Gaussian 09 GINC-KIMIK2029 CBGUSER 000221241 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:3.3,9.1/rA:25OOOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s12;s12;s1;s2;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31323.inp" -scrdir="/scratch/" chk=000221241.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221241 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 7 20 8 21 9 22 10 23 11 12 24 25 8 9 13 10 14 11 15 16 17 12 18 19 1.4253 1.0028 1.4376 1.0014 1.434 1.0053 1.4289 0.9824 1.2121 1.4772 1.0177 1.0186 1.5484 1.5501 1.1148 1.5383 1.1135 1.539 1.1169 1.1061 1.1074 1.5126 1.1271 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 12 12 24 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 16 5 5 9 6 6 6 11 11 18 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 20 21 22 23 24 25 25 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 12 12 11 18 19 18 19 19 109.4263 108.8783 110.026 110.1673 110.6238 110.3794 106.6745 109.6668 109.6639 103.7251 111.3052 112.4144 109.7886 106.5039 104.6529 109.798 112.8152 111.5284 111.1776 109.0053 109.1416 104.9454 112.4083 110.5038 110.547 109.4786 103.264 110.4503 112.9713 110.7586 109.6815 117.7986 124.0354 118.1645 114.9621 108.733 108.6242 107.906 110.902 105.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 7 7 15 15 5 5 5 9 9 9 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 16 17 11 18 19 11 18 19 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 16 17 4 16 17 4 16 17 5 12 5 12 5 12 6 18 19 6 18 19 34.8009 -87.7095 155.0736 -72.9924 167.3057 47.9004 -127.5069 -4.3914 114.1095 71.509 -167.9147 -50.7082 55.6501 176.7124 -69.2506 -62.1807 58.8815 172.9185 -45.0076 69.2517 -164.7851 76.5222 -169.2184 -43.2552 -159.8401 -45.5808 80.3824 92.0662 -29.0756 -153.098 -29.4654 -150.6072 85.3704 -154.5842 84.274 -39.7485 -104.446 141.0815 17.5865 140.1786 25.7062 -97.7889 14.027 -100.4454 136.0595 7.1818 -173.2486 128.2454 -52.1849 -107.7561 71.8135 8.1935 -113.3193 131.8944 -171.3471 67.1401 -47.6462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4537 LenP2D= 15579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00532 0.00604 0.00664 0.00716 0.00726 0.00990 0.01323 0.01740 0.02330 0.02452 0.02775 0.04071 0.04479 0.04645 0.05089 0.05225 0.05445 0.05649 0.05945 0.06328 0.06579 0.07343 0.07952 0.08367 0.10286 0.11568 0.13347 0.13822 0.15496 0.15880 0.16011 0.16262 0.16524 0.17079 0.17505 0.18217 0.19799 0.20123 0.20295 0.21970 0.22077 0.24951 0.25978 0.26434 0.28472 0.29010 0.30006 0.30761 0.31036 0.31888 0.32044 0.32105 0.32418 0.32880 0.33002 0.33270 0.37887 0.40600 0.41691 0.42907 0.43890 0.44642 0.46225 0.47279 0.48466 0.50832 0.52637 0.88333 RFO step: Lambda=-6.22738589D-08. 1 2 0.00061734 0.00000028 0.00000022 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 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 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 2.76746 1.88871 2.79911 1.89953 2.77402 1.89726 2.76207 1.87861 2.38537 2.75681 1.93650 1.93586 2.93218 2.93632 2.09029 2.90010 2.09568 2.91751 2.10140 2.08509 2.09765 2.89798 2.09476 2.09677 1.84116 1.83481 1.84782 1.85429 1.99217 1.98227 1.93773 1.91647 1.93438 1.85472 1.93145 1.92442 1.90093 1.87939 1.83886 1.91585 1.98479 1.92918 1.91273 1.92539 1.89319 1.89653 1.95544 1.89706 1.89519 1.92054 1.85019 1.94574 1.93056 1.91157 1.90464 2.05571 2.14511 2.08236 2.02889 1.90982 1.92180 1.85522 1.89277 1.84574 0.56501 -1.57425 2.64619 -1.08565 3.07354 1.01545 -2.25063 -0.10280 1.95448 0.83259 2.92064 -1.29194 1.07167 -3.11061 -1.08901 -1.17368 0.92722 2.94882 -0.81763 1.21290 -2.91031 1.32336 -2.92929 -0.76931 -2.85554 -0.82501 1.33497 1.36528 -0.74578 -2.84015 -0.76525 -2.87632 1.31250 -2.88346 1.28866 -0.80571 -0.97855 -3.01702 1.16619 -3.03266 1.21205 -0.88793 1.08165 -0.95682 -3.05680 0.09820 -3.04397 2.22778 -0.91439 -1.95994 1.18107 0.12113 -2.00883 2.29673 -3.01985 1.13338 -0.84424 0.00000 0.00001 -0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00005 0.00004 -0.00010 0.00007 -0.00004 -0.00002 -0.00004 -0.00003 -0.00010 -0.00004 -0.00004 0.00005 0.00002 0.00000 0.00004 -0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00008 0.00001 0.00002 -0.00010 -0.00001 0.00011 0.00006 0.00010 0.00011 0.00010 -0.00004 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00003 -0.00005 0.00006 -0.00007 0.00012 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00009 0.00001 -0.00002 0.00009 -0.00014 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00000 -0.00004 -0.00003 0.00010 0.00015 0.00013 -0.00013 -0.00016 -0.00026 0.00003 0.00005 0.00004 0.00008 0.00024 0.00021 0.00020 0.00023 0.00024 -0.00014 -0.00011 -0.00010 0.00010 0.00008 0.00022 0.00008 0.00006 0.00020 0.00009 0.00007 0.00021 -0.00008 -0.00007 -0.00012 -0.00003 -0.00001 -0.00007 -0.00006 -0.00005 -0.00011 -0.00064 -0.00076 -0.00071 -0.00062 -0.00074 -0.00068 -0.00066 -0.00078 -0.00072 -0.00013 -0.00021 -0.00014 -0.00021 -0.00009 -0.00016 -0.00004 -0.00010 -0.00004 0.00004 -0.00002 0.00004 -0.00009 -0.00005 -0.00013 0.00004 -0.00006 0.00007 0.00012 0.00003 0.00003 0.00022 0.00008 0.00008 0.00000 0.00002 0.00002 0.00014 -0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00017 0.00001 -0.00002 0.00012 0.00004 0.00028 0.00014 -0.00031 -0.00032 -0.00033 0.00002 -0.00006 0.00009 0.00000 -0.00004 0.00000 0.00004 0.00006 0.00001 0.00001 0.00000 -0.00012 0.00000 -0.00008 0.00008 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00009 -0.00001 0.00006 -0.00002 -0.00017 0.00006 0.00010 -0.00003 -0.00009 -0.00013 0.00008 0.00015 0.00004 -0.00002 0.00001 -0.00001 0.00034 0.00027 0.00037 0.00002 -0.00005 -0.00011 -0.00020 -0.00018 -0.00021 -0.00066 -0.00065 -0.00073 0.00039 0.00040 0.00032 -0.00012 -0.00001 -0.00016 -0.00018 -0.00008 -0.00022 -0.00021 -0.00011 -0.00025 0.00000 0.00011 0.00014 0.00002 0.00013 0.00016 0.00007 0.00018 0.00021 -0.00027 -0.00035 -0.00035 -0.00036 -0.00044 -0.00044 -0.00028 -0.00036 -0.00036 -0.00012 -0.00022 -0.00018 -0.00029 -0.00014 -0.00025 0.00008 0.00015 0.00000 0.00019 0.00026 0.00011 -0.00003 0.00000 -0.00009 -0.00006 0.00001 0.00003 0.00010 -0.00001 0.00000 0.00011 0.00004 0.00004 0.00005 0.00004 0.00002 0.00018 -0.00006 -0.00005 0.00001 0.00002 -0.00004 -0.00008 0.00002 0.00000 0.00002 0.00003 0.00039 0.00019 -0.00021 -0.00022 -0.00022 -0.00002 -0.00004 0.00009 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00006 -0.00007 0.00000 -0.00001 -0.00010 0.00004 0.00002 0.00008 -0.00002 0.00007 0.00008 -0.00011 0.00009 -0.00008 -0.00004 -0.00016 0.00008 0.00008 -0.00005 -0.00004 -0.00009 0.00008 0.00011 0.00000 0.00008 0.00016 0.00012 0.00021 0.00011 0.00011 0.00004 -0.00001 -0.00007 -0.00013 0.00006 0.00000 -0.00046 -0.00042 -0.00049 0.00025 0.00029 0.00022 -0.00002 0.00006 0.00006 -0.00010 -0.00002 -0.00002 -0.00012 -0.00004 -0.00004 -0.00008 0.00005 0.00001 -0.00001 0.00012 0.00008 0.00001 0.00013 0.00010 -0.00092 -0.00111 -0.00106 -0.00099 -0.00118 -0.00113 -0.00094 -0.00114 -0.00109 -0.00025 -0.00043 -0.00032 -0.00050 -0.00023 -0.00041 0.00004 0.00006 -0.00004 0.00023 0.00024 0.00015 2.76743 1.88871 2.79902 1.89947 2.77403 1.89730 2.76217 1.87860 2.38537 2.75692 1.93654 1.93590 2.93223 2.93636 2.09030 2.90028 2.09562 2.91746 2.10142 2.08511 2.09762 2.89790 2.09478 2.09677 1.84118 1.83485 1.84820 1.85449 1.99196 1.98206 1.93751 1.91645 1.93435 1.85481 1.93142 1.92442 1.90093 1.87940 1.83890 1.91582 1.98485 1.92912 1.91273 1.92538 1.89309 1.89657 1.95546 1.89714 1.89517 1.92061 1.85027 1.94563 1.93064 1.91149 1.90460 2.05554 2.14519 2.08245 2.02883 1.90978 1.92170 1.85531 1.89287 1.84574 0.56509 -1.57410 2.64631 -1.08544 3.07366 1.01556 -2.25059 -0.10281 1.95442 0.83246 2.92070 -1.29194 1.07121 -3.11103 -1.08949 -1.17343 0.92751 2.94905 -0.81765 1.21297 -2.91025 1.32326 -2.92930 -0.76933 -2.85566 -0.82504 1.33493 1.36521 -0.74574 -2.84014 -0.76525 -2.87620 1.31259 -2.88345 1.28879 -0.80561 -0.97947 -3.01813 1.16513 -3.03365 1.21088 -0.88905 1.08070 -0.95796 -3.05789 0.09795 -3.04440 2.22746 -0.91489 -1.96017 1.18066 0.12116 -2.00877 2.29670 -3.01962 1.13363 -0.84409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.002729 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.460856e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 7 20 8 21 9 22 10 23 11 12 24 25 8 9 13 10 14 11 15 16 17 12 18 19 1.4645 0.9995 1.4812 1.0052 1.468 1.004 1.4616 0.9941 1.2623 1.4588 1.0248 1.0244 1.5516 1.5538 1.1061 1.5347 1.109 1.5439 1.112 1.1034 1.11 1.5335 1.1085 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 8 9 10 12 12 24 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 16 5 5 9 6 6 6 11 11 18 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 20 21 22 23 24 25 25 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 12 12 11 18 19 18 19 19 105.4906 105.1271 105.872 106.2432 114.1429 113.5759 111.024 109.8055 110.8319 106.2675 110.6641 110.2612 108.9154 107.681 105.3591 109.7703 113.7198 110.534 109.5915 110.3169 108.4718 108.6632 112.0385 108.6936 108.5863 110.0387 106.0081 111.4829 110.6127 109.525 109.1279 117.7833 122.906 119.3106 116.2466 109.4247 110.1109 106.2965 108.4475 105.7529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 7 7 15 15 5 5 5 9 9 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 16 17 11 18 19 11 18 19 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 16 17 4 16 17 4 16 17 5 12 5 12 5 12 6 18 19 6 18 32.3726 -90.1981 151.6154 -62.2033 176.101 58.1808 -128.9516 -5.8902 111.9837 47.7037 167.3401 -74.0227 61.4023 -178.2248 -62.3955 -67.247 53.1259 168.9552 -46.847 69.4943 -166.7484 75.823 -167.8357 -44.0784 -163.6106 -47.2693 76.488 78.225 -42.7303 -162.7288 -43.8454 -164.8007 75.2007 -165.2099 73.8348 -46.1638 -56.0668 -172.8624 66.8176 -173.7588 69.4456 -50.8744 61.9738 -54.8218 -175.1418 5.6267 -174.4069 127.6426 -52.391 -112.2962 67.6702 6.94 -115.0972 131.5932 -173.0246 64.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.06789999999995 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:3.3,9.1/rA:25OOOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s12;s12;s1;s2;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649881 0.000000 3.163056 2.632345 0.000000 4.428035 3.215787 4.949139 0.000000 3.489673 4.523808 2.594414 7.008718 0.000000 4.200734 6.361796 4.941619 8.173571 2.839075 0.000000 1.425329 2.393525 2.430470 3.693887 3.517147 4.523115 0.000000 2.432001 1.437602 2.677406 2.423700 4.600763 6.029746 1.548401 0.000000 2.433407 3.067279 1.434027 4.838524 2.361772 3.926895 1.550139 2.558254 0.000000 3.058127 2.356265 4.210534 1.428949 5.941348 6.975046 2.571230 1.538322 3.931108 0.000000 2.708074 4.125065 2.423320 6.196057 1.212137 2.521074 2.567194 3.868981 1.539043 5.113563 0.000000 2.991666 5.106475 3.823246 6.721392 2.410281 1.477199 3.094564 4.620054 2.618021 5.564245 1.512556 0.000000 2.007058 3.361869 3.352855 3.782655 4.153963 4.518045 1.114778 2.226348 2.194477 2.762587 3.024618 3.060511 0.000000 3.390407 2.095447 2.614980 2.453781 4.898391 6.502118 2.214217 1.113481 2.707617 2.200880 4.209488 5.078558 2.729931 0.000000 3.355813 3.828638 2.032250 4.995589 3.026426 4.284668 2.205286 3.033412 1.116903 4.328274 2.196077 2.999554 2.425688 2.821978 0.000000 3.089333 3.259040 4.741336 1.997625 6.154112 6.729689 2.657407 2.217625 4.127938 1.106056 5.177644 5.327616 2.401718 2.850607 4.422102 0.000000 3.171795 2.350636 4.673315 2.091386 6.256519 7.328473 3.149111 2.190943 4.528010 1.107365 5.543996 6.005680 3.499115 3.023529 5.117725 1.809593 0.000000 2.331540 4.805709 4.141684 6.285514 3.074303 2.126491 2.811917 4.327709 2.923285 5.022592 2.146289 1.127122 2.695975 4.991858 3.487871 4.693321 5.345303 0.000000 3.541144 5.527599 4.172816 6.659069 3.192696 2.115996 3.275972 4.770857 2.823891 5.641835 2.175895 1.115025 2.918869 5.072439 2.793727 5.275755 6.251206 1.781769 0.000000 1.002785 2.093302 3.121161 4.430968 3.676680 4.841932 1.996971 2.440088 2.848755 3.083237 3.179863 3.750428 2.831699 3.447493 3.875525 3.411138 2.924804 3.170522 4.414071 0.000000 3.038557 1.001397 1.934726 3.964836 3.999732 6.194769 2.669359 2.000272 2.793180 3.238827 3.809684 5.017970 3.734711 2.288806 3.551233 4.098146 3.347075 4.923087 5.481006 2.497943 0.000000 3.559317 3.245380 1.005324 5.877416 2.022690 4.717384 3.152551 3.557249 2.013578 5.060380 2.340824 3.849274 4.087131 3.597796 2.675658 5.588870 5.397075 4.278475 4.376769 3.421657 2.435075 0.000000 4.850369 3.096534 5.016230 0.982445 7.245477 8.692493 4.170650 2.703080 5.179589 1.993764 6.564552 7.260810 4.472010 2.631117 5.400650 2.835000 2.314581 6.866978 7.288108 4.662575 3.777828 5.897968 0.000000 4.900270 6.806696 5.030790 8.686756 2.794797 1.017665 5.028793 6.485301 4.143675 7.566139 2.726576 2.068035 5.074354 6.817462 4.346726 7.384334 7.986849 2.984306 2.472709 5.492463 6.507223 4.708881 9.167992 0.000000 4.194418 6.332810 5.083558 8.431391 2.788614 1.018573 4.778411 6.218373 4.251964 7.157061 2.769839 2.065803 4.943949 6.793157 4.817306 6.995481 7.365462 2.410546 2.969491 4.671903 6.152238 4.725334 8.881989 1.633397 0.000000 1.9414408 0.4573401 0.4121723 -13.98448 -10.01192 -9.97548 -9.96940 -9.95970 -9.94303 -9.94235 -1.02455 -0.97615 -0.95200 -0.94160 -0.92963 -0.81899 -0.72213 -0.68439 -0.64163 -0.59568 -0.55791 -0.52851 -0.48918 -0.47809 -0.46995 -0.45831 -0.45543 -0.44386 -0.43130 -0.40876 -0.39760 -0.38465 -0.37517 -0.36350 -0.35941 -0.33544 -0.32660 -0.29987 -0.28824 -0.27351 -0.26147 -0.25020 -0.24579 -0.23100 -0.21008 -0.19498 -0.08254 0.01897 0.04140 0.04826 0.06449 0.08669 0.09698 0.10101 0.10975 0.11402 0.12354 0.13029 0.13751 0.14265 0.15123 0.16782 0.17085 0.18620 0.19050 0.20139 0.22874 0.23217 0.24081 0.26115 0.27699 0.29204 0.29967 0.32544 0.33268 0.34421 0.36117 0.36832 0.38316 0.39026 0.40347 0.41302 0.44075 0.44404 0.45811 0.47504 0.50706 0.52543 0.54265 0.55070 0.58208 0.61671 0.61874 0.62295 0.64166 0.66456 0.69265 0.70648 0.74013 0.78040 0.79997 0.80163 0.83373 0.84462 0.86417 0.88520 0.91137 0.92251 0.93234 0.94900 0.95786 0.96278 0.96738 0.98554 0.99787 1.00219 1.04496 1.06612 1.09957 1.11912 1.13181 1.17872 1.21289 1.23362 1.23585 1.36468 1.44190 1.57070 1.62505 1.71476 1.75087 1.76318 22.36408 22.47523 22.56861 22.59774 22.60640 22.62850 31.46364 41.47505 41.47511 41.50682 41.51605 41.52499 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 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 -18.79578 -18.78490 -18.76827 -18.76665 -18.75643 -13.98448 -10.01192 -9.97548 -9.96940 -9.95970 -9.94303 -9.94235 -1.02455 -0.97615 -0.95200 -0.94160 -0.92963 -0.81899 -0.72213 -0.68439 -0.64163 -0.59568 -0.55791 -0.52851 -0.48918 -0.47809 -0.46995 -0.45831 -0.45543 -0.44386 -0.43130 -0.40876 -0.39760 -0.38465 -0.37517 -0.36350 -0.35941 -0.33544 -0.32660 -0.29987 -0.28824 -0.27351 -0.26147 -0.25020 -0.24579 -0.23100 -0.21008 -0.19498 -0.08254 0.01897 0.04140 0.04826 0.06449 0.08669 0.09698 0.10101 0.10975 0.11402 0.12354 0.13029 0.13751 0.14265 0.15123 0.16782 0.17085 0.18620 0.19050 0.20139 0.22874 0.23217 0.24081 0.26115 0.27699 0.29204 0.29967 0.32544 0.33268 0.34421 0.36117 0.36832 0.38316 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2.914267 5.034184 2.129451 1.108497 2.505610 4.890097 3.405860 5.067771 4.829778 0.000000 3.837093 5.643571 4.196218 6.929727 3.212304 2.114821 3.300580 4.708837 2.830120 5.580863 2.158649 1.109562 2.842827 4.857664 2.727255 5.416430 5.709405 1.768540 0.000000 0.999463 2.114045 3.021286 4.051724 3.905170 5.234177 1.981279 2.403854 2.874549 3.051451 3.410977 4.122449 2.832225 3.417841 3.860541 3.854011 2.649625 3.585062 4.718616 0.000000 2.968575 1.005187 1.858392 3.654595 4.172800 6.329713 2.587375 1.995377 2.686562 3.258760 3.879482 5.110208 3.642245 2.334863 3.343523 4.125110 3.602636 5.025878 5.444657 2.402254 0.000000 3.494513 3.452508 1.003989 6.001726 1.964632 4.678836 3.167481 3.736061 1.992238 5.219230 2.289980 3.822291 4.061313 3.860999 2.684674 5.805922 5.466745 4.239141 4.308594 3.410155 2.589056 0.000000 4.302093 2.243281 4.771305 0.994117 6.955282 8.452116 3.950195 2.504054 4.967473 1.984311 6.302769 7.075475 4.487200 2.849118 5.320656 2.861639 2.457920 6.630019 7.182470 3.791361 3.121533 5.638628 0.000000 5.193562 7.140259 5.169819 8.963996 2.933248 1.024752 5.119539 6.593660 4.263948 7.640786 2.840593 2.097914 5.009884 6.821231 4.424308 7.677172 7.623303 2.994803 2.482416 5.926792 6.716057 4.769358 9.032231 0.000000 4.431961 6.741963 5.207553 8.607230 2.925394 1.024414 4.830663 6.354815 4.348576 7.250230 2.874094 2.091195 4.805805 6.847402 4.869812 7.410796 6.996463 2.408652 2.991699 5.135185 6.440973 4.793754 8.622633 1.689015 0.000000 1.9736950 0.4406250 0.3941831 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= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4511 LenP2D= 15479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.46D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.188147038139 -666.281505600903 -0.093358562763 -666.414832506308 -0.133326905405 -666.035167168058 0.379665338250 -666.423729434271 -0.388562266214 -666.462404708464 -0.038675274192 -666.462867703764 -0.000462995300 -666.462939582012 -0.000071878248 -666.462941194456 -0.000001612443 -666.462940836240 0.000000358216 -666.462941060062 -0.000000223823 -666.462941001909 0.000000058153 -666.462941110667 -0.000000108758 -666.462941115477 -0.000000004810 -666.462941115618 -0.000000000141 -666.462941115640 -0.000000000022 -666.462941115627 0.000000000013 -666.462941116 17 6.640529056705e+02 -3.142307280179e+03 1.022777685771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40645815e-01 -7.05707234e-02 -6.88672026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002786266 -0.028477117 0.018223382 -0.007427486 -0.030038149 -0.013405858 -0.003352001 -0.021185912 -0.024256391 -0.023884769 0.015962144 -0.005072059 0.035465726 -0.051905387 -0.041008849 -0.008295891 0.002220792 0.000012314 0.005428512 0.021267785 -0.000799022 0.004998275 0.007070982 0.007927175 -0.004127139 0.016182366 -0.000879198 0.007041413 0.005389376 0.006704674 -0.035239041 0.050492326 0.037160210 0.005378207 0.004581791 0.020502204 -0.002728240 -0.000739451 -0.008091228 0.000382847 0.002458446 0.007938743 0.003007294 -0.000496864 0.008019410 0.004093332 -0.003936453 -0.001425198 0.006689577 -0.001542042 0.000626080 0.005123983 0.003201975 -0.010975623 -0.001783505 -0.003931276 -0.002628732 -0.002142570 0.007133255 -0.000902250 0.000704751 0.006007281 0.004212873 0.001396751 0.007079553 0.003539393 -0.002643871 -0.003435104 -0.004194647 0.008382450 0.006303609 -0.006511831 0.000745130 -0.009663924 0.005284428 0.051905387 0.015287151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.484577408143 -666.484588641248 -0.000011233105 -666.484588311380 0.000000329868 -666.484588783102 -0.000000471722 -666.484588795166 -0.000000012064 -666.484588803379 -0.000000008214 -666.484588803666 -0.000000000287 -666.484588803667 -0.000000000001 -666.484588804 8 6.635146398835e+02 -3.122518954410e+03 1.013050728645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.799603 -18.793273 -18.774923 -18.774552 -18.751249 -13.991755 -10.019459 -9.988982 -9.982471 -9.969738 -9.955879 -9.946791 -1.002581 -0.968429 -0.946971 -0.934145 -0.914232 -0.822703 -0.735391 -0.691968 -0.647741 -0.598525 -0.553882 -0.530200 -0.486413 -0.483134 -0.473723 -0.461620 -0.454939 -0.444409 -0.426719 -0.415411 -0.400356 -0.382609 -0.376078 -0.367369 -0.364586 -0.341705 -0.337339 -0.306625 -0.296535 -0.276431 -0.266979 -0.253318 -0.250318 -0.234714 -0.211512 -0.197933 -0.097338 0.009686 0.034949 0.056836 0.058032 0.075431 0.093709 0.099846 0.104069 0.112337 0.117401 0.122104 0.134216 0.137631 0.140994 0.161018 0.167143 0.175589 0.180416 0.188954 0.197745 0.220888 0.228178 0.245051 0.254101 0.287698 0.289865 0.312343 0.320514 0.328828 0.351194 0.355299 0.374222 0.385800 0.402666 0.407973 0.416334 0.433606 0.456424 0.463228 0.502499 0.512032 0.525531 0.541149 0.589002 0.602246 0.620436 0.626604 0.653527 0.656733 0.680290 0.707840 0.732194 0.759936 0.804844 0.806706 0.830845 0.860283 0.872291 0.888409 0.893662 0.904278 0.935671 0.937022 0.961531 0.967111 0.971833 0.988752 0.998242 1.018045 1.033092 1.071544 1.109989 1.127121 1.133560 1.148685 1.194291 1.208414 1.235167 1.347461 1.420416 1.577940 1.648048 1.654103 1.722801 1.749325 22.355965 22.476317 22.563475 22.584625 22.589203 22.616921 31.452991 41.468408 41.484137 41.498789 41.505210 41.518072 29.117336 29.118355 29.118052 29.118525 29.118910 22.049599 15.955350 15.957443 15.958880 15.958659 15.957242 15.958477 2.484315 2.407875 2.642130 2.580081 2.656779 1.826554 1.735910 1.702912 1.684909 1.726609 1.623731 1.671569 1.589675 1.321767 1.318220 1.301107 1.533449 1.705264 1.720911 1.620075 1.642574 1.703518 1.471874 1.585794 1.612495 2.085759 1.703110 2.170091 2.290188 2.138136 2.315004 2.262160 2.254108 2.284968 2.266314 1.730556 2.062174 1.838284 1.854243 1.479718 1.780776 1.584610 1.577149 1.762699 1.517157 1.429539 1.500136 1.577401 1.461056 1.426449 1.850263 1.577072 1.728502 1.784430 1.612446 1.741231 1.832113 1.626909 1.825156 1.908262 2.111781 1.655441 1.716032 2.155532 1.521503 2.088217 1.904952 1.969407 2.176270 2.446918 1.867849 2.152614 1.710512 2.127968 2.230002 2.278539 2.540486 2.289952 1.979752 1.978489 2.242663 2.278635 2.353240 2.382985 2.434080 2.392903 2.301970 2.492752 2.570550 2.634659 2.685130 2.941065 2.649072 2.949253 3.037243 2.813322 2.862770 2.909575 3.189933 2.994216 2.824208 3.000130 2.775934 2.979178 2.875299 2.915780 2.842738 2.686225 2.698586 2.712345 2.973276 3.006668 2.763226 2.776269 2.912048 3.083612 3.344390 4.995644 5.000951 4.785677 4.784757 4.994540 57.420330 57.415190 57.402362 57.383383 57.390687 57.373560 80.073253 105.849632 105.849430 105.849155 105.847456 105.847223 6.635146398835D+02 PT1649.700S 2017-11-30T13:33:23.000+01:00 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.450378 -0.481441 -0.503071 -0.428716 -0.198628 -0.515978 -0.124291 -0.113095 -0.191086 -0.358510 0.162001 -0.515657 0.231466 0.249698 0.246395 0.218694 0.222039 0.301828 0.239667 0.362135 0.375599 0.376340 0.347724 0.269477 0.277786 0.00000 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-0.00631 -0.03748 -0.02132 -0.21168 -0.35435 -0.60620 -0.06172 0.04063 0.40984 -0.36809 -0.26576 0.06641 0.91148 -0.68419 -0.62643 0.66941 -0.22859 -0.52484 -0.40561 0.37305 -0.53436 -0.10005 -0.47413 0.16259 -0.20695 0.07246 0.39970 0.11808 -0.33312 0.13241 0.15588 0.08108 -0.00999 -0.06580 -0.03707 0.16130 -0.13074 -0.05710 0.25112 -0.36841 -0.05704 -0.16176 -0.30439 -0.51608 0.27069 0.04373 -0.36504 1.00163 -0.62572 -0.10240 0.06363 -0.38100 -0.87265 -0.30458 -0.17411 -0.15516 0.07730 -0.44506 0.31734 0.57377 -0.31421 0.29344 -0.20459 0.02866 -1.27018 0.11385 -0.77454 -0.35389 -0.54378 0.70623 -0.62156 -0.21262 -0.10807 0.11024 -0.19673 0.12226 -0.17590 0.20546 0.00566 0.18680 0.03893 0.28201 -0.51216 0.04582 -0.05951 -0.06396 -0.00724 0.04082 -0.02302 0.02479 0.00225 -0.03046 -0.00175 -0.01973 -0.04492 -0.00401 -0.00021 -0.00213 -0.00598 0.01095 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85947 0.94365 0.91609 1.25226 0.98112 1.20803 0.47040 0.23554 0.44539 1.13233 0.85952 0.93814 0.92963 1.22355 1.08084 1.13610 0.47323 0.36409 0.36382 1.13229 0.85957 0.93464 0.92245 1.15400 1.17191 1.12801 0.43273 0.39234 0.38794 1.13236 0.85949 0.94766 0.90426 1.06243 1.17682 1.19731 0.36725 0.38340 0.40947 1.13256 0.85914 0.97698 0.87128 1.21865 1.01202 1.13213 0.38995 0.29256 0.34659 1.15928 0.83122 0.83501 0.73877 0.91227 1.02495 1.14894 0.18085 0.26227 0.44601 1.17444 0.81408 0.74033 0.56581 0.89029 0.78861 0.87063 0.03923 0.08473 0.14513 1.17445 0.81403 0.74121 0.57472 0.87856 0.78036 0.88575 0.06141 0.09188 0.14706 1.17443 0.81398 0.74024 0.59541 0.88080 0.88886 0.79051 0.05269 0.18488 0.05004 1.17438 0.81418 0.74171 0.60878 0.73442 0.97232 0.88742 0.04945 0.22666 0.10361 1.17474 0.81374 0.80115 0.35636 0.86086 0.72637 0.83070 0.09172 0.07695 0.07416 1.17427 0.81424 0.72984 0.64493 0.83222 0.93037 0.89840 0.09647 0.21172 0.16448 0.51567 0.25551 0.51391 0.25066 0.50879 0.24608 0.51508 0.27932 0.51166 0.28021 0.50404 0.20416 0.50833 0.25325 0.46960 0.16925 0.45746 0.14884 0.45846 0.15675 0.47849 0.16059 0.50065 0.21872 0.49902 0.21105 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.444289 -0.501244 -0.515877 -0.440456 -0.231864 -0.539560 -0.113274 -0.149433 -0.171852 -0.312922 0.193247 -0.496933 0.228824 0.235430 0.245127 0.205603 0.208127 0.291805 0.238423 0.361150 0.393700 0.384788 0.360925 0.280624 0.289932 0.00000 1.11854227e+00 4.59920581e-01 -3.16601757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8431 1.1690 -0.8047 3.1776 -89.3173 -68.5067 -77.0503 5.0884 -0.6253 -0.2524 -11.0259 9.7848 1.2411 5.0884 -0.6253 -0.2524 102.2393 -4.9032 -28.3409 6.4963 -30.8777 -32.2194 -11.8692 -7.0018 -6.2643 -12.2606 -3017.5483 -235.2691 -530.6605 154.3419 -4.1595 49.0626 -47.1310 -63.2584 -35.7610 -500.9375 -599.6333 -116.6103 -80.1251 -9.0294 -8.0879 0 -666.4845888 8.836E-9 2.018E-5 -8.1974524,7.2747265,0.9227259,3.7831338,-0.4648981,-0.187679 C01 [X(C6H13N1O5)] 1.1185423 0.4599206 -0.3166018 @ 0.000005467 -0.000003628 0.000004002 0.000044215 0.000021597 -0.000024697 0.000042051 -0.000008469 0.000021039 -0.000027102 -0.000031585 -0.000007637 -0.000021833 -0.000012019 -0.000024493 0.000023294 0.000025766 0.000033069 0.000006953 0.000003069 0.000009995 0.000013381 -0.000023043 -0.000059570 -0.000004397 0.000012078 0.000005826 -0.000012364 0.000024702 0.000040324 0.000002216 0.000023830 0.000044590 -0.000036269 -0.000000801 -0.000042653 -0.000000809 0.000008360 0.000000550 0.000008364 -0.000030545 0.000009599 0.000007013 0.000003186 -0.000002825 -0.000000846 -0.000002949 0.000015395 -0.000007008 0.000001723 -0.000010853 -0.000000521 0.000001465 0.000010330 0.000007423 0.000007429 0.000008941 -0.000001818 -0.000001657 -0.000007682 -0.000027356 -0.000002631 0.000040367 -0.000008860 -0.000021520 -0.000037702 -0.000007466 0.000017686 0.000000213 -0.000001572 -0.000005914 -0.000014696 -0.000002155 -0.000006131 -0.000011431 166.06789999999995 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:3.3,9.1/rA:25OOOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s12;s12;s1;s2;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000221241 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:3.3,9.1/rA:25OOOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s12;s12;s1;s2;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15607.inp" -scrdir="/scratch/" chk=000221241-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221241 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000057 0.013892 0.004048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.4689699513 146 340 146 48 48 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 25 25 25 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:3.3,9.1/rA:25OOOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s12;s12;s1;s2;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732920 0.000000 3.110992 2.675956 0.000000 4.351864 2.762302 5.080434 0.000000 3.579387 4.803444 2.614816 7.154903 0.000000 4.442008 6.635709 4.981476 8.357536 2.878754 0.000000 1.464477 2.449023 2.480568 3.854287 3.557982 4.533431 0.000000 2.468229 1.481227 2.817403 2.455360 4.741822 6.064683 1.551641 0.000000 2.485474 3.098718 1.467950 5.006769 2.407018 3.953786 1.553832 2.554135 0.000000 3.101533 2.398632 4.334938 1.461627 6.063822 6.986647 2.584297 1.534669 3.932598 0.000000 2.843803 4.325772 2.444295 6.350571 1.262286 2.541400 2.568708 3.918143 1.543882 5.149156 0.000000 3.277185 5.346756 3.879269 6.943988 2.459348 1.458841 3.129345 4.651974 2.655830 5.581883 1.533545 0.000000 2.067791 3.400661 3.412059 4.150779 4.098693 4.370099 1.106132 2.195414 2.179967 2.754117 2.918521 2.942558 0.000000 3.420654 2.129590 2.862286 2.724754 5.024887 6.426483 2.201045 1.108989 2.686604 2.174034 4.203678 4.995646 2.655423 0.000000 3.412697 3.732652 2.106227 5.230758 3.071641 4.266153 2.181414 2.911500 1.112013 4.223371 2.171303 2.974154 2.413551 2.638618 0.000000 3.649850 3.375689 4.902860 2.059928 6.469019 7.029438 2.922849 2.182871 4.239112 1.103381 5.414110 5.612763 2.671072 2.486316 4.300084 0.000000 2.728935 2.690522 4.705556 2.134684 6.108017 6.864252 2.763501 2.173954 4.259352 1.110030 5.235640 5.550833 2.929124 3.090543 4.757940 1.803410 0.000000 2.644054 5.067323 4.167242 6.454716 3.100696 2.105371 2.808487 4.347302 2.914268 5.034184 2.129451 1.108498 2.505609 4.890097 3.405859 5.067772 4.829778 0.000000 3.837093 5.643571 4.196218 6.929727 3.212305 2.114822 3.300580 4.708837 2.830120 5.580863 2.158649 1.109563 2.842827 4.857664 2.727254 5.416431 5.709405 1.768540 0.000000 0.999463 2.114045 3.021286 4.051724 3.905170 5.234177 1.981279 2.403854 2.874550 3.051451 3.410978 4.122449 2.832224 3.417841 3.860541 3.854011 2.649625 3.585061 4.718616 0.000000 2.968575 1.005187 1.858392 3.654595 4.172799 6.329713 2.587375 1.995376 2.686562 3.258760 3.879482 5.110208 3.642245 2.334863 3.343523 4.125109 3.602636 5.025877 5.444657 2.402254 0.000000 3.494513 3.452508 1.003989 6.001726 1.964631 4.678836 3.167482 3.736062 1.992238 5.219231 2.289980 3.822290 4.061314 3.860999 2.684673 5.805923 5.466746 4.239141 4.308593 3.410156 2.589057 0.000000 4.302092 2.243280 4.771304 0.994117 6.955282 8.452116 3.950194 2.504053 4.967473 1.984310 6.302769 7.075475 4.487200 2.849117 5.320655 2.861639 2.457920 6.630018 7.182469 3.791360 3.121533 5.638628 0.000000 5.193561 7.140259 5.169820 8.963996 2.933249 1.024752 5.119539 6.593660 4.263948 7.640786 2.840592 2.097914 5.009883 6.821231 4.424307 7.677172 7.623303 2.994803 2.482416 5.926791 6.716057 4.769357 9.032231 0.000000 4.431960 6.741963 5.207553 8.607230 2.925394 1.024414 4.830663 6.354815 4.348576 7.250230 2.874093 2.091195 4.805805 6.847401 4.869811 7.410796 6.996463 2.408651 2.991699 5.135184 6.440973 4.793754 8.622632 1.689015 0.000000 C6H13NO5 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:3.3,9.1/rA:25OOOOO1NCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s12;s12;s1;s2;s3;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9736949 0.4406249 0.3941830 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= 4851 NPrTT= 24601 LenC2= 4511 LenP2D= 15479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.46D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.214267350633 -666.299648259529 -0.085380908896 -666.411327350465 -0.111679090936 -665.724362962800 0.686964387664 -666.408136268554 -0.683773305754 -666.484083387644 -0.075947119090 -666.484383196695 -0.000299809051 -666.484564146215 -0.000180949520 -666.484580378765 -0.000016232550 -666.484602347794 -0.000021969029 -666.484602143000 0.000000204794 -666.484602529770 -0.000000386770 -666.484602584201 -0.000000054431 -666.484602598225 -0.000000014024 -666.484602598732 -0.000000000507 -666.484602598750 -0.000000000018 -666.484602598752 -0.000000000002 -666.484602599 17 6.635145510880e+02 -3.122518845187e+03 1.013050721549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 1.01D+02 4.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 2.59D+01 1.98D+00. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 5.28D-02 2.70D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 2.76D-05 5.98D-04. 44 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 2.49D-09 6.25D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 3.20D-13 5.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.396 0.721 84.037 -2.610 4.888 72.287 153.902 -3.459 147.139 -9.317 16.758 127.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.800S 2017-11-30T13:37:19.000+01:00 -18.79960 -18.79327 -18.77492 -18.77456 -18.75125 -13.99177 -10.01946 -9.98898 -9.98247 -9.96974 -9.95588 -9.94679 -1.00258 -0.96843 -0.94697 -0.93414 -0.91423 -0.82271 -0.73539 -0.69197 -0.64774 -0.59852 -0.55388 -0.53020 -0.48641 -0.48313 -0.47372 -0.46162 -0.45494 -0.44441 -0.42672 -0.41542 -0.40036 -0.38261 -0.37608 -0.36737 -0.36458 -0.34170 -0.33734 -0.30662 -0.29653 -0.27643 -0.26698 -0.25332 -0.25032 -0.23471 -0.21151 -0.19794 -0.09734 0.00968 0.03495 0.05683 0.05803 0.07544 0.09371 0.09985 0.10407 0.11234 0.11740 0.12211 0.13422 0.13763 0.14099 0.16102 0.16714 0.17559 0.18042 0.18895 0.19774 0.22089 0.22818 0.24506 0.25410 0.28770 0.28986 0.31234 0.32050 0.32882 0.35119 0.35532 0.37423 0.38580 0.40266 0.40799 0.41634 0.43356 0.45640 0.46321 0.50250 0.51202 0.52552 0.54113 0.58900 0.60225 0.62043 0.62661 0.65353 0.65673 0.68029 0.70784 0.73221 0.75994 0.80485 0.80671 0.83085 0.86029 0.87228 0.88841 0.89366 0.90428 0.93567 0.93702 0.96153 0.96711 0.97181 0.98875 0.99825 1.01804 1.03309 1.07155 1.11000 1.12712 1.13357 1.14869 1.19429 1.20841 1.23516 1.34746 1.42041 1.57795 1.64806 1.65411 1.72279 1.74932 22.35597 22.47632 22.56348 22.58462 22.58921 22.61692 31.45298 41.46841 41.48413 41.49879 41.50521 41.51808 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.444286 -0.501234 -0.515828 -0.440460 -0.231867 -0.539507 -0.113397 -0.149292 -0.171930 -0.312951 0.193318 -0.497079 0.228834 0.235401 0.245118 0.205603 0.208125 0.291853 0.238437 0.361158 0.393699 0.384794 0.360928 0.280631 0.289933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N C C C C C C -0.083128 -0.107535 -0.131034 -0.079532 -0.231867 0.031056 0.115436 0.086109 0.073187 0.100778 0.193318 0.033211 0.00000 -1.09451374e+00 1.58759197e-01 -5.82903122e-01 1.10395943e+02 7.21448838e-01 8.40367670e+01 -2.61030887e+00 4.88805028e+00 7.22866463e+01 -8.6327 -0.0011 -0.0009 -0.0005 4.4764 9.6789 50.8564 71.5135 78.1860 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 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 50.7263 71.4731 78.1724 87.6016 113.8899 138.7621 172.3045 185.8100 221.9861 260.0120 273.9053 287.3583 321.6195 354.5454 421.0344 440.4027 487.8272 505.2042 528.9020 579.3323 628.1153 658.3107 714.1655 731.2932 768.5495 805.1962 822.7362 867.1223 898.9138 940.3080 979.4921 1011.3714 1036.1622 1043.5614 1060.3169 1103.7030 1135.8813 1158.9602 1168.4372 1192.7283 1217.1934 1254.9232 1270.8048 1294.8107 1321.1111 1323.3478 1331.7100 1334.7413 1357.5567 1362.3018 1389.2340 1413.7174 1429.4868 1468.0870 1616.0257 1658.7265 2953.1144 2970.8906 2972.9638 2995.9377 3026.0943 3029.0858 3075.8158 3327.6191 3349.6521 3429.1846 3469.0137 3523.4702 3589.2698 3.9513 4.5399 4.3483 2.8468 5.3369 3.0610 4.2348 1.6953 2.6200 4.6838 4.9573 5.4429 4.3228 4.6802 4.1668 3.1597 1.1340 2.3997 1.2274 1.1621 2.0187 2.1599 2.9762 1.7427 2.4008 3.0014 3.3539 2.3752 2.7022 2.5008 4.8877 2.4736 3.1155 4.7641 2.0309 2.1211 1.7974 2.3901 1.1634 1.2522 1.3851 1.2303 1.3257 1.2499 1.2465 1.3653 1.2321 1.2664 1.3517 1.2173 1.2147 1.5168 1.1134 1.0908 8.4335 1.0853 1.0812 1.0626 1.0676 1.0829 1.0978 1.0858 1.0982 1.0650 1.0637 1.0643 1.0458 1.0650 1.0970 0.0060 0.0137 0.0157 0.0129 0.0408 0.0347 0.0741 0.0345 0.0761 0.1866 0.2191 0.2648 0.2635 0.3466 0.4352 0.3611 0.1590 0.3609 0.2023 0.2298 0.4692 0.5515 0.8944 0.5491 0.8355 1.1465 1.3376 1.0522 1.2865 1.3028 2.7628 1.4907 1.9708 3.0568 1.3453 1.5224 1.3664 1.8915 0.9358 1.0496 1.2091 1.1416 1.2614 1.2347 1.2819 1.4087 1.2874 1.3293 1.4677 1.3310 1.3812 1.7861 1.3405 1.3851 12.9765 1.7593 5.5555 5.5258 5.5596 5.7269 5.9229 5.8695 6.1216 6.9482 7.0320 7.3742 7.4148 7.7902 8.3265 0.0133 1.6648 4.3058 5.7730 6.7290 2.7514 6.5618 40.5237 22.1485 1.7727 12.7555 21.9823 9.3229 47.6448 3.7822 14.1280 96.8067 20.9219 205.4841 54.3266 115.3529 152.3558 103.1494 102.8671 113.0039 59.4187 24.6237 24.9250 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