5.828594 3.840938 3.172733 2.739036 4.768799 6.378869 6.935105 4.961094 4.088432 6.298292 4.961116 7.483125 8.361340 8.789557 9.194225 2.180366 1.105317 7.057318 4.755683 7.444561 8.902269 2.581601 9.633404 10.274079 0.000000 7.176818 5.148529 2.561762 3.367831 5.985016 7.159335 7.424053 5.839995 4.658034 6.508135 5.125796 8.412635 8.815028 9.625716 9.821613 2.147424 1.098933 7.063848 4.577930 8.543272 9.180881 3.612788 10.556942 10.865653 1.796205 0.000000 6.069777 3.870399 3.176732 2.730671 4.889818 6.382192 6.901724 4.994431 4.079727 6.250028 4.916736 7.486138 8.310069 8.765896 9.148865 2.181605 1.105530 6.992572 4.694211 7.475443 8.834340 2.559085 9.611245 10.218276 1.784067 1.796021 0.000000 0.8747744 0.3211448 0.2365663 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6754 LenP2D= 22745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.60D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -796.958235864867 -796.321602434933 0.636633429933 -795.901994827780 0.419607607154 -797.150884951419 -1.248890123639 -797.234213096523 -0.083328145104 -797.302777081013 -0.068563984490 -797.368282742982 -0.065505661969 -797.381973361639 -0.013690618656 -797.383236785764 -0.001263424126 -797.383488974823 -0.000252189059 -797.383520466326 -0.000031491503 -797.383525340880 -0.000004874554 -797.383602345438 -0.000077004558 -797.383601644761 0.000000700677 -797.383602671758 -0.000001026997 -797.383602603412 0.000000068346 -797.383602746674 -0.000000143262 -797.383602750244 -0.000000003570 -797.383602750487 -0.000000000243 -797.383602750512 -0.000000000025 -797.383602750518 -0.000000000006 -797.383602751 21 7.947033579411e+02 -4.157800889517e+03 1.417607945201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43194011e-01 6.42129693e-01 3.40175614e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.070046631 -0.057428142 -0.037499583 -0.085189636 -0.032571868 0.023981801 -0.007488959 0.074975460 -0.007528484 -0.014312746 -0.009055564 -0.000175634 0.002719899 0.069856386 0.011416076 -0.004337841 -0.016747643 -0.002490895 0.001000360 0.017554920 0.000151616 0.014144897 0.014335704 0.002343535 -0.017047486 -0.004797196 0.001722234 0.019390999 0.002348293 -0.000776432 -0.020862019 0.006962774 0.000710692 -0.007096489 -0.017941622 0.000638557 -0.009183162 0.009021100 -0.000226001 0.014963014 0.004334990 0.001949703 0.014339363 -0.005274128 -0.000406984 0.020382352 -0.066515046 0.006151980 -0.020606958 -0.004725329 0.000662175 -0.000206464 0.001108600 0.000242940 0.004809574 -0.007351960 -0.000015759 0.001454454 0.006030762 -0.000417956 -0.000177413 0.003914140 0.000346192 0.008853749 0.015170898 -0.001621030 0.001313939 -0.002628314 0.000411721 0.003928205 0.002515864 0.000071640 0.002844221 -0.002376907 -0.002276387 0.003455243 0.001257087 -0.000097559 0.002862273 -0.001973261 0.002731843 0.085189636 0.021835879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.405428237639 -797.405657422608 -0.000229184969 -797.405636915394 0.000020507214 -797.405660511664 -0.000023596270 -797.405660799561 -0.000000287897 -797.405737325396 -0.000076525835 -797.405736991722 0.000000333674 -797.405737526815 -0.000000535093 -797.405737465905 0.000000060910 -797.405737651089 -0.000000185183 -797.405737663366 -0.000000012277 -797.405737663438 -0.000000000071 -797.405737663477 -0.000000000039 -797.405737663466 0.000000000011 -797.405737663 14 7.937319359038e+02 -4.127594573481e+03 1.403087587073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -18.802281 -18.800710 -18.763354 -14.214788 -14.055646 -10.030672 -10.001027 -9.988352 -9.954663 -9.942560 -9.940301 -9.928335 -9.928077 -9.926267 -9.925647 -9.919927 -9.914738 -1.107948 -0.975367 -0.950341 -0.887809 -0.823454 -0.778223 -0.754479 -0.712703 -0.696740 -0.681499 -0.644260 -0.600563 -0.588968 -0.562929 -0.540725 -0.509163 -0.494977 -0.477806 -0.468975 -0.460875 -0.449069 -0.438138 -0.429000 -0.423320 -0.406825 -0.397902 -0.389858 -0.380751 -0.372848 -0.364475 -0.362416 -0.354461 -0.331727 -0.323106 -0.320660 -0.288908 -0.278407 -0.268175 -0.263937 -0.240663 -0.232752 -0.224098 -0.218906 -0.144647 -0.086993 -0.072584 -0.038136 -0.025772 0.032696 0.049043 0.070237 0.090353 0.092304 0.103808 0.109372 0.111023 0.119936 0.127855 0.132429 0.142666 0.160749 0.168205 0.169229 0.173240 0.182282 0.196372 0.204656 0.208577 0.217818 0.232322 0.235064 0.244770 0.245921 0.252455 0.263589 0.267931 0.279543 0.288776 0.291592 0.303432 0.310136 0.317345 0.326587 0.334294 0.342224 0.345034 0.353675 0.359876 0.365238 0.368786 0.377889 0.383395 0.386418 0.389945 0.391926 0.398352 0.418120 0.442964 0.447886 0.456010 0.476568 0.478910 0.502271 0.511367 0.517508 0.537355 0.547039 0.558155 0.572585 0.588990 0.595789 0.606177 0.612331 0.618104 0.641938 0.667732 0.669889 0.680505 0.706476 0.718950 0.725002 0.757643 0.780300 0.799766 0.804107 0.834957 0.862620 0.882490 0.913754 0.922867 0.938368 0.942128 0.955993 0.984533 0.992723 1.010612 1.024435 1.034486 1.042731 1.073375 1.114632 1.140112 1.150261 1.183232 1.202207 1.238240 1.275497 1.287847 1.321857 1.371497 1.388089 1.443976 1.470001 1.580000 1.674134 1.736751 22.232732 22.389849 22.457085 22.552025 22.558628 22.587185 22.601068 22.648355 22.668164 22.712037 22.746677 22.765252 31.340740 31.491701 41.453771 41.521789 41.549621 29.116489 29.116802 29.117150 22.047469 22.043314 15.958840 15.956323 15.954379 15.954452 15.953119 15.953398 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13275 0.85883 0.98954 0.93649 1.10361 1.16034 1.02819 0.29626 0.34402 0.35525 1.13271 0.85892 0.97975 0.94440 0.91555 1.28911 1.09916 0.20442 0.43913 0.40886 1.13253 0.85918 0.97498 0.86193 1.33373 1.04180 1.00027 0.44399 0.21590 0.37896 1.15917 0.83103 0.82603 0.75994 0.95365 1.05029 1.11417 0.06776 0.21335 0.46114 1.15965 0.83050 0.88881 0.66083 0.94059 0.99339 0.97357 0.07652 0.17462 0.28354 1.17434 0.81382 0.75114 0.48528 0.89974 0.92001 0.78173 -0.12205 -0.17296 0.21533 1.17433 0.81383 0.75436 0.45313 0.92859 0.90594 0.78100 -0.07524 -0.41045 0.21187 1.17427 0.81388 0.74691 0.43282 0.93029 0.76262 0.89581 -0.03725 -0.02755 0.23355 1.17441 0.81396 0.76703 0.34548 0.84013 0.94477 0.77470 -0.09075 -0.07030 0.18623 1.17441 0.81390 0.75735 0.58686 0.93395 0.94912 0.71915 0.17547 0.14677 0.23111 1.17432 0.81400 0.75010 0.57902 0.96835 0.90470 0.76406 0.09974 0.07255 0.23244 1.17437 0.81399 0.75438 0.55466 0.90168 0.96971 0.74414 0.01159 0.19942 0.22912 1.17438 0.81399 0.75396 0.56129 0.91513 0.94526 0.75254 0.07221 0.19817 0.24435 1.17443 0.81410 0.75675 0.54091 0.93858 0.92303 0.73775 0.09398 0.02465 0.23908 1.17440 0.81414 0.75486 0.53780 0.94389 0.91566 0.74978 0.12447 -0.01203 0.23904 1.17461 0.81414 0.79744 0.25301 0.87796 0.86478 0.71585 0.08426 0.04187 0.15999 1.17418 0.81430 0.72536 0.72810 0.88859 0.92436 0.93069 0.17848 0.21294 0.20746 0.51411 0.23719 0.50162 0.17427 0.50930 0.19230 0.51565 0.23294 0.46306 0.17389 0.51505 0.24861 0.51509 0.24694 0.50350 0.24802 0.50507 0.23042 0.50348 0.25030 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.205278 -0.272022 -0.243275 -0.436529 0.017987 0.253630 0.462624 0.074648 0.314353 -0.488097 -0.359282 -0.353063 -0.431277 -0.243249 -0.242013 0.216097 -0.784449 0.248698 0.324110 0.298408 0.251410 0.363050 0.236345 0.237972 0.248482 0.264508 0.246214 0.00000 6.01875686e-01 7.96167584e-01 2.99109450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5298 2.0237 0.7603 2.6483 -81.0946 -107.6630 -101.1541 10.9635 0.4124 -1.2380 15.5427 -11.0258 -4.5169 10.9635 0.4124 -1.2380 35.2761 57.1017 9.0468 47.7571 -36.8184 10.0230 -9.6126 -4.3033 10.6645 -4.0262 -3625.7987 -1537.5427 -125.0237 147.6712 -7.0672 25.0131 -48.1125 -9.7745 -30.9450 -983.6280 -754.9595 -274.6414 -2.7726 3.5696 -6.9202 0 -797.4057377 8.258E-9 2.258E-4 11.5555826,-8.1973903,-3.3581923,8.1511048,0.3066447,-0.9203903 C01 [X(C12H10N2O3)] 0.6018757 0.7961676 0.2991094 @ -0.000508646 -0.000152422 0.000122908 0.000007903 -0.000320374 -0.000112912 0.000335627 -0.000303025 -0.000271115 0.000568979 -0.000137828 -0.000157382 0.000219995 -0.000529999 -0.000182021 -0.000087546 0.000082959 -0.000020467 0.000001930 -0.000227295 -0.000004617 0.000276675 0.001080802 0.000172405 0.000069074 -0.000228293 -0.000031402 -0.000002440 0.000163304 0.000009913 -0.000084053 -0.000175149 -0.000038495 0.000021424 -0.000060544 -0.000061256 -0.000007298 -0.000026583 -0.000012917 -0.000096846 0.000066831 0.000051104 0.000000133 0.000049932 -0.000021433 -0.000453254 0.000470115 0.000753740 0.000088097 -0.000150972 -0.000189298 0.000004563 0.000002482 -0.000016246 -0.000092978 0.000074080 0.000054174 0.000032835 0.000050937 0.000075038 -0.000044598 0.000020088 0.000025757 -0.000222238 0.000208409 -0.000052682 0.000003548 -0.000003265 -0.000018106 0.000014556 -0.000017294 -0.000010713 -0.000015333 0.000001255 -0.000051957 -0.000119999 -0.000001968 -0.000016229 0.000089889 0.000063814 0.000004210 220.13999999999993 AuxInfo=1/0/N:17,15,14,13,12,10,11,16,7,6,9,8,4,5,3,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s2;;s6;s5s6;s4s8;s7;s9s10;s6;s7;s12;s13s14;s3s4;s16;s10;s11;s12;s13;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000222855 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,15,14,13,12,10,11,16,7,6,9,8,4,5,3,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s2;;s6;s5s6;s4s8;s7;s9s10;s6;s7;s12;s13s14;s3s4;s16;s10;s11;s12;s13;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4413.inp" -scrdir="/scratch/" chk=000222855-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222855 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001118 0.000228 0.089108 0.023128 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.256549e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.3692508699 190 448 190 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 27 27 27 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 0 220.13999999999993 AuxInfo=1/0/N:17,15,14,13,12,10,11,16,7,6,9,8,4,5,3,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s2;;s6;s5s6;s4s8;s7;s9s10;s6;s7;s12;s13s14;s3s4;s16;s10;s11;s12;s13;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260587 0.000000 6.414909 4.900999 0.000000 4.142125 2.554377 2.368010 0.000000 1.290690 1.322971 5.185752 2.881551 0.000000 2.870769 3.710800 5.458148 3.810043 2.525672 0.000000 4.298760 4.888867 5.330914 4.276224 3.829998 1.450481 0.000000 2.390809 2.405969 4.445461 2.475252 1.459478 1.460801 2.490290 0.000000 3.661423 2.847319 3.019517 1.400255 2.502893 2.526381 2.876598 1.441802 0.000000 5.072540 5.082613 4.193300 3.722251 4.295267 2.493142 1.432177 2.838253 2.450617 0.000000 4.839486 4.281438 2.877870 2.457291 3.808735 2.889248 2.465070 2.478571 1.436948 1.384706 0.000000 2.750134 4.302365 6.858959 5.045440 3.022560 1.436095 2.459874 2.574927 3.872609 3.777596 4.321585 0.000000 5.251150 6.175625 6.628657 5.704597 5.026588 2.502970 1.430456 3.812510 4.305828 2.474405 3.755354 2.829677 0.000000 4.075107 5.699774 7.872313 6.268245 4.423019 2.471584 2.818765 3.841551 4.993103 4.250589 5.132307 1.401533 2.427612 0.000000 5.176182 6.523531 7.789510 6.563742 5.275798 2.888117 2.459251 4.346206 5.186884 3.757647 4.922039 2.465025 1.395609 1.423879 0.000000 5.515080 3.780860 1.263342 1.409527 4.270157 5.064931 5.277234 3.825333 2.541788 4.406032 3.022241 6.374230 6.672038 7.533538 7.679245 0.000000 6.102765 4.050359 2.449889 2.442044 4.917738 6.249018 6.658322 4.876503 3.810730 5.891898 4.515496 7.443810 8.075634 8.699475 8.994974 1.524345 0.000000 6.143987 6.156407 4.591351 4.601368 5.390820 3.477974 2.180136 3.934357 3.441598 1.096196 2.146367 4.638731 2.677970 4.861765 4.070475 5.059542 6.579334 0.000000 5.774047 4.919034 2.099540 2.654566 4.666245 3.979608 3.461569 3.453612 2.169640 2.167830 1.090631 5.412204 4.640735 6.196027 5.890826 2.663676 4.179086 2.497187 0.000000 2.057020 3.938489 7.278475 5.231215 2.717698 2.190745 3.455501 2.835405 4.263074 4.673454 4.996449 1.088184 3.917284 2.151720 3.440478 6.622848 7.513420 5.609566 6.072187 0.000000 6.288688 7.061164 6.835488 6.272715 5.973954 3.483321 2.176670 4.666388 4.902313 2.674180 4.056638 3.925512 1.096023 3.431337 2.170013 7.072448 8.541599 2.408675 4.755322 5.013232 0.000000 3.618592 1.671489 3.272840 1.042506 2.394306 4.004986 4.774830 2.553885 2.035310 4.482424 3.342830 5.036414 6.188535 6.361859 6.870712 2.114829 2.539977 5.446867 3.674695 5.002616 6.882615 0.000000 4.485690 6.327566 8.902738 7.189327 5.069598 3.454689 3.914131 4.725944 5.971175 5.345891 6.203615 2.155642 3.419514 1.095407 2.184053 8.498097 9.595343 5.939349 7.274777 2.459080 4.338915 7.180579 0.000000 6.173068 7.602180 8.767188 7.636578 6.347267 3.982638 3.455643 5.440777 6.251835 4.642720 5.889548 3.452153 2.170186 2.191110 1.094614 8.720237 10.060263 4.767878 6.806231 4.335077 2.514758 7.962275 2.518824 0.000000 5.828594 3.840938 3.172734 2.739036 4.768799 6.378869 6.935105 4.961094 4.088433 6.298293 4.961116 7.483125 8.361340 8.789557 9.194226 2.180366 1.105318 7.057320 4.755684 7.444562 8.902269 2.581601 9.633403 10.274080 0.000000 7.176819 5.148529 2.561762 3.367830 5.985016 7.159334 7.424052 5.839995 4.658034 6.508135 5.125796 8.412634 8.815028 9.625716 9.821613 2.147423 1.098932 7.063849 4.577929 8.543272 9.180880 3.612787 10.556941 10.865653 1.796205 0.000000 6.069778 3.870400 3.176732 2.730671 4.889819 6.382192 6.901724 4.994431 4.079727 6.250028 4.916736 7.486139 8.310069 8.765896 9.148866 2.181605 1.105529 6.992573 4.694210 7.475444 8.834340 2.559086 9.611245 10.218276 1.784067 1.796020 0.000000 C12H10N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,15,14,13,12,10,11,16,7,6,9,8,4,5,3,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s2;;s6;s5s6;s4s8;s7;s9s10;s6;s7;s12;s13s14;s3s4;s16;s10;s11;s12;s13;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8747743 0.3211448 0.2365663 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= 7503 NPrTT= 39168 LenC2= 6754 LenP2D= 22745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.60D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -796.957120555708 -796.206416313607 0.750704242100 -796.670157231916 -0.463740918309 -794.784338647516 1.885818584400 -797.313522681785 -2.529184034269 -797.059899666217 0.253623015568 -797.366708097775 -0.306808431558 -797.401676890534 -0.034968792759 -797.404773157526 -0.003096266992 -797.405548871186 -0.000775713660 -797.405674444571 -0.000125573385 -797.405684417057 -0.000009972486 -797.405687436233 -0.000003019176 -797.405731453234 -0.000044017001 -797.405731341100 0.000000112134 -797.405731397784 -0.000000056684 -797.405731661993 -0.000000264209 -797.405731765507 -0.000000103514 -797.405731770279 -0.000000004772 -797.405731770543 -0.000000000263 -797.405731770599 -0.000000000056 -797.405731770588 0.000000000011 -797.405731771 22 7.937319535527e+02 -4.127594468316e+03 1.403087532123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 1.03D+03 2.46D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 6.50D+02 6.13D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 2.15D+00 2.02D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 1.61D-03 5.16D-03. 70 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 3.33D-07 6.89D-05. 14 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 5.20D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 8.47D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.718 -1.184 184.845 1.286 1.192 65.895 610.379 -34.012 503.216 19.103 -0.468 107.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1559.900S Mon Dec 4 04:54:38 2017 -18.80228 -18.80071 -18.76335 -14.21479 -14.05565 -10.03067 -10.00103 -9.98835 -9.95466 -9.94256 -9.94030 -9.92833 -9.92808 -9.92627 -9.92565 -9.91993 -9.91474 -1.10795 -0.97537 -0.95034 -0.88781 -0.82345 -0.77822 -0.75448 -0.71270 -0.69674 -0.68150 -0.64426 -0.60056 -0.58897 -0.56293 -0.54072 -0.50916 -0.49498 -0.47781 -0.46897 -0.46087 -0.44907 -0.43814 -0.42900 -0.42332 -0.40683 -0.39790 -0.38986 -0.38075 -0.37285 -0.36447 -0.36242 -0.35446 -0.33173 -0.32311 -0.32066 -0.28891 -0.27841 -0.26818 -0.26394 -0.24066 -0.23275 -0.22410 -0.21891 -0.14465 -0.08699 -0.07258 -0.03814 -0.02577 0.03270 0.04904 0.07024 0.09035 0.09230 0.10381 0.10937 0.11103 0.11994 0.12785 0.13243 0.14267 0.16075 0.16821 0.16922 0.17324 0.18228 0.19638 0.20466 0.20858 0.21783 0.23231 0.23507 0.24476 0.24592 0.25246 0.26359 0.26793 0.27954 0.28878 0.29159 0.30343 0.31014 0.31734 0.32658 0.33428 0.34223 0.34503 0.35368 0.35987 0.36524 0.36879 0.37789 0.38340 0.38642 0.38995 0.39192 0.39835 0.41812 0.44297 0.44789 0.45601 0.47657 0.47893 0.50227 0.51137 0.51751 0.53736 0.54703 0.55816 0.57258 0.58900 0.59579 0.60617 0.61232 0.61810 0.64194 0.66774 0.66988 0.68051 0.70648 0.71895 0.72501 0.75765 0.78030 0.79979 0.80411 0.83496 0.86263 0.88249 0.91375 0.92286 0.93836 0.94213 0.95599 0.98453 0.99272 1.01062 1.02442 1.03449 1.04273 1.07338 1.11465 1.14012 1.15029 1.18324 1.20222 1.23825 1.27550 1.28784 1.32186 1.37151 1.38809 1.44398 1.47001 1.58000 1.67414 1.73676 22.23273 22.38985 22.45708 22.55203 22.55863 22.58718 22.60107 22.64836 22.66816 22.71204 22.74668 22.76525 31.34074 31.49170 41.45377 41.52179 41.54962 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.205278 -0.272035 -0.243280 -0.436532 0.017985 0.253558 0.462665 0.074654 0.314389 -0.488082 -0.359265 -0.353078 -0.431272 -0.243242 -0.242030 0.216122 -0.784471 0.248694 0.324101 0.298408 0.251406 0.363046 0.236341 0.237977 0.248485 0.264514 0.246220 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 O N N C C C C C C C C C C C C -0.205278 -0.272035 -0.243280 -0.073486 0.017985 0.253558 0.462665 0.074654 0.314389 -0.239388 -0.035164 -0.054671 -0.179866 -0.006901 -0.004053 0.216122 -0.025253 0.00000 -6.09866167e-01 -8.03856786e-01 2.59740860e-01 2.79718423e+02 -1.18364405e+00 1.84845453e+02 1.28616987e+00 1.19173445e+00 6.58949772e+01 -41.6387 -5.9503 -0.0005 -0.0004 0.0003 2.9874 5.8007 46.2734 49.9549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.5807 46.2632 49.9318 78.0074 96.9638 142.6171 163.6760 206.5109 250.8542 282.5097 313.2366 324.3288 364.4882 393.4669 407.2212 460.5601 494.8086 520.7328 531.2914 544.0224 583.7232 633.9905 650.1215 660.9200 700.5190 740.1689 766.0340 768.7802 777.0455 838.5333 858.7742 881.9950 896.1895 922.5646 967.5056 970.0802 988.4425 999.1918 1014.4408 1024.6614 1036.3245 1051.7100 1127.3442 1147.4297 1175.1818 1182.1311 1229.2135 1242.6444 1260.1931 1288.1589 1313.7442 1335.6480 1380.5815 1384.8300 1403.8678 1430.3710 1448.0539 1463.2143 1463.4779 1509.7089 1534.4211 1571.4200 1608.7586 1622.5451 1638.3673 2993.7053 3078.1733 3130.5224 3138.5945 3141.4171 3143.7310 3166.5425 3172.7179 3191.5194 3217.6065 1.0583 9.0911 4.9985 4.1191 6.2819 4.7886 5.1612 4.4632 7.2910 7.7640 5.7928 5.1447 6.4006 8.2126 3.8551 4.4994 3.7416 5.4926 3.7935 5.2285 3.0387 6.2602 5.5562 5.7889 6.7514 8.0480 1.3620 3.6816 5.1469 5.8531 1.3370 4.5707 1.5928 1.1156 4.0014 1.4317 2.4976 1.3467 1.3430 3.2793 1.6833 2.1578 3.5706 2.2491 1.3935 1.1354 3.4699 1.9102 1.9770 2.2509 4.5447 3.9924 1.2517 2.5490 8.1932 3.0048 1.1405 1.6360 1.2056 3.1573 3.1679 3.6798 5.7683 6.0829 4.2914 1.0382 1.0978 1.0874 1.0910 1.0989 1.0912 1.0992 1.0808 1.0955 1.0929 0.0011 0.0115 0.0073 0.0148 0.0348 0.0574 0.0815 0.1121 0.2703 0.3651 0.3349 0.3188 0.5010 0.7491 0.3767 0.5623 0.5397 0.8775 0.6309 0.9117 0.6100 1.4825 1.3836 1.4899 1.9520 2.5978 0.4709 1.2820 1.8310 2.4248 0.5810 2.0949 0.7537 0.5595 2.2068 0.7938 1.4378 0.7922 0.8143 2.0286 1.0652 1.4062 2.6737 1.7447 1.1338 0.9348 3.0890 1.7379 1.8498 2.2006 4.6215 4.1963 1.4057 2.8801 9.5139 3.6221 1.4090 2.0638 1.5213 4.2398 4.3945 5.3538 8.7959 9.4353 6.7870 5.4824 6.1284 6.2787 6.3323 6.3892 6.3537 6.4940 6.4097 6.5747 6.6663 1.1347 4.6388 0.0391 3.2826 3.9143 9.0360 1.2487 1.5319 4.1155 1.9509 0.8623 0.5758 0.2433 0.3262 0.8901 4.7977 18.0971 3.1065 5.6372 16.3105 0.5100 0.0962 6.9888 5.4476 0.6226 5.4281 67.0374 1.2158 3.9321 1.3480 45.0005 2.6118 25.2270 81.3062 16.9661 6.4590 43.8817 0.6542 0.7846 6.3530 13.5677 13.4530 134.3433 151.0092 31.3797 6.7273 126.1926 43.2468 62.6319 12.6615 298.9992 423.4243 64.9661 31.3223 33.9656 28.3747 30.6805 20.3819 29.0536 327.3917 26.3898 262.4174 97.7794 87.1387 93.7576 2.3544 9.3625 0.7447 7.5206 11.4702 17.3090 28.9188 110.0491 23.1866 5.7326 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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