Gaussian 09 GINC-KIMIK2027 CBGUSER 000145879 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,12,14,8,9,10,5,11,6,7,13,3,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:28OO1NNC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s5;s3s8;s5;s4s10;s10;s1s2s7;s11;s12;s14s15;s7;s8;s8;s9;s9;s3;s4;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12833.inp" -scrdir="/scratch/" chk=000145879.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145879 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 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 14 14 15 15 16 13 28 13 7 9 22 6 11 23 6 8 10 7 13 17 9 18 19 20 21 11 12 14 15 24 16 25 16 26 27 1.3554 0.981 1.222 1.4752 1.4745 1.0199 1.3659 1.3797 1.0109 1.3788 1.4892 1.4205 1.4876 1.4929 1.0964 1.5452 1.0954 1.0969 1.0975 1.0956 1.3997 1.4091 1.3995 1.3996 1.0863 1.3977 1.0849 1.3933 1.0867 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 13 7 7 9 6 6 11 6 6 8 4 4 5 3 3 3 6 6 13 5 5 5 9 9 18 3 3 3 8 8 20 5 5 11 4 4 10 10 10 15 1 1 2 11 11 16 12 12 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 9 22 22 11 23 23 8 10 10 5 7 7 6 13 17 13 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 12 12 10 14 14 15 24 24 2 7 7 16 25 25 16 26 26 15 27 27 111.9327 112.3434 109.3232 109.4526 109.6375 125.4582 124.9037 120.8523 107.703 131.4424 108.3484 126.5771 125.0062 110.916 106.0647 108.9191 109.8362 110.7018 110.3003 110.4316 110.5918 108.8328 109.5562 109.5985 107.7802 112.058 109.467 109.105 110.2229 108.8834 106.9637 106.7792 134.4829 118.7377 107.5132 129.9546 122.5319 119.2558 120.8074 119.9368 124.2726 110.6798 125.0475 117.6462 121.4273 120.9265 120.7801 119.5203 119.6997 121.0483 119.4006 119.5511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 28 28 9 9 9 22 22 22 7 7 7 22 22 22 11 11 23 23 6 6 23 23 8 8 10 10 6 6 6 10 10 10 6 6 8 8 4 4 4 5 5 5 3 3 6 6 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 4 4 10 10 10 10 24 24 11 11 25 25 12 12 26 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 7 6 13 17 6 13 17 8 20 21 8 20 21 5 7 5 7 10 14 10 14 4 7 4 7 9 18 19 9 18 19 11 12 11 12 3 13 17 3 13 17 1 2 1 2 1 2 3 20 21 3 20 21 3 20 21 4 14 4 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 0.1459 -179.9743 -45.0328 -164.2479 77.0434 -166.7465 74.0384 -44.6703 63.0139 -59.5891 -176.3281 -175.3462 62.0509 -54.6882 -1.3801 -178.4796 178.8677 1.7683 0.8661 -179.3412 -179.38 0.4127 -179.1573 -2.001 1.3331 178.4894 16.8549 138.2908 -103.4929 -163.7683 -42.3325 75.8838 -0.7964 179.3795 179.7652 -0.0589 -167.9627 -51.0395 71.0068 15.3989 132.3222 -105.6315 -148.8256 31.053 91.2524 -88.869 -31.0326 148.846 -46.4013 75.7716 -167.1876 -168.4489 -46.276 70.7648 73.4865 -164.3406 -47.2999 -0.0318 -179.8434 179.825 0.0135 179.8567 -0.1504 0.0488 -179.9583 -179.826 0.1714 -0.0605 179.937 -0.0634 179.9844 179.9436 -0.0085 0.0457 -179.9816 -179.9517 0.021 0.0153 -179.9573 179.9674 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6710 LenP2D= 22876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00338 0.00616 0.01046 0.01422 0.01600 0.01880 0.01957 0.02000 0.02016 0.02051 0.02074 0.02106 0.02129 0.02141 0.02153 0.02208 0.02290 0.03622 0.04383 0.04884 0.05066 0.05555 0.06128 0.06585 0.07077 0.08349 0.08866 0.09070 0.10596 0.12353 0.15011 0.15617 0.15928 0.16000 0.16002 0.16005 0.16363 0.19582 0.20151 0.21728 0.22031 0.22614 0.23557 0.24221 0.24735 0.25783 0.26764 0.28584 0.30886 0.32504 0.33324 0.33644 0.33958 0.34076 0.34154 0.34212 0.34598 0.35101 0.35185 0.35226 0.35354 0.35687 0.38968 0.39728 0.39941 0.41440 0.43666 0.44522 0.45365 0.45777 0.45921 0.46213 0.47219 0.49366 0.50915 0.51495 0.89595 RFO step: Lambda=-2.39686536D-07. 1 2 0.00085477 0.00000043 0.00000806 0.00000805 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 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 A50 A51 A52 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.66091 1.88074 2.35238 2.77034 2.78935 1.93403 2.64892 2.64524 1.92603 2.63278 2.85187 2.74049 2.85978 2.89658 2.13445 2.93185 2.09340 2.09346 2.11333 2.08665 2.72882 2.68361 2.66774 2.66232 2.07123 2.66539 2.07085 2.69633 2.07086 2.07091 1.90683 2.01456 1.98568 2.03429 1.89631 2.15305 2.22361 2.13625 1.86189 2.28503 1.92162 2.19201 2.16655 1.88491 1.90600 1.97469 2.02176 1.87569 1.80258 1.90289 1.94084 1.92773 1.91261 1.90608 1.87333 1.91979 1.96062 1.88433 1.89645 1.92390 1.87840 1.86974 2.33695 2.07649 1.87493 2.27507 2.13318 2.07650 2.10450 2.10217 2.12930 1.94884 2.20176 2.05132 2.12261 2.10925 2.11356 2.09031 2.07931 2.11528 2.08491 2.08299 0.01358 3.07311 -0.84109 -3.05343 1.23276 3.02279 0.81045 -1.18655 1.16804 -0.94677 -3.01516 -2.71639 1.45199 -0.61640 -0.02348 -3.08449 -3.02203 0.20015 0.01817 -3.12292 3.00931 -0.13178 -3.11772 -0.05529 0.01877 3.08120 0.31682 2.42756 -1.77764 -2.81830 -0.70757 1.37042 -0.00726 3.13778 3.12863 -0.00951 -2.95051 -0.80735 1.19685 0.28253 2.42569 -1.85329 2.93552 -0.29227 0.80351 -2.42428 -1.24190 1.81350 -0.81471 1.33811 -2.89061 -2.94262 -0.78980 1.26467 1.29307 -2.83730 -0.78283 -0.00668 3.13446 3.13207 -0.00998 -3.13939 -0.00235 0.00598 -3.14017 -3.13504 0.00275 0.00712 -3.13827 0.00034 3.14027 -3.13670 0.00323 -0.00052 3.13945 -3.13835 0.00162 -0.00321 3.14001 3.14004 0.00007 0.00017 0.00002 -0.00010 0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00011 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00007 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00012 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00007 -0.00020 0.00012 0.00023 0.00002 -0.00011 -0.00016 0.00001 0.00007 -0.00003 -0.00008 -0.00016 -0.00005 -0.00005 -0.00004 -0.00006 0.00000 -0.00006 -0.00001 -0.00006 0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00007 -0.00070 0.00006 -0.00011 0.00012 0.00000 -0.00006 0.00006 -0.00002 -0.00001 0.00006 0.00006 0.00017 -0.00003 -0.00030 0.00015 -0.00006 0.00005 -0.00004 -0.00009 0.00020 -0.00016 0.00003 0.00005 -0.00011 -0.00003 0.00013 0.00000 -0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00007 -0.00038 0.00032 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00006 0.00002 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0.00001 -0.00006 0.00017 0.00013 0.00006 0.00070 0.00018 0.00060 0.00008 0.00113 0.00118 0.00129 0.00109 0.00115 0.00126 -0.00028 0.00061 -0.00033 0.00056 -0.00037 0.00052 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00019 0.00018 0.00018 -0.00030 -0.00046 0.00013 -0.00003 0.00061 0.00044 0.00004 -0.00014 -0.00017 -0.00021 0.00004 -0.00001 -0.00006 -0.00015 0.00012 0.00002 -0.00006 0.00002 -0.00001 0.00007 0.00007 -0.00001 0.00016 0.00009 2.66144 1.88074 2.35212 2.77070 2.78946 1.93404 2.64883 2.64522 1.92606 2.63287 2.85188 2.74041 2.85937 2.89654 2.13442 2.93169 2.09339 2.09349 2.11335 2.08667 2.72890 2.68366 2.66776 2.66231 2.07123 2.66537 2.07085 2.69635 2.07086 2.07091 1.90674 2.01417 1.98507 2.03386 1.89630 2.15321 2.22355 2.13624 1.86182 2.28511 1.92170 2.19205 2.16645 1.88500 1.90610 1.97449 2.02155 1.87572 1.80274 1.90298 1.94083 1.92770 1.91253 1.90613 1.87329 1.91984 1.96055 1.88433 1.89651 1.92386 1.87839 1.86978 2.33696 2.07644 1.87492 2.27505 2.13321 2.07650 2.10451 2.10216 2.12941 1.94842 2.20213 2.05131 2.12257 2.10930 2.11359 2.09024 2.07935 2.11528 2.08488 2.08303 0.01331 3.07370 -0.84177 -3.05398 1.23206 3.02402 0.81181 -1.18534 1.16808 -0.94679 -3.01513 -2.71838 1.44993 -0.61841 -0.02280 -3.08383 -3.02195 0.20021 0.01795 -3.12295 3.00974 -0.13116 -3.11848 -0.05602 0.01792 3.08038 0.31687 2.42757 -1.77770 -2.81814 -0.70744 1.37047 -0.00656 3.13796 3.12923 -0.00944 -2.94939 -0.80617 1.19814 0.28362 2.42684 -1.85203 2.93524 -0.29166 0.80318 -2.42372 -1.24227 1.81402 -0.81458 1.33823 -2.89049 -2.94249 -0.78968 1.26479 1.29326 -2.83712 -0.78265 -0.00698 3.13399 3.13220 -0.01001 -3.13878 -0.00192 0.00601 -3.14031 -3.13521 0.00254 0.00716 -3.13828 0.00028 3.14012 -3.13658 0.00325 -0.00058 3.13947 -3.13836 0.00169 -0.00314 3.14000 3.14020 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000026 0.003291 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.030574e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 14 14 15 15 16 13 28 13 7 9 22 6 11 23 6 8 10 7 13 17 9 18 19 20 21 11 12 14 15 24 16 25 16 26 27 1.4081 0.9952 1.2448 1.466 1.4761 1.0234 1.4017 1.3998 1.0192 1.3932 1.5091 1.4502 1.5133 1.5328 1.1295 1.5515 1.1078 1.1078 1.1183 1.1042 1.444 1.4201 1.4117 1.4088 1.096 1.4105 1.0958 1.4268 1.0959 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A50 A51 A52 13 7 7 9 6 6 11 6 6 8 4 4 5 3 3 3 6 6 13 5 5 5 9 9 18 3 3 3 8 8 20 5 5 11 4 4 10 10 10 15 1 1 2 11 11 16 12 12 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 9 22 22 11 23 23 8 10 10 5 7 7 6 13 17 13 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 12 12 10 14 14 15 24 24 2 7 7 16 25 25 16 26 26 15 27 27 109.2535 115.4256 113.7711 116.5564 108.6506 123.3606 127.4035 122.3981 106.6784 130.9227 110.1009 125.593 124.1344 107.9974 109.2057 113.1413 115.8383 107.4692 103.2802 109.0273 111.2019 110.4506 109.5842 109.2101 107.3341 109.9958 112.3355 107.9639 108.6585 110.2312 107.6244 107.1284 133.8974 118.974 107.4258 130.3519 122.2223 118.9746 120.5792 120.4457 122.0 111.6602 126.1514 117.5319 121.6165 120.8512 121.0982 119.7659 119.1358 121.1969 119.4564 119.3467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 28 28 9 9 9 22 22 22 7 7 7 22 22 22 11 11 23 23 6 6 23 23 8 8 10 10 6 6 6 10 10 10 6 6 8 8 4 4 4 5 5 5 3 3 6 6 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 4 4 10 10 10 10 24 24 11 11 25 25 12 12 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 7 6 13 17 6 13 17 8 20 21 8 20 21 5 7 5 7 10 14 10 14 4 7 4 7 9 18 19 9 18 19 11 12 11 12 3 13 17 3 13 17 1 2 1 2 1 2 3 20 21 3 20 21 3 20 21 4 14 4 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 0.7782 176.0765 -48.1909 -174.9484 70.6319 173.193 46.4354 -67.9843 66.9236 -54.2457 -172.7562 -155.6375 83.1932 -35.3172 -1.3451 -176.7282 -173.1493 11.4676 1.0409 -178.9301 172.4205 -7.5505 -178.6323 -3.1678 1.0754 176.5399 18.1526 139.0887 -101.8515 -161.4768 -40.5407 78.5191 -0.416 179.7817 179.2574 -0.5449 -169.052 -46.258 68.5744 16.1877 138.9817 -106.1859 168.1927 -16.7459 46.0378 -138.9009 -71.1557 103.9057 -46.6797 76.6679 -165.6196 -168.6 -45.2523 72.4601 74.0872 -162.5651 -44.8527 -0.3828 179.5911 179.4543 -0.5718 -179.8735 -0.1347 0.3425 -179.9187 -179.6248 0.1575 0.4079 -179.8098 0.0195 179.9243 -179.7197 0.1851 -0.03 179.8771 -179.814 0.0931 -0.1836 179.9092 179.911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,14,8,9,10,5,11,6,7,13,3,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:28OO1NNC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s5;s3s8;s5;s4s10;s10;s1s2s7;s11;s12;s14s15;s7;s8;s8;s9;s9;s3;s4;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279412 0.000000 3.515287 2.712148 0.000000 3.238393 3.809170 3.749380 0.000000 4.478087 4.131990 2.835999 2.225427 0.000000 3.126679 3.192327 2.440546 1.365934 1.378779 0.000000 2.344159 2.411950 1.475245 2.549604 2.543085 1.487609 0.000000 5.253354 4.503997 2.504613 3.639758 1.489228 2.494960 2.996802 0.000000 4.757888 4.088821 1.474531 4.118996 2.492378 2.775103 2.450408 1.545173 0.000000 5.232293 5.088187 4.226352 2.241656 1.420522 2.260545 3.702738 2.652549 3.873665 0.000000 4.602768 4.908946 4.634709 1.379681 2.263870 2.244097 3.687322 3.732548 4.652418 1.399722 0.000000 6.630757 6.367531 5.418345 3.566678 2.609343 3.656456 5.065997 3.395376 4.826885 1.409125 2.416920 0.000000 1.355371 1.222005 2.371532 3.020609 3.624988 2.439082 1.492943 4.184976 3.698882 4.586161 4.282708 5.959604 0.000000 5.572073 6.042618 6.023933 2.518351 3.607958 3.613831 5.010824 5.032666 6.034418 2.454536 1.399510 2.830390 5.449132 0.000000 7.332899 7.270872 6.635547 4.127720 3.812043 4.610807 6.087963 4.768062 6.156430 2.423225 2.766097 1.399560 6.839561 2.429747 0.000000 6.883243 7.130761 6.885404 3.725487 4.191519 4.591755 6.062970 5.431839 6.657939 2.801400 2.393243 2.428118 6.624249 1.397729 1.393276 0.000000 2.441818 3.232635 2.104108 2.958775 3.171714 2.137329 1.096388 3.597319 2.831900 4.248519 4.132105 5.596704 2.136988 5.383664 6.567640 6.476907 0.000000 6.183417 5.586079 3.431694 4.301303 2.136657 3.305969 3.903445 1.095437 2.172717 2.914366 4.153014 3.283192 5.196325 5.328560 4.659996 5.510561 4.315637 0.000000 5.666027 4.487046 2.866686 4.173634 2.115540 3.091388 3.553257 1.096863 2.174319 3.069251 4.186145 3.623275 4.462878 5.420175 4.977904 5.723390 4.346772 1.771133 0.000000 4.928516 4.736221 2.111284 4.280399 2.876969 3.049194 2.696028 2.182798 1.097542 4.145681 4.834880 5.090882 4.103619 6.173459 6.363471 6.816613 2.642749 2.430306 3.071364 0.000000 5.599027 4.649404 2.105221 5.171831 3.420203 3.819740 3.388759 2.164152 1.095559 4.753915 5.649297 5.550078 4.466098 7.019471 6.926819 7.552522 3.764240 2.563530 2.414904 1.762526 0.000000 3.661483 2.993151 1.019937 4.553738 3.811229 3.309747 2.052411 3.384476 2.053341 5.202182 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3.256787 2.138919 2.875489 4.633820 4.891871 3.282422 2.175192 4.566662 2.991939 2.947568 4.959489 4.309939 3.096157 5.361634 5.158927 5.019792 5.941047 4.936877 0.000000 7.012551 7.620982 5.554804 4.483706 2.984943 4.256011 5.553007 3.267944 4.769954 2.191275 3.469564 1.096048 6.719240 3.981098 2.179693 3.462801 6.067414 2.886618 3.415929 5.026433 5.357489 6.544006 5.469017 0.000000 5.025093 6.987473 6.612359 2.895611 4.520317 4.212402 5.485407 6.009246 6.846603 3.498517 2.194488 3.980933 5.831942 1.095844 3.467473 2.185300 5.705598 6.382635 6.453121 6.923750 7.890148 7.496571 2.910006 5.076906 0.000000 8.013910 9.166100 7.558369 5.275919 4.788368 5.688940 7.176102 5.563468 7.003489 3.433053 3.897870 2.172246 8.132275 3.452957 1.095851 2.181587 7.602224 5.295377 5.741954 7.160468 7.731143 8.579717 6.050966 2.508283 4.358078 0.000000 7.242135 8.913740 7.966198 4.697788 5.347514 5.672972 7.150765 6.592633 7.805390 3.929476 3.411257 3.452133 7.787858 2.170389 2.183910 1.095879 7.464224 6.632406 6.906800 7.902318 8.733979 8.955080 5.105354 4.354812 2.511372 2.497468 0.000000 0.995242 2.398777 4.409121 3.718096 5.193891 3.862354 3.298826 6.085460 5.722105 5.801564 5.017529 7.169071 1.974193 5.837327 7.752353 7.178037 3.564277 7.073996 6.372042 6.034939 6.506653 4.537397 3.014144 7.903558 5.651099 8.833890 7.937761 0.000000 1.0219690 0.3661004 0.2780111 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6681 LenP2D= 22700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.170453797630 -723.103578954301 0.066874843329 -723.371073421491 -0.267494467190 -723.343242683469 0.027830738022 -723.465952872884 -0.122710189416 -723.491262885058 -0.025310012174 -723.491991314008 -0.000728428950 -723.492211407249 -0.000220093241 -723.492219128812 -0.000007721562 -723.492060506273 0.000158622539 -723.492060599586 -0.000000093313 -723.492060815079 -0.000000215493 -723.492060926196 -0.000000111117 -723.492060941700 -0.000000015504 -723.492060942855 -0.000000001155 -723.492060942936 -0.000000000080 -723.492060942941 -0.000000000005 -723.492060942934 0.000000000007 -723.492060943 18 7.211340386494e+02 -3.837270782238e+03 1.318152263017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.08913935e-01 -5.45375068e-01 1.13034342e+00 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 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 1 1 0.002858942 -0.027136288 0.026684530 -0.013772100 -0.005586613 -0.034200114 0.011779256 0.009521856 -0.004741294 -0.002247932 -0.035165816 0.005465477 -0.015134774 0.016178225 -0.001008710 -0.003545281 0.021088307 0.002591798 -0.005853821 0.014367203 0.001389226 -0.004173535 0.000865003 -0.001302555 0.004094332 0.004001053 -0.003696640 0.011010224 0.021024774 -0.005468625 0.008580029 -0.024308266 0.004021849 0.002636121 0.007208228 -0.001357625 0.002010496 0.012066383 0.000569094 -0.000542962 -0.006390948 0.001346075 0.001665611 0.020922743 -0.003916052 0.004399522 -0.020512743 0.003222486 0.000337664 -0.009954497 0.012724371 0.002912967 0.006843216 0.002825430 -0.001757626 0.004745982 -0.006375837 0.006588699 0.003712008 0.013533388 -0.004366084 0.003796309 -0.003055045 -0.009425029 -0.000249991 -0.002329597 -0.003024042 -0.006396054 0.001522570 -0.000181253 0.006532509 -0.001359398 0.000112038 -0.007512966 0.001329806 0.005330047 0.002654228 -0.001228544 0.004823875 -0.003646377 0.000012741 -0.005115387 -0.008667468 -0.007198803 0.035165816 0.010476268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.513906821677 -723.513937809497 -0.000030987820 -723.513930240673 0.000007568824 -723.513938951370 -0.000008710697 -723.513939163327 -0.000000211957 -723.513939200004 -0.000000036677 -723.513939203352 -0.000000003348 -723.513939203421 -0.000000000069 -723.513939203479 -0.000000000058 -723.513939203448 0.000000000031 -723.513939203 10 7.200334952320e+02 -3.803429436866e+03 1.301925497265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.833803 -18.788407 -14.032804 -13.990043 -10.056992 -9.971470 -9.935648 -9.930325 -9.927621 -9.898842 -9.896566 -9.896086 -9.893792 -9.893773 -9.893649 -9.889889 -1.037884 -0.959354 -0.893584 -0.842109 -0.755863 -0.721820 -0.708538 -0.665779 -0.657488 -0.627482 -0.579428 -0.564670 -0.545971 -0.523751 -0.494144 -0.484682 -0.465257 -0.456490 -0.434929 -0.421225 -0.418554 -0.409662 -0.389034 -0.385887 -0.377708 -0.375165 -0.363176 -0.360500 -0.354955 -0.329560 -0.321552 -0.310907 -0.301876 -0.298724 -0.286266 -0.283802 -0.256069 -0.234641 -0.192281 -0.177424 -0.169679 -0.069326 -0.036942 -0.004707 0.016847 0.030398 0.062002 0.084022 0.095552 0.102881 0.109219 0.115299 0.124051 0.131614 0.132713 0.139652 0.151490 0.157595 0.161746 0.171270 0.178439 0.186325 0.196346 0.211352 0.215430 0.217757 0.236120 0.240295 0.241058 0.249147 0.272606 0.283129 0.286175 0.288533 0.296211 0.301797 0.316051 0.318153 0.325518 0.344001 0.348808 0.357697 0.360504 0.366568 0.370125 0.378762 0.388965 0.393079 0.404597 0.408706 0.416479 0.425394 0.427358 0.438808 0.450064 0.459960 0.468853 0.488536 0.508544 0.508702 0.524370 0.529918 0.552606 0.569973 0.574266 0.582202 0.597947 0.604516 0.625752 0.627286 0.636456 0.649715 0.656404 0.683185 0.703576 0.728772 0.739328 0.779328 0.795282 0.814741 0.820190 0.832862 0.861224 0.867038 0.902684 0.918030 0.938086 0.945091 0.963273 0.978706 0.984119 1.016691 1.034360 1.065606 1.100065 1.108068 1.126452 1.142226 1.153695 1.170439 1.195128 1.206191 1.226720 1.264537 1.304367 1.309729 1.415016 1.467283 1.496727 1.531433 1.577475 1.678948 22.310733 22.427868 22.512126 22.559412 22.586434 22.595240 22.621276 22.674441 22.680847 22.698770 22.772483 22.828217 31.503623 31.533142 41.431684 41.509447 29.116259 29.116954 22.044666 22.048796 15.956736 15.957372 15.953928 15.953872 15.959569 15.955283 15.956926 15.952635 15.955090 15.956559 15.953518 15.956421 2.513139 2.852470 1.797166 1.765469 1.547671 1.553421 1.680954 1.587474 1.685664 1.710763 1.676338 1.554975 1.603812 1.557544 1.497617 1.323507 1.533857 1.369525 2.042690 1.583441 1.292775 1.485515 1.457901 1.582628 1.293731 1.504528 1.377222 1.645342 1.633464 1.263978 1.485630 1.334253 1.547869 2.260801 1.288253 1.416355 2.358247 1.175743 1.335925 1.600701 1.443808 2.297855 1.470436 1.564568 1.611946 1.547769 1.510080 1.395868 1.388128 1.294802 1.496177 1.597166 1.648848 1.548014 1.816774 1.204836 1.291106 1.214490 1.333409 1.723312 1.690523 1.112315 1.557856 1.489254 1.588371 1.438571 1.650254 1.315895 1.321216 1.489979 1.573358 2.216184 1.429581 1.372096 1.409620 1.480061 1.896472 1.547596 1.311292 1.430707 1.657060 2.376725 1.673976 1.982591 2.115683 1.733278 1.774995 1.572216 1.747831 1.846726 1.826711 1.828268 1.890841 2.333152 2.325981 1.937559 2.809232 2.524445 1.606361 2.893766 1.903926 2.246056 1.930072 2.237912 2.016008 2.168863 2.229536 2.469928 2.404328 2.291940 2.643141 2.201457 2.119653 2.493972 2.860342 2.815902 3.116781 2.345351 2.695936 2.446252 2.432875 2.501069 2.742362 2.841673 2.968556 2.945963 2.954972 3.063161 2.959627 2.966904 2.936227 2.850818 2.809343 2.716448 2.762197 2.701512 2.895246 2.768350 2.650134 2.904120 2.758088 2.617424 2.891110 3.128824 3.021471 2.903227 3.002881 2.899852 3.778851 3.795038 4.553342 5.168199 57.409833 57.402491 57.409186 57.404898 57.405776 57.409980 57.397671 57.396968 57.386893 57.400486 57.389012 57.387863 80.072992 80.072129 105.854394 105.842208 7.200334952320D+02 PT2474.500S 2017-07-20T00:43:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.410009 -0.166699 -0.295944 -0.448447 0.145075 0.171091 -0.273878 -0.480499 -0.461750 0.179283 0.201024 -0.431040 0.120866 -0.386950 -0.257766 -0.223652 0.261853 0.209102 0.237496 0.195113 0.228901 0.266663 0.314552 0.236161 0.234222 0.225756 0.226493 0.382983 0.00000 -9.97147 -9.93565 -9.93032 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85942 0.94974 0.89184 1.20552 0.99503 1.25032 0.44628 0.22361 0.49647 1.13255 0.85913 0.97991 0.85113 1.04681 1.29923 1.02616 0.24062 0.45106 0.32763 1.15923 0.83117 0.82017 0.76370 0.96321 0.88189 1.23124 0.16493 0.08451 0.46196 1.15911 0.83112 0.82267 0.75191 0.97335 0.99977 1.15318 0.13366 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0.51159 0.28230 0.51110 0.25812 0.51285 0.29202 0.51617 0.26293 0.49883 0.20390 0.48414 0.18043 0.51628 0.25254 0.51548 0.25458 0.51649 0.26558 0.51632 0.26476 0.46895 0.13947 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 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 H H -0.450571 -0.214241 -0.362022 -0.474531 0.144479 0.191341 -0.228560 -0.466473 -0.431518 0.157780 0.212123 -0.418820 0.172332 -0.369969 -0.254775 -0.222387 0.240649 0.206109 0.230779 0.195128 0.220898 0.297269 0.335432 0.231184 0.229942 0.217924 0.218922 0.391577 0.00000 -4.72066071e-01 -4.91155442e-01 6.51171947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1999 -1.2484 1.6551 2.3953 -95.0912 -73.9826 -97.9572 1.9391 -6.9067 -0.2709 -6.0808 15.0277 -8.9469 1.9391 -6.9067 -0.2709 56.9987 -37.6570 -10.9775 -22.2884 -5.3114 14.5893 -5.8476 -2.1670 -7.4898 -6.9620 -3576.8878 -1105.0279 -183.3812 -21.4600 -105.9791 93.8743 9.5310 14.2325 7.2390 -658.6946 -681.4825 -255.7968 -11.1219 21.8251 12.8749 0 -723.5139392 3.342E-9 4.874E-5 -4.5209498,11.1727345,-6.6517846,1.4416818,-5.1349387,-0.2014178 C01 [X(C12H12N2O2)] -0.4720661 -0.4911554 0.6511719 @ 0.000144228 -0.000110023 0.000052717 0.000096831 -0.000013562 0.000017900 -0.000021976 0.000138121 -0.000037283 -0.000103118 -0.000007397 -0.000024391 0.000011210 0.000019083 -0.000035091 -0.000057428 -0.000037028 0.000014939 0.000096589 -0.000044987 0.000035214 -0.000034811 -0.000013571 -0.000017479 0.000008996 -0.000046332 -0.000030880 -0.000032881 0.000051751 0.000055815 0.000051801 -0.000046052 0.000004660 0.000022171 -0.000004246 0.000012868 -0.000221337 0.000163661 -0.000057539 0.000000411 -0.000000972 -0.000017683 -0.000011372 0.000009731 0.000001483 0.000001537 -0.000021109 0.000012367 0.000015232 0.000013982 -0.000002162 0.000007286 0.000007094 0.000007424 0.000010237 0.000009151 -0.000004583 0.000001747 0.000000249 0.000012842 0.000000400 0.000014126 -0.000001507 0.000013245 -0.000039541 0.000010702 0.000021089 -0.000024785 -0.000005863 0.000001704 -0.000000673 0.000003195 -0.000007440 -0.000006356 0.000007746 0.000002770 -0.000002378 -0.000000560 -0.000000765 -0.000004874 0.000005672 -0.000016357 -0.000003064 -0.000020522 204.1405999999999 AuxInfo=1/0/N:15,16,12,14,8,9,10,5,11,6,7,13,3,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:28OO1NNC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s5;s3s8;s5;s4s10;s10;s1s2s7;s11;s12;s14s15;s7;s8;s8;s9;s9;s3;s4;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000145879 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,12,14,8,9,10,5,11,6,7,13,3,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:28OO1NNC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s5;s3s8;s5;s4s10;s10;s1s2s7;s11;s12;s14s15;s7;s8;s8;s9;s9;s3;s4;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2191.inp" -scrdir="/scratch/" chk=000145879-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 000145879 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 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000049 0.006607 0.002102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.392815e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.9565107674 184 432 184 57 57 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 28 28 28 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,14,8,9,10,5,11,6,7,13,3,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:28OO1NNC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s5;s3s8;s5;s4s10;s10;s1s2s7;s11;s12;s14s15;s7;s8;s8;s9;s9;s3;s4;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321643 0.000000 3.687969 2.796621 0.000000 2.814401 4.364129 3.755562 0.000000 4.266782 4.731667 2.781627 2.290907 0.000000 2.906626 3.673478 2.410447 1.401749 1.393205 0.000000 2.434232 2.479978 1.466000 2.593137 2.568531 1.513328 0.000000 5.207214 5.024496 2.480320 3.729839 1.509143 2.543937 3.051861 0.000000 4.898238 4.271545 1.476058 4.184459 2.492236 2.807407 2.487166 1.551470 0.000000 4.897485 5.828740 4.202234 2.292455 1.450205 2.281193 3.747127 2.692174 3.897476 0.000000 4.165365 5.621694 4.637283 1.399802 2.328481 2.275814 3.739827 3.815009 4.711308 1.444031 0.000000 6.288132 7.181699 5.399164 3.626828 2.641154 3.687171 5.118790 3.425423 4.846562 1.420104 2.467523 0.000000 1.408091 1.244825 2.444799 3.164069 3.796573 2.581004 1.532801 4.368259 3.807527 4.790858 4.470647 6.185448 0.000000 5.096436 6.808330 6.041335 2.551734 3.679927 3.661687 5.080436 5.119340 6.101808 2.500416 1.411708 2.885105 5.653629 0.000000 6.925111 8.130859 6.625359 4.180987 3.853216 4.646188 6.147253 4.808740 6.185332 2.437187 2.802262 1.408839 7.072282 2.471869 0.000000 6.421924 7.969852 6.893787 3.767201 4.253322 4.635805 6.131229 5.502587 6.712164 2.833812 2.413115 2.469257 6.848115 1.410464 1.426835 0.000000 2.708695 3.022192 2.174038 2.946595 3.181543 2.142940 1.129505 3.661808 2.899577 4.250718 4.125470 5.604502 2.102538 5.387953 6.570932 6.480790 0.000000 6.158265 6.071515 3.427012 4.401299 2.171153 3.367852 3.971747 1.107777 2.187786 2.953861 4.240379 3.301718 5.378786 5.416519 4.688646 5.576776 4.386277 0.000000 5.585192 5.162813 2.842982 4.287572 2.161720 3.153815 3.613247 1.107810 2.182966 3.150545 4.304916 3.702465 4.683273 5.546010 5.067139 5.839555 4.424801 1.784849 0.000000 5.162213 4.781848 2.164265 4.340349 2.868272 3.089991 2.761479 2.183550 1.118327 4.139977 4.870692 5.067890 4.199969 6.213562 6.347689 6.832835 2.726976 2.419906 3.082531 0.000000 5.761446 4.753230 2.098425 5.245224 3.443081 3.855296 3.405665 2.193439 1.104207 4.808569 5.730641 5.609218 4.542789 7.111013 6.993954 7.639394 3.823891 2.611958 2.431268 1.793796 0.000000 3.977239 2.525401 1.023442 4.611106 3.805050 3.336184 2.099081 3.386351 2.139380 5.222915 5.596594 6.419205 2.604106 6.989089 7.647386 7.890301 2.573003 4.267329 3.638737 2.691969 2.354571 0.000000 2.209376 4.184841 4.220994 1.019212 3.256786 2.138919 2.875489 4.633820 4.891871 3.282422 2.175192 4.566662 2.991938 2.947568 4.959489 4.309939 3.096157 5.361634 5.158926 5.019792 5.941046 4.936876 0.000000 7.012552 7.620982 5.554804 4.483706 2.984944 4.256011 5.553006 3.267945 4.769955 2.191275 3.469563 1.096048 6.719240 3.981098 2.179693 3.462801 6.067414 2.886618 3.415929 5.026433 5.357490 6.544006 5.469017 0.000000 5.025094 6.987473 6.612359 2.895611 4.520317 4.212403 5.485408 6.009247 6.846604 3.498517 2.194489 3.980934 5.831942 1.095845 3.467473 2.185299 5.705599 6.382636 6.453121 6.923751 7.890148 7.496572 2.910006 5.076906 0.000000 8.013910 9.166100 7.558369 5.275919 4.788368 5.688941 7.176101 5.563468 7.003489 3.433053 3.897870 2.172246 8.132274 3.452957 1.095851 2.181587 7.602224 5.295377 5.741954 7.160468 7.731143 8.579717 6.050966 2.508283 4.358077 0.000000 7.242135 8.913741 7.966198 4.697788 5.347515 5.672973 7.150765 6.592633 7.805391 3.929477 3.411258 3.452134 7.787858 2.170389 2.183911 1.095880 7.464224 6.632407 6.906801 7.902318 8.733979 8.955081 5.105354 4.354812 2.511372 2.497468 0.000000 0.995242 2.398777 4.409121 3.718096 5.193890 3.862354 3.298826 6.085461 5.722105 5.801564 5.017528 7.169072 1.974194 5.837327 7.752353 7.178036 3.564277 7.073996 6.372042 6.034940 6.506654 4.537398 3.014144 7.903558 5.651099 8.833890 7.937761 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,14,8,9,10,5,11,6,7,13,3,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:28OO1NNC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s3s6;s5;s3s8;s5;s4s10;s10;s1s2s7;s11;s12;s14s15;s7;s8;s8;s9;s9;s3;s4;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0219690 0.3661004 0.2780111 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= 7260 NPrTT= 37500 LenC2= 6681 LenP2D= 22700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.211847885587 -723.129326391358 0.082521494228 -723.385886542185 -0.256560150827 -723.402761155302 -0.016874613117 -723.509073270758 -0.106312115456 -723.512960872339 -0.003887601581 -723.513879106829 -0.000918234490 -723.514041888315 -0.000162781487 -723.514047005527 -0.000005117211 -723.513944260352 0.000102745175 -723.513944222788 0.000000037564 -723.513944553251 -0.000000330463 -723.513944647959 -0.000000094708 -723.513944667590 -0.000000019632 -723.513944670947 -0.000000003356 -723.513944670997 -0.000000000050 -723.513944671023 -0.000000000026 -723.513944671014 0.000000000010 -723.513944671 18 7.200334634269e+02 -3.803429385458e+03 1.301925466592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 4.31D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.27D+02 2.54D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 6.29D-01 6.86D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 2.54D-04 1.49D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 4.27D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 4.26D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.39D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.964 -5.622 154.473 -3.441 -6.820 78.091 382.514 -1.683 301.578 -6.553 -29.546 135.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.800S 2017-07-21T10:59:21.000+02:00 -18.83380 -18.78841 -14.03281 -13.99004 -10.05699 -9.97147 -9.93565 -9.93033 -9.92762 -9.89884 -9.89657 -9.89609 -9.89379 -9.89377 -9.89365 -9.88989 -1.03788 -0.95935 -0.89359 -0.84211 -0.75586 -0.72182 -0.70854 -0.66578 -0.65749 -0.62748 -0.57943 -0.56467 -0.54597 -0.52375 -0.49414 -0.48468 -0.46526 -0.45649 -0.43493 -0.42123 -0.41855 -0.40966 -0.38903 -0.38589 -0.37771 -0.37517 -0.36318 -0.36050 -0.35496 -0.32956 -0.32155 -0.31091 -0.30188 -0.29872 -0.28627 -0.28380 -0.25607 -0.23464 -0.19228 -0.17742 -0.16968 -0.06933 -0.03694 -0.00471 0.01685 0.03040 0.06200 0.08402 0.09555 0.10288 0.10922 0.11530 0.12405 0.13161 0.13271 0.13965 0.15149 0.15760 0.16175 0.17127 0.17844 0.18633 0.19635 0.21135 0.21543 0.21776 0.23612 0.24030 0.24106 0.24915 0.27260 0.28313 0.28617 0.28852 0.29621 0.30180 0.31605 0.31815 0.32552 0.34400 0.34881 0.35770 0.36051 0.36656 0.37013 0.37876 0.38897 0.39308 0.40458 0.40871 0.41648 0.42539 0.42736 0.43881 0.45006 0.45996 0.46885 0.48854 0.50854 0.50870 0.52436 0.52992 0.55260 0.56997 0.57427 0.58220 0.59795 0.60451 0.62575 0.62729 0.63646 0.64972 0.65641 0.68318 0.70358 0.72877 0.73933 0.77933 0.79528 0.81474 0.82019 0.83286 0.86122 0.86704 0.90268 0.91803 0.93809 0.94509 0.96327 0.97870 0.98412 1.01669 1.03436 1.06561 1.10007 1.10807 1.12645 1.14222 1.15369 1.17044 1.19513 1.20619 1.22672 1.26453 1.30437 1.30973 1.41502 1.46728 1.49672 1.53143 1.57748 1.67895 22.31073 22.42787 22.51213 22.55941 22.58643 22.59524 22.62128 22.67444 22.68085 22.69877 22.77248 22.82822 31.50362 31.53314 41.43168 41.50945 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 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 H H -0.450572 -0.214243 -0.362022 -0.474528 0.144478 0.191316 -0.228562 -0.466464 -0.431511 0.157774 0.212111 -0.418808 0.172343 -0.369955 -0.254781 -0.222382 0.240654 0.206107 0.230776 0.195126 0.220896 0.297269 0.335431 0.231185 0.229940 0.217926 0.218920 0.391577 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 O O N N C C C C C C C C C C C C -0.058996 -0.214243 -0.064753 -0.139097 0.144478 0.191316 0.012092 -0.029582 -0.015489 0.157774 0.212111 -0.187623 0.172343 -0.140015 -0.036855 -0.003462 0.00000 -4.78417808e-01 -4.93755556e-01 6.44511988e-01 2.08964243e+02 -5.62153893e+00 1.54473187e+02 -3.44067439e+00 -6.82032272e+00 7.80905688e+01 -7.3420 -3.7822 -0.0010 -0.0004 -0.0004 8.6257 47.5068 64.8864 85.7459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5005 64.8799 85.7452 137.2028 154.9295 217.7776 228.3773 274.9756 313.2531 324.8725 333.7778 419.9450 423.0234 446.5976 466.0294 508.6551 550.8514 569.6153 576.1274 592.3457 600.4240 615.1760 649.2741 654.9185 721.9560 747.8452 758.8557 775.0426 837.5923 848.9125 861.7143 885.7004 920.3371 927.8148 967.8017 988.3586 1010.9949 1012.7120 1058.1265 1067.5622 1111.7770 1151.1309 1168.7709 1176.4957 1190.2759 1218.2265 1225.2233 1237.9112 1247.9704 1266.5059 1304.8293 1310.2259 1324.8011 1353.2340 1372.5307 1406.7397 1438.9203 1446.6259 1455.6265 1469.4882 1475.3732 1481.7312 1579.2301 1596.3044 1632.7646 1676.0391 2742.8141 2872.2434 2974.2701 3025.8773 3053.9211 3121.4668 3129.2255 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