Gaussian 09 GINC-KIMIK2079 CBGUSER 000266981 EM64L-G09RevD.01 3-Mar-2018 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 180.11919999999992 0 1 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18534.inp" -scrdir="/scratch/" chk=000266981.chk nprocshared=4 mem=3GB #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 000266981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 10 10 11 11 11 12 12 13 13 14 6 24 9 6 8 10 8 9 6 7 9 11 15 16 12 13 17 18 19 20 14 21 14 22 23 1.3679 1.023 1.2089 1.4237 1.4572 1.4155 1.3061 1.4339 1.3603 1.4984 1.4882 1.5273 1.1193 1.1108 1.4565 1.3592 1.0982 1.0976 1.0988 1.103 1.3548 1.0955 1.4417 1.0892 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 6 6 7 1 1 3 5 5 5 11 11 15 3 3 4 2 2 4 3 3 13 7 7 7 18 18 19 8 8 14 10 10 14 12 12 13 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 24 8 10 10 9 7 9 9 3 5 5 11 15 16 15 16 16 4 12 12 4 5 5 13 17 17 18 19 20 19 20 20 14 21 21 14 22 22 13 23 23 110.6134 116.8527 121.5569 121.5894 123.831 123.657 119.6762 116.6535 110.7255 126.737 122.5374 113.8495 108.567 109.4791 109.1137 110.5368 104.8897 121.4122 115.3225 123.2651 120.0207 124.2961 115.683 120.0058 116.2598 123.7344 110.9716 111.1728 112.5263 107.0729 107.1433 107.6947 121.8525 115.186 122.9615 120.5391 120.7825 118.6784 120.6906 121.299 118.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 8 8 10 10 6 6 10 10 6 6 8 8 9 9 8 8 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 15 15 15 16 16 16 3 3 4 4 3 3 17 17 8 8 21 21 10 10 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 1 5 1 5 4 12 4 12 13 17 13 17 3 12 2 5 1 3 1 3 11 15 16 11 15 16 2 4 2 4 18 19 20 18 19 20 18 19 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 170.2739 -9.8048 -179.784 0.2908 0.5803 -179.3449 0.4518 -179.6798 -179.9126 -0.0442 179.7033 -0.2761 0.0848 -179.8946 -0.533 179.6093 -179.925 -0.0879 -2.1931 177.7195 179.1797 -0.9076 52.1309 173.8776 -72.1477 -129.2037 -7.457 106.5177 -179.3664 0.8044 1.9122 -177.917 175.8501 56.7959 -64.1023 54.4067 -64.6475 174.4542 -60.4424 -179.4967 59.6051 -0.0005 179.9666 179.8652 -0.1678 -0.0783 179.9563 179.8994 -0.0659 0.006 179.9786 -179.9585 0.0141 0.0341 -179.9394 -179.9999 0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5109 LenP2D= 17766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00305 0.00732 0.01262 0.01415 0.01537 0.01646 0.01765 0.01821 0.02076 0.02079 0.02114 0.02134 0.02231 0.02318 0.02685 0.04332 0.05454 0.05620 0.05762 0.05956 0.09369 0.12989 0.15182 0.15826 0.15984 0.16000 0.16002 0.16100 0.16299 0.16606 0.20515 0.22009 0.22546 0.22665 0.24055 0.24635 0.24972 0.25073 0.25854 0.27416 0.30357 0.31801 0.32597 0.33302 0.33503 0.33898 0.33947 0.34138 0.34186 0.34528 0.34597 0.34831 0.35043 0.36250 0.37532 0.38896 0.41876 0.43828 0.46094 0.51120 0.51796 0.52668 0.55891 0.61322 0.87940 RFO step: Lambda=-9.94632711D-09. 1 2 0.00125924 0.00000091 0.00000067 0.00000004 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 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 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 2.63681 1.86991 2.40158 2.66580 2.73442 2.64641 2.51666 2.67339 2.59976 2.86152 2.81537 2.93536 2.08799 2.10226 2.73074 2.60817 2.05956 2.08782 2.08389 2.08928 2.61807 2.06392 2.71894 2.06409 2.06823 1.91529 2.03504 2.11732 2.13082 2.11134 2.14294 2.08781 2.05178 1.95758 2.19746 2.12814 1.95729 1.86907 1.95902 1.88956 1.92350 1.86067 2.15680 2.01485 2.11153 2.12800 2.10810 2.04708 2.10667 2.01329 2.16323 1.93066 1.90869 1.95243 1.88734 1.89103 1.89215 2.13141 2.00988 2.14190 2.08756 2.07857 2.11705 2.09505 2.09695 2.09119 -3.11997 0.02569 -3.13277 0.00494 0.00691 -3.13856 0.00077 -3.14039 -3.13889 0.00313 3.14033 -0.00116 -0.00328 3.13842 0.00492 -3.13713 3.12363 -0.01500 0.02003 -3.11713 3.12167 -0.01548 1.69234 -2.52043 -0.48420 -1.41008 0.66034 2.69657 -3.11841 0.02024 -0.01471 3.12395 3.10773 1.03088 -1.06553 1.04944 -1.02740 -3.12381 -0.97942 -3.05626 1.13051 -0.00102 3.14080 3.14099 -0.00037 0.00114 -3.14104 -3.14056 0.00045 -0.00094 3.14136 3.14040 -0.00048 0.00094 -3.14136 -3.14005 0.00083 0.00000 -0.00001 0.00004 -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 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00013 0.00001 -0.00015 -0.00002 0.00006 -0.00004 -0.00010 0.00008 0.00012 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00009 0.00003 0.00005 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00008 0.00010 0.00008 0.00007 0.00005 -0.00008 -0.00009 -0.00005 -0.00006 0.00007 0.00005 0.00004 0.00002 0.00000 0.00001 0.00004 0.00008 0.00006 0.00009 -0.00003 0.00000 0.00206 0.00200 0.00208 0.00215 0.00209 0.00217 -0.00003 -0.00007 -0.00012 -0.00016 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00016 0.00017 0.00016 0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00009 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00007 -0.00005 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00006 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00047 -0.00047 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00006 0.00000 0.00005 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 -0.00001 -0.00001 -0.00006 -0.00003 -0.00004 0.00004 0.00004 0.00017 0.00014 0.00014 0.00010 0.00007 0.00006 -0.00002 0.00002 0.00005 0.00009 -0.00006 -0.00011 -0.00014 -0.00002 -0.00007 -0.00010 -0.00003 -0.00007 -0.00010 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00022 -0.00001 -0.00021 -0.00002 0.00004 -0.00003 -0.00003 0.00003 0.00011 -0.00008 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00007 -0.00009 0.00008 0.00001 0.00012 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00041 -0.00039 0.00005 0.00003 0.00003 0.00001 -0.00007 -0.00004 -0.00005 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00004 0.00001 0.00002 0.00002 0.00003 0.00005 0.00001 0.00003 0.00224 0.00214 0.00222 0.00225 0.00216 0.00223 -0.00006 -0.00006 -0.00007 -0.00007 0.00004 0.00000 -0.00004 0.00007 0.00003 -0.00001 0.00013 0.00009 0.00006 0.00002 0.00002 0.00005 0.00005 0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 2.63681 1.86990 2.40164 2.66581 2.73440 2.64642 2.51669 2.67339 2.59975 2.86152 2.81537 2.93533 2.08799 2.10227 2.73074 2.60818 2.05956 2.08783 2.08387 2.08926 2.61807 2.06392 2.71893 2.06409 2.06823 1.91527 2.03507 2.11730 2.13081 2.11128 2.14316 2.08780 2.05157 1.95756 2.19751 2.12811 1.95726 1.86910 1.95913 1.88948 1.92347 1.86067 2.15682 2.01485 2.11151 2.12800 2.10804 2.04714 2.10668 2.01328 2.16323 1.93062 1.90862 1.95234 1.88742 1.89103 1.89227 2.13142 2.00987 2.14190 2.08756 2.07855 2.11707 2.09504 2.09694 2.09121 -3.12038 0.02530 -3.13273 0.00497 0.00693 -3.13856 0.00070 -3.14042 -3.13894 0.00312 3.14035 -0.00112 -0.00328 3.13843 0.00496 -3.13712 3.12365 -0.01498 0.02006 -3.11707 3.12169 -0.01545 1.69458 -2.51828 -0.48198 -1.40783 0.66250 2.69880 -3.11847 0.02019 -0.01478 3.12388 3.10776 1.03088 -1.06557 1.04951 -1.02737 -3.12382 -0.97929 -3.05616 1.13057 -0.00101 3.14082 3.14104 -0.00031 0.00116 -3.14100 -3.14056 0.00047 -0.00094 3.14137 3.14039 -0.00047 0.00092 -3.14140 -3.14009 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.005013 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.791729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 10 10 11 11 11 12 12 13 13 14 6 24 9 6 8 10 8 9 6 7 9 11 15 16 12 13 17 18 19 20 14 21 14 22 23 1.3953 0.9895 1.2709 1.4107 1.447 1.4004 1.3318 1.4147 1.3757 1.5143 1.4898 1.5533 1.1049 1.1125 1.445 1.3802 1.0899 1.1048 1.1027 1.1056 1.3854 1.0922 1.4388 1.0923 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 6 6 7 1 1 3 5 5 5 11 11 15 3 3 4 2 2 4 3 3 13 7 7 7 18 18 19 8 8 14 10 10 14 12 12 13 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 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0.0|-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 24 24 8 8 10 10 6 6 10 10 6 6 8 8 9 9 8 8 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 15 15 15 16 16 16 3 3 4 4 3 3 17 17 8 8 21 21 10 10 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 1 5 1 5 4 12 4 12 13 17 13 17 3 12 2 5 1 3 1 3 11 15 16 11 15 16 2 4 2 4 18 19 20 18 19 20 18 19 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 -178.7611 1.4717 -179.4947 0.2831 0.3957 -179.8265 0.0443 -179.9308 -179.8453 0.1796 179.9279 -0.0664 -0.1877 179.818 0.2819 -179.7443 178.9706 -0.8592 1.1477 -178.5982 178.8587 -0.8872 96.964 -144.4098 -27.7424 -80.7916 37.8347 154.5021 -178.672 1.1599 -0.8427 178.9892 178.0596 59.0653 -61.0503 60.1287 -58.8655 -178.9812 -56.1164 -175.1106 64.7737 -0.0587 179.9547 179.9655 -0.0211 0.0654 -179.9682 -179.9408 0.0256 -0.054 179.9867 179.9315 -0.0278 0.0539 -179.9867 -179.9118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812369 0.000000 2.297091 4.072334 0.000000 4.141121 2.291747 2.411083 0.000000 2.438765 2.388216 2.441483 2.473999 0.000000 1.367895 3.582827 1.423748 2.785396 1.360308 0.000000 3.013082 2.862146 3.837844 3.828976 1.498426 2.520927 0.000000 3.638409 3.492061 1.457186 1.306134 2.817775 2.454525 4.313037 0.000000 3.769241 1.208875 2.864449 1.433940 1.488209 2.463692 2.541800 2.418191 0.000000 2.649675 5.487382 1.415508 3.698054 3.731519 2.477931 4.998139 2.507590 4.279844 0.000000 3.063261 4.076486 4.450953 4.883343 2.535476 3.086701 1.527307 5.177925 3.717177 5.384347 0.000000 4.757218 4.723492 2.461786 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159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13226 0.85947 0.94304 0.89967 1.12164 1.04611 1.30162 0.34641 0.27322 0.51409 1.13242 0.85925 0.97148 0.83213 1.20740 1.19347 1.01594 0.31524 0.30665 0.35496 1.15922 0.83098 0.83069 0.73933 0.97382 0.99537 1.10770 0.11458 0.11349 0.40871 1.15966 0.83034 0.87936 0.73217 0.93429 1.13627 0.88823 -0.12703 0.28163 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6.9153 -64.3635 -91.1092 -83.6320 -12.1747 1.0219 1.7846 15.3381 -11.4076 -3.9305 -12.1747 1.0219 1.7846 32.1426 53.8250 -3.7765 23.9178 29.4527 -11.5897 -8.2403 1.5699 -11.6405 -5.8286 -2178.6696 -1066.9983 -153.4709 -26.6625 23.2388 -33.1998 83.5492 37.1455 74.3772 -563.5761 -467.2718 -202.5058 25.0116 20.7477 14.3194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863537 0.000000 2.328515 4.130726 0.000000 4.206486 2.349035 2.449252 0.000000 2.468019 2.402667 2.436323 2.480646 0.000000 1.395340 3.631383 1.410681 2.819224 1.375731 0.000000 3.017376 2.851940 3.841267 3.849396 1.514250 2.537998 0.000000 3.656440 3.551721 1.446994 1.331761 2.789101 2.431405 4.301315 0.000000 3.803812 1.270862 2.860028 1.414698 1.489830 2.477583 2.569046 2.390404 0.000000 2.666584 5.530920 1.400422 3.720442 3.715278 2.450443 4.988068 2.491558 4.260184 0.000000 3.806683 3.359333 4.666655 4.560621 2.545384 3.450108 1.553323 5.069538 3.314359 5.762047 0.000000 4.772418 4.766071 2.445105 2.417239 4.232102 3.724601 5.745290 1.445047 3.724522 2.814206 6.467007 0.000000 4.046473 6.332751 2.416580 4.205748 4.852824 3.711754 6.229378 2.874057 5.089107 1.380182 6.974988 2.446454 0.000000 4.936088 6.004801 2.806486 3.685207 5.062700 4.216816 6.552918 2.477195 4.867583 2.436659 7.282831 1.385421 1.438799 0.000000 3.956613 2.514671 4.510683 4.027968 2.120649 3.334080 1.104915 4.723033 2.654886 5.743454 2.170112 6.148191 6.912383 7.086669 0.000000 2.705363 3.888043 4.128077 4.643837 2.192235 2.733788 1.112469 4.870941 3.485476 5.062599 2.200968 6.281895 6.387963 6.917933 1.777946 0.000000 2.220822 6.090606 2.110945 4.558465 3.982855 2.609571 5.016848 3.440215 4.841942 1.089875 5.761811 3.901844 2.184628 3.454309 5.868758 4.870835 0.000000 4.576064 4.118525 5.690424 5.580261 3.500202 4.403680 2.200484 6.132824 4.266169 6.747161 1.104827 7.544901 8.001164 8.356355 2.515427 2.523667 6.654729 0.000000 4.503612 2.811111 4.862247 4.243060 2.783484 3.852271 2.182783 4.960272 3.034059 6.065534 1.102746 6.299545 7.152864 7.254295 2.487052 3.105053 6.243182 1.787509 0.000000 3.451810 4.085821 4.487178 4.811897 2.838563 3.335484 2.216842 5.076214 3.774131 5.399961 1.105600 6.399885 6.617289 7.057170 3.106281 2.597930 5.294970 1.792209 1.791251 0.000000 5.733867 4.841033 3.416720 2.599408 4.836392 4.575376 6.317405 2.150088 4.012497 3.905514 6.989460 1.092180 3.457350 2.179018 6.583754 6.970024 4.992044 8.058053 6.669362 7.020545 0.000000 4.662172 7.405672 3.399560 5.297971 5.813529 4.584897 7.122787 3.966246 6.153365 2.136347 7.846680 3.440466 1.092272 2.212697 7.853712 7.175245 2.520348 8.844374 8.091946 7.404661 4.374758 0.000000 5.998785 6.916451 3.900881 4.569072 6.133119 5.311271 7.631350 3.466779 5.838139 3.423771 8.339338 2.154119 2.198623 1.094462 8.136340 8.009633 4.365366 9.420611 8.262490 8.103386 2.525607 2.550467 0.000000 0.989513 4.893743 3.181576 4.707735 2.543041 1.964358 2.547037 4.386707 4.017351 3.653694 3.289652 5.613203 5.033859 5.882592 3.507018 1.969982 3.172182 3.883938 4.159636 2.991288 6.518051 5.643625 6.956103 0.000000 1.3301614 0.5281475 0.3933645 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5100 LenP2D= 17740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.822553102500 -645.775032778526 0.047520323973 -645.667192089830 0.107840688696 -643.781233369872 1.885958719958 -643.781259156722 -0.000025786851 -641.968160628158 1.813098528565 -644.489484485429 -2.521323857271 -643.776321903001 0.713162582428 -646.126601375219 -2.350279472219 -646.103211848066 0.023389527154 -646.152824433998 -0.049612585933 -646.165907725834 -0.013083291836 -646.166928740494 -0.001021014659 -646.167417832958 -0.000489092465 -646.167450263485 -0.000032430527 -646.167471587899 -0.000021324413 -646.167476060219 -0.000004472320 -646.167477490405 -0.000001430186 -646.167477587244 -0.000000096840 -646.167477603121 -0.000000015877 -646.167477604250 -0.000000001129 -646.167477604551 -0.000000000301 -646.167477604586 -0.000000000035 -646.167477604578 0.000000000008 -646.167477605 24 6.435732572041e+02 -3.237957724492e+03 1.082769161344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62135440e-01 2.59229003e+00 -4.93735266e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023843500 0.025956479 -0.001362822 -0.062496175 -0.054631427 0.011007200 0.003212003 0.003830575 -0.000745911 -0.007811062 -0.017188669 0.002110954 -0.005253620 -0.018237916 0.003754657 0.025360901 -0.005859381 -0.002693112 -0.011013711 -0.004355792 0.008240348 0.004773616 0.017899024 -0.002141087 0.068782118 0.049288925 -0.010727136 -0.023236413 0.004977103 0.001348122 -0.008059372 -0.000719726 -0.004685399 -0.022567927 -0.020368265 0.004209762 0.018626362 -0.005663651 -0.001065456 0.018124969 0.018029047 -0.003458602 0.008406861 0.005497889 -0.001008828 -0.000791420 0.001300813 -0.000619488 -0.000357276 -0.006075929 0.000627721 -0.003564483 0.002999367 0.001431819 0.002621356 -0.000452065 -0.003001336 -0.005352510 0.006678860 -0.004421123 -0.001209973 0.001754813 -0.000078831 -0.000627635 0.004131000 -0.000302320 0.001127774 -0.002307075 0.000106702 0.025149116 -0.006484000 0.003474165 0.068782118 0.017144835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.181951887817 -646.182031137778 -0.000079249961 -646.182031062589 0.000000075189 -646.182007742795 0.000023319794 -646.182007465108 0.000000277687 -646.182007946199 -0.000000481091 -646.182007973715 -0.000000027515 -646.182008008566 -0.000000034852 -646.182008009133 -0.000000000567 -646.182008009337 -0.000000000204 -646.182008009378 -0.000000000041 -646.182008009 11 6.431635238602e+02 -3.227581681656e+03 1.077799176332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.837046 -18.717365 -14.105177 -13.990532 -10.033516 -10.003574 -9.987617 -9.975428 -9.942290 -9.937856 -9.933645 -9.932780 -9.919758 -9.892385 -1.027159 -0.948691 -0.920883 -0.838217 -0.786127 -0.745710 -0.709140 -0.688341 -0.632139 -0.611562 -0.595811 -0.561455 -0.528546 -0.513855 -0.497913 -0.468891 -0.448692 -0.443928 -0.426736 -0.405938 -0.392336 -0.373954 -0.370319 -0.367648 -0.359045 -0.346962 -0.337141 -0.332753 -0.319532 -0.310065 -0.299018 -0.285397 -0.227722 -0.217207 -0.197503 -0.186656 -0.099923 -0.067290 -0.038033 -0.002548 0.031746 0.072876 0.080485 0.084041 0.096163 0.107047 0.113984 0.127993 0.129835 0.133987 0.143567 0.155558 0.175423 0.179708 0.182509 0.187339 0.196919 0.203017 0.218063 0.224502 0.239102 0.243134 0.251197 0.257226 0.266574 0.276386 0.290933 0.301611 0.312430 0.317276 0.329601 0.336220 0.341193 0.350303 0.351529 0.363047 0.371961 0.375474 0.389562 0.400378 0.404912 0.414807 0.426353 0.435594 0.461678 0.471315 0.497179 0.514195 0.528883 0.530399 0.546757 0.559155 0.581925 0.587715 0.601775 0.606590 0.632437 0.664900 0.675930 0.692822 0.735717 0.743041 0.783238 0.811393 0.835541 0.856548 0.864400 0.866679 0.901789 0.917277 0.935735 0.953350 0.956380 0.970017 1.012816 1.024711 1.038885 1.077581 1.086967 1.097409 1.104687 1.139368 1.147180 1.179463 1.214778 1.283648 1.339396 1.372268 1.429975 1.492690 1.691064 1.771376 22.274958 22.385385 22.455320 22.529949 22.550787 22.572736 22.623289 22.636310 22.705406 22.721188 31.448828 31.566854 41.479115 41.597926 29.116418 29.117348 22.044571 22.044346 15.956003 15.956548 15.956361 15.955480 15.955785 15.955045 15.953330 15.954209 15.957670 15.957665 2.473265 2.029979 2.484059 2.097584 1.636581 1.611460 1.790972 1.594549 1.623627 1.593737 1.860952 1.451601 1.704424 1.675246 1.552892 1.506051 1.301170 1.242521 1.328721 1.195192 1.102998 1.706930 1.928300 1.512004 1.422193 1.522045 1.660761 1.677294 1.436267 1.183025 1.503762 1.436530 1.603090 2.042815 1.863265 2.345121 1.559487 1.891981 1.865021 1.610016 1.840557 1.982597 1.822563 1.580598 2.081763 1.197910 1.270520 1.492323 1.504907 1.508830 1.420848 1.094697 1.553763 2.091434 1.334418 1.286731 1.406732 1.381071 1.298259 1.156337 1.429347 1.705419 1.780750 1.360255 1.321659 1.609210 1.851333 1.352833 1.683537 1.674145 1.559038 1.930344 1.653825 1.619711 1.982968 1.814012 2.183217 2.436881 1.787116 1.764215 2.171730 2.192617 2.413055 1.813170 1.609869 2.241484 2.447039 2.417940 1.975377 2.837707 2.919589 2.262493 1.873344 2.200453 2.199213 3.105460 2.212621 2.438553 1.956907 2.316020 2.353564 2.464293 2.143733 2.586859 2.840460 2.761117 2.845006 3.088903 2.870771 2.913749 2.871263 2.690322 2.738814 2.900811 2.824017 2.862928 2.919802 2.620036 2.811502 2.642971 2.668851 2.715520 2.644941 2.947490 2.915109 2.867581 3.049696 3.081415 3.378207 4.165516 5.071405 5.225306 57.404638 57.407210 57.404812 57.398663 57.396855 57.407646 57.398213 57.384003 57.387133 57.399674 80.074233 80.068384 105.845889 105.842188 6.431635238602D+02 PT2255.300S Sat Mar 3 05:48:51 2018 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.437524 -0.188928 -0.273898 -0.010624 0.011927 0.312382 -0.523968 0.102156 -0.080896 -0.116642 -0.679067 -0.277038 -0.247213 -0.166092 0.278739 0.231874 0.286982 0.246269 0.256386 0.171604 0.271508 0.234293 0.244811 0.352960 0.00000 -10.00357 -9.98762 -9.97543 -9.94229 -9.93786 -9.93364 -9.93278 -9.91976 -9.89238 -1.02716 -0.94869 -0.92088 -0.83822 -0.78613 -0.74571 -0.70914 -0.68834 -0.63214 -0.61156 -0.59581 -0.56146 -0.52855 -0.51386 -0.49791 -0.46889 -0.44869 -0.44393 -0.42674 -0.40594 -0.39234 -0.37395 -0.37032 -0.36765 -0.35904 -0.34696 -0.33714 -0.33275 -0.31953 -0.31006 -0.29902 -0.28540 -0.22772 -0.21721 -0.19750 -0.18666 -0.09992 -0.06729 -0.03803 -0.00255 0.03175 0.07288 0.08049 0.08404 0.09616 0.10705 0.11398 0.12799 0.12983 0.13399 0.14357 0.15556 0.17542 0.17971 0.18251 0.18734 0.19692 0.20302 0.21806 0.22450 0.23910 0.24313 0.25120 0.25723 0.26657 0.27639 0.29093 0.30161 0.31243 0.31728 0.32960 0.33622 0.34119 0.35030 0.35153 0.36305 0.37196 0.37547 0.38956 0.40038 0.40491 0.41481 0.42635 0.43559 0.46168 0.47132 0.49718 0.51420 0.52888 0.53040 0.54676 0.55916 0.58192 0.58771 0.60177 0.60659 0.63244 0.66490 0.67593 0.69282 0.73572 0.74304 0.78324 0.81139 0.83554 0.85655 0.86440 0.86668 0.90179 0.91728 0.93574 0.95335 0.95638 0.97002 1.01282 1.02471 1.03889 1.07758 1.08697 1.09741 1.10469 1.13937 1.14718 1.17946 1.21478 1.28365 1.33940 1.37227 1.42998 1.49269 1.69106 1.77138 22.27496 22.38539 22.45532 22.52995 22.55079 22.57274 22.62329 22.63631 22.70541 22.72119 31.44883 31.56685 41.47912 41.59793 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 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 -18.83705 -18.71736 -14.10518 -13.99053 -10.03352 -10.00357 -9.98762 -9.97543 -9.94229 -9.93786 -9.93364 -9.93278 -9.91976 -9.89238 -1.02716 -0.94869 -0.92088 -0.83822 -0.78613 -0.74571 -0.70914 -0.68834 -0.63214 -0.61156 -0.59581 -0.56146 -0.52855 -0.51386 -0.49791 -0.46889 -0.44869 -0.44393 -0.42674 -0.40594 -0.39234 -0.37395 -0.37032 -0.36765 -0.35904 -0.34696 -0.33714 -0.33275 -0.31953 -0.31006 -0.29902 -0.28540 -0.22772 -0.21721 -0.19750 -0.18666 -0.09992 -0.06729 -0.03803 -0.00255 0.03175 0.07288 0.08049 0.08404 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85947 0.94511 0.89775 1.12643 1.03084 1.30913 0.34424 0.28183 0.51841 1.13252 0.85917 0.97307 0.86420 1.14617 1.20641 1.01843 0.31225 0.35184 0.38090 1.15920 0.83100 0.83341 0.71686 0.98598 1.00087 1.10380 0.10221 0.10053 0.40139 1.15973 0.83026 0.88490 0.74889 0.92215 1.12342 0.89200 -0.14083 0.28209 0.29884 1.17432 0.81395 0.74359 0.43611 0.89801 0.90025 0.80888 -0.06903 -0.00342 0.24792 1.17436 0.81400 0.76824 0.25505 0.87963 0.78584 0.86834 0.02007 -0.02072 0.19609 1.17426 0.81423 0.72017 0.69306 0.86038 0.91999 0.89236 0.11154 0.17330 0.13433 1.17447 0.81408 0.78221 0.28773 0.95233 0.78617 0.80549 -0.03118 0.11226 0.20027 1.17449 0.81399 0.78602 0.29307 0.85970 0.88578 0.76060 0.08442 0.21579 0.19550 1.17437 0.81418 0.76462 0.46629 0.87296 0.92866 0.79051 -0.02279 0.12324 0.21453 1.17426 0.81439 0.72622 0.68397 0.90229 0.93850 0.85921 0.18774 0.24934 0.13670 1.17438 0.81408 0.75724 0.53780 0.89101 0.96363 0.76246 0.00637 0.15318 0.22238 1.17433 0.81419 0.74775 0.54749 0.92633 0.92013 0.78683 0.07660 0.00279 0.24375 1.17443 0.81415 0.75961 0.52445 0.95127 0.91023 0.73898 0.11781 -0.05335 0.23573 0.50469 0.22408 0.51588 0.32428 0.50777 0.20040 0.51079 0.26644 0.50719 0.22501 0.51126 0.28538 0.50821 0.21587 0.51183 0.25169 0.51348 0.23962 0.47259 0.14293 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.445468 -0.244956 -0.235230 -0.001450 0.049434 0.259106 -0.493612 0.116160 -0.069369 -0.126568 -0.672602 -0.282533 -0.240202 -0.173313 0.271230 0.159844 0.291826 0.222769 0.267802 0.203355 0.275918 0.236480 0.246900 0.384480 0.00000 1.23463812e+00 2.60388176e+00 4.49607884e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1381 6.6184 0.1143 7.3256 -68.2444 -88.1707 -83.5424 -12.9471 -1.9297 1.9982 11.7414 -8.1848 -3.5566 -12.9471 -1.9297 1.9982 53.3220 37.6207 0.9409 23.1096 26.6763 -4.0174 -8.3565 -4.0157 1.3290 -2.9262 -2317.1929 -970.9418 -169.5584 -49.5631 -22.9425 -68.5464 2.5314 11.9393 -14.9288 -565.5983 -484.0907 -188.1290 12.1010 -6.0422 5.2099 0 -646.182008 6.616E-9 9.588E-6 8.7294636,-6.0852118,-2.6442518,-9.6258763,-1.4346545,1.48561 C01 [X(C10H10N2O2)] 1.2346381 2.6038818 0.0449608 @ -0.000003930 0.000005302 0.000002442 -0.000034886 -0.000020700 0.000007337 -0.000005330 0.000003332 -0.000001295 0.000003083 -0.000017955 0.000009385 0.000007298 0.000019066 0.000016921 0.000012337 -0.000009423 -0.000007475 -0.000004496 -0.000002727 0.000000229 -0.000000900 0.000007446 0.000003822 0.000025074 0.000034574 0.000001207 -0.000004870 -0.000001099 -0.000006746 -0.000005161 -0.000017761 -0.000009455 -0.000002064 0.000000228 0.000005602 0.000005985 -0.000003805 -0.000004466 0.000002983 0.000004345 0.000002615 0.000004350 0.000003210 -0.000004456 -0.000001668 0.000007458 -0.000006971 -0.000000397 0.000000872 -0.000009184 -0.000000756 0.000002622 0.000001705 0.000001883 -0.000003891 0.000007609 -0.000000041 -0.000006684 0.000001839 -0.000001342 -0.000001338 0.000009557 -0.000001224 0.000000775 -0.000005608 -0.000000579 -0.000003476 0.000002628 0.000004651 -0.000000369 -0.000017240 180.11919999999992 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266981 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31364.inp" -scrdir="/scratch/" chk=000266981-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 000266981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000057 0.000020 0.024094 0.007596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.4369918098 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863537 0.000000 2.328515 4.130726 0.000000 4.206486 2.349035 2.449253 0.000000 2.468019 2.402667 2.436322 2.480646 0.000000 1.395339 3.631384 1.410680 2.819224 1.375732 0.000000 3.017376 2.851940 3.841266 3.849396 1.514250 2.537998 0.000000 3.656439 3.551721 1.446994 1.331761 2.789101 2.431405 4.301314 0.000000 3.803811 1.270862 2.860027 1.414697 1.489830 2.477583 2.569046 2.390403 0.000000 2.666583 5.530920 1.400422 3.720443 3.715278 2.450442 4.988067 2.491557 4.260183 0.000000 3.806683 3.359333 4.666654 4.560620 2.545384 3.450108 1.553323 5.069538 3.314359 5.762047 0.000000 4.772418 4.766071 2.445105 2.417239 4.232102 3.724600 5.745289 1.445047 3.724521 2.814206 6.467007 0.000000 4.046472 6.332751 2.416580 4.205749 4.852824 3.711753 6.229377 2.874057 5.089106 1.380182 6.974987 2.446455 0.000000 4.936088 6.004801 2.806487 3.685208 5.062701 4.216817 6.552918 2.477196 4.867583 2.436660 7.282831 1.385422 1.438799 0.000000 3.956612 2.514671 4.510682 4.027968 2.120648 3.334080 1.104915 4.723032 2.654886 5.743453 2.170112 6.148191 6.912382 7.086669 0.000000 2.705363 3.888043 4.128077 4.643838 2.192235 2.733788 1.112470 4.870941 3.485476 5.062599 2.200967 6.281895 6.387963 6.917933 1.777946 0.000000 2.220822 6.090607 2.110945 4.558466 3.982855 2.609571 5.016848 3.440215 4.841942 1.089875 5.761811 3.901844 2.184627 3.454309 5.868758 4.870836 0.000000 4.576064 4.118525 5.690424 5.580261 3.500202 4.403680 2.200484 6.132823 4.266169 6.747160 1.104827 7.544901 8.001164 8.356355 2.515427 2.523666 6.654729 0.000000 4.503612 2.811111 4.862246 4.243060 2.783484 3.852271 2.182783 4.960271 3.034059 6.065534 1.102746 6.299544 7.152863 7.254295 2.487052 3.105053 6.243182 1.787509 0.000000 3.451810 4.085822 4.487178 4.811897 2.838563 3.335484 2.216841 5.076214 3.774131 5.399961 1.105600 6.399885 6.617289 7.057170 3.106280 2.597929 5.294970 1.792209 1.791250 0.000000 5.733867 4.841033 3.416720 2.599409 4.836392 4.575376 6.317405 2.150089 4.012497 3.905514 6.989460 1.092180 3.457350 2.179018 6.583754 6.970025 4.992044 8.058054 6.669362 7.020546 0.000000 4.662172 7.405673 3.399561 5.297972 5.813530 4.584897 7.122787 3.966247 6.153365 2.136347 7.846680 3.440467 1.092273 2.212698 7.853712 7.175246 2.520348 8.844375 8.091947 7.404662 4.374759 0.000000 5.998785 6.916452 3.900882 4.569073 6.133119 5.311271 7.631350 3.466780 5.838139 3.423771 8.339338 2.154120 2.198624 1.094462 8.136340 8.009634 4.365365 9.420611 8.262490 8.103387 2.525608 2.550467 0.000000 0.989513 4.893743 3.181575 4.707735 2.543041 1.964358 2.547036 4.386707 4.017350 3.653694 3.289651 5.613203 5.033858 5.882593 3.507017 1.969981 3.172183 3.883938 4.159636 2.991288 6.518051 5.643626 6.956103 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:11,7,14,13,12,10,5,8,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s3s5;s5;s3s4;s2s4s5;s3;s7;s8;s10;s12s13;s7;s7;s10;s11;s11;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3301613 0.5281476 0.3933645 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= 5460 NPrTT= 28290 LenC2= 5100 LenP2D= 17740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.823678245807 -645.776900064323 0.046778181483 -645.659122578892 0.117777485431 -643.660047308076 1.999075270816 -643.660120175114 -0.000072867037 -642.119166234719 1.540953940395 -644.329244421554 -2.210078186835 -642.897915528931 1.431328892623 -646.100854358477 -3.202938829546 -646.095780394721 0.005073963756 -646.125641434946 -0.029861040225 -646.172294923187 -0.046653488241 -646.181031364002 -0.008736440815 -646.181931432064 -0.000900068062 -646.182014397575 -0.000082965511 -646.182022688755 -0.000008291180 -646.182023603337 -0.000000914582 -646.182023688033 -0.000000084696 -646.182023695149 -0.000000007116 -646.182023696325 -0.000000001176 -646.182023696478 -0.000000000153 -646.182023696485 -0.000000000007 -646.182023696481 0.000000000005 -646.182023696 23 6.431634584717e+02 -3.227581597779e+03 1.077799123801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 6.37D+02 1.78D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.92D+02 2.66D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 8.09D-01 8.31D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 2.54D-04 1.83D-03. 57 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 6.78D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 7.57D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 9.92D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.416 -14.342 134.771 7.058 1.063 62.194 444.913 -98.352 332.707 25.248 0.906 95.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.599S Sat Mar 3 05:53:21 2018 -18.83704 -18.71737 -14.10518 -13.99054 -10.03352 -10.00358 -9.98762 -9.97543 -9.94229 -9.93786 -9.93365 -9.93278 -9.91976 -9.89238 -1.02716 -0.94869 -0.92088 -0.83822 -0.78613 -0.74571 -0.70914 -0.68834 -0.63214 -0.61156 -0.59581 -0.56145 -0.52855 -0.51386 -0.49791 -0.46889 -0.44869 -0.44393 -0.42674 -0.40594 -0.39234 -0.37395 -0.37032 -0.36765 -0.35905 -0.34696 -0.33714 -0.33275 -0.31953 -0.31006 -0.29902 -0.28540 -0.22772 -0.21721 -0.19751 -0.18666 -0.09992 -0.06729 -0.03804 -0.00255 0.03175 0.07288 0.08048 0.08404 0.09616 0.10705 0.11398 0.12799 0.12983 0.13399 0.14356 0.15556 0.17542 0.17970 0.18250 0.18734 0.19692 0.20301 0.21805 0.22449 0.23910 0.24313 0.25120 0.25721 0.26658 0.27638 0.29093 0.30160 0.31245 0.31729 0.32959 0.33622 0.34118 0.35029 0.35153 0.36305 0.37197 0.37548 0.38955 0.40037 0.40492 0.41482 0.42635 0.43559 0.46170 0.47133 0.49718 0.51420 0.52890 0.53040 0.54676 0.55916 0.58191 0.58771 0.60177 0.60659 0.63247 0.66489 0.67593 0.69284 0.73571 0.74302 0.78325 0.81139 0.83553 0.85655 0.86440 0.86667 0.90179 0.91727 0.93572 0.95334 0.95635 0.97001 1.01278 1.02470 1.03887 1.07758 1.08697 1.09741 1.10467 1.13936 1.14717 1.17944 1.21477 1.28365 1.33938 1.37227 1.42998 1.49270 1.69106 1.77138 22.27496 22.38538 22.45532 22.52995 22.55078 22.57273 22.62329 22.63631 22.70540 22.72118 31.44883 31.56685 41.47912 41.59792 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.445469 -0.244940 -0.235208 -0.001396 0.049475 0.259037 -0.493699 0.116089 -0.069369 -0.126574 -0.672550 -0.282536 -0.240215 -0.173310 0.271256 0.159871 0.291827 0.222767 0.267798 0.203358 0.275920 0.236485 0.246896 0.384486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.060984 -0.244940 -0.235208 -0.001396 0.049475 0.259037 -0.062571 0.116089 -0.069369 0.165253 0.021374 -0.006615 -0.003730 0.073586 0.00000 1.20152492e+00 -2.61929844e+00 4.43961397e-02 2.08415693e+02 -1.43416084e+01 1.34771184e+02 7.05769471e+00 1.06257241e+00 6.21940616e+01 -10.4597 -0.0005 -0.0005 0.0006 6.0997 13.9178 58.2428 63.2378 92.2176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9049 63.1988 92.2011 160.4045 183.0229 208.2108 265.0570 284.8495 330.5245 348.4684 372.3476 391.6189 425.9375 450.6687 488.6724 532.5786 543.1965 603.2567 624.8373 646.9700 662.1929 719.5366 756.6355 762.0172 768.4428 848.3730 857.1919 869.7782 950.5437 951.6204 991.5018 1012.6828 1015.5707 1059.7697 1092.6939 1099.7867 1139.8116 1154.9137 1168.3874 1234.5059 1246.0775 1270.1691 1292.8555 1317.3066 1367.9242 1386.4245 1397.9588 1442.2952 1462.3341 1474.9381 1489.2277 1504.3576 1549.6007 1570.5545 1643.3929 1645.6475 2938.9405 2985.6126 3044.9088 3080.7123 3101.6743 3155.8901 3183.1503 3195.8872 3217.3226 3584.9883 2.7585 4.4997 4.9690 5.8409 4.0917 1.1245 6.0133 3.1714 2.8131 5.6167 4.7551 1.2153 3.6568 8.7383 3.9393 8.8222 3.4450 5.3682 8.7033 6.5023 5.2653 4.5537 1.3839 1.7238 3.3842 3.6383 1.4326 4.2548 1.3403 2.2403 1.3054 2.5004 3.2095 2.2250 2.0114 3.2821 1.3474 1.9088 1.8015 2.0659 1.9183 1.4363 2.2441 1.6163 1.9638 1.3153 2.3932 2.3305 1.1510 1.0973 1.0596 4.8926 7.5683 8.8763 7.9912 6.9987 1.0691 1.0360 1.0905 1.1000 1.1004 1.0893 1.0910 1.0968 1.0981 1.0653 0.0054 0.0106 0.0249 0.0885 0.0808 0.0287 0.2489 0.1516 0.1811 0.4018 0.3884 0.1098 0.3909 1.0457 0.5542 1.4743 0.5989 1.1510 2.0020 1.6036 1.3603 1.3891 0.4668 0.5897 1.1774 1.5429 0.6202 1.8965 0.7135 1.1953 0.7561 1.5108 1.9503 1.4723 1.4150 2.3389 1.0313 1.5001 1.4490 1.8550 1.7549 1.3652 2.2100 1.6525 2.1651 1.4896 2.7556 2.8563 1.4501 1.4064 1.3845 6.5236 10.7075 12.9000 12.7158 11.1671 5.4408 5.4407 5.9569 6.1513 6.2372 6.3919 6.5130 6.6005 6.6970 8.0667 0.7259 1.7982 0.1224 0.2009 2.5236 0.5562 0.4339 2.5470 1.5040 14.3142 7.6529 131.2193 3.7518 5.6525 3.0037 0.7848 6.9688 9.3146 0.6516 1.6881 3.1110 6.6489 5.9874 98.1427 8.1176 22.7461 2.4670 1.3978 1.7565 9.3400 0.6025 7.1979 44.7705 16.5468 18.8604 7.7597 28.0444 165.6378 39.0604 31.0657 2.0734 0.2738 49.0552 7.5777 10.2793 25.8620 64.3342 12.7225 59.0968 9.9222 24.3146 217.8278 19.7054 273.7717 166.3293 156.5536 61.1325 39.3617 0.6725 43.0258 16.0558 10.9383 3.4243 1.9085 4.4591 55.4070 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 0.04 0.02 0.03 0.07 0.00 -0.02 0.02 0.01 0.02 0.03 -0.07 -0.01 0.06 -0.04 -0.03 0.04 0.00 -0.01 0.05 -0.02 0.01 0.01 -0.04 0.01 0.06 -0.03 -0.04 -0.01 0.07 0.12 -0.29 0.04 0.02 -0.01 -0.05 -0.04 -0.03 0.07 -0.01 -0.03 0.01 -0.08 0.20 0.20 -0.02 0.17 -0.24 -0.07 0.00 0.11 0.12 -0.29 0.07 0.14 -0.39 0.28 0.21 -0.43 -0.16 0.04 -0.01 -0.10 -0.05 -0.05 0.13 0.00 -0.05 0.00 -0.07 0.07 0.00 0.01 0.00 0.08 -0.01 -0.01 0.26 0.01 0.00 0.08 0.02 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 0.07 0.02 0.01 -0.14 0.02 0.01 -0.04 0.01 0.00 0.11 0.00 0.00 0.15 -0.15 -0.03 -0.23 0.04 0.01 -0.20 0.01 0.00 0.03 0.03 0.01 -0.17 0.09 0.02 -0.18 0.08 0.02 -0.17 -0.01 -0.01 0.28 -0.13 -0.03 -0.37 -0.20 -0.03 -0.21 -0.24 -0.04 -0.18 0.05 0.02 -0.34 0.00 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