Gaussian 09 GINC-KIMIK2026 CBGUSER 000229859 EM64L-G09RevD.01 5-Jan-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 138.0578 0 1 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25577.inp" -scrdir="/scratch/" chk=000229859.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 000229859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 6 18 7 19 8 20 10 23 9 21 22 7 8 11 9 12 10 13 14 15 16 17 1.436 0.9978 1.4281 0.9936 1.4304 0.9982 1.432 0.9881 1.4777 1.0139 1.0143 1.5476 1.5475 1.1108 1.5473 1.1124 1.5425 1.1178 1.1163 1.116 1.1059 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 10 9 9 21 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 5 5 5 7 7 14 4 4 4 8 8 16 1 2 3 4 5 5 5 6 6 6 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 18 19 20 23 21 22 22 7 8 11 8 11 11 6 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 109.6618 109.2904 110.0414 109.773 111.4105 111.4274 107.8957 104.3093 108.547 107.1527 111.8742 112.3524 112.1189 108.6907 109.221 103.021 111.9581 111.5612 111.9471 106.8998 109.7064 103.09 113.5493 110.2782 112.6408 115.2135 108.7592 108.5992 109.8789 108.3267 105.626 108.2436 103.0501 110.2496 113.6168 112.1727 109.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 23 23 23 21 21 21 22 22 22 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 6 6 6 12 12 12 3 3 3 6 6 6 13 13 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 7 7 7 8 8 8 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 7 8 11 6 9 12 6 10 13 8 16 17 7 14 15 7 14 15 2 9 12 2 9 12 2 9 12 3 10 13 3 10 13 3 10 13 5 14 15 5 14 15 5 14 15 4 16 17 4 16 17 4 16 17 -149.5864 -30.1709 91.1075 -52.9252 69.4865 -171.3774 82.5494 -40.9803 -161.1852 -69.317 170.0586 53.7183 62.8003 -61.0375 -175.5214 -57.7604 178.4018 63.9179 56.0401 -64.6984 168.9588 -61.0981 178.1634 51.8206 171.76 51.0216 -75.3213 43.7768 164.8981 -67.6061 158.3352 -80.5436 46.9523 -74.3972 46.7241 174.2199 156.7535 -80.0009 34.9282 -82.8162 40.4294 155.3584 43.3165 166.5622 -78.5088 1.8876 115.6918 -119.9737 -117.6465 -3.8423 120.4922 116.0957 -130.1001 -5.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3577 LenP2D= 12601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.48D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00285 0.00327 0.00411 0.00485 0.00532 0.00670 0.01194 0.01543 0.02191 0.03803 0.04029 0.04199 0.04772 0.04900 0.04991 0.05190 0.06053 0.06209 0.06440 0.07284 0.07775 0.08020 0.09455 0.11446 0.13239 0.13532 0.14727 0.15205 0.15894 0.16011 0.16332 0.16446 0.17402 0.18288 0.19077 0.20264 0.21073 0.21315 0.22225 0.23879 0.27247 0.29867 0.31496 0.31828 0.31962 0.32071 0.32355 0.32556 0.33005 0.33329 0.33640 0.39093 0.41597 0.42839 0.44009 0.44840 0.45506 0.47459 0.48461 0.49082 0.49841 0.50016 RFO step: Lambda=-1.08784208D-07. 1 2 0.00102550 0.00000053 0.00001049 0.00001048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.78705 1.88860 2.77782 1.88533 2.79888 1.88614 2.79974 1.86615 2.77188 1.92798 1.92906 2.91819 2.93157 2.09819 2.94813 2.09266 2.89676 2.08552 2.08904 2.08914 2.09282 2.09286 1.83558 1.82699 1.84101 1.92546 2.04125 2.03942 1.99426 1.83893 1.88476 1.92380 1.97635 1.92825 1.91002 1.89646 1.93298 1.84269 1.95890 1.92619 1.90318 1.89431 1.90354 1.84833 1.98114 1.89961 1.93187 2.01836 1.89724 1.91182 1.89146 1.86999 1.86949 1.83451 1.93537 1.92940 1.93484 1.91624 1.91244 -2.65967 -0.54274 1.54300 -0.78519 1.37408 -2.85143 1.52160 -0.64483 -2.72440 -2.88499 1.30634 -0.81836 1.31784 -0.81351 -2.85086 -1.13833 3.01350 0.97614 0.91090 -1.23281 2.92362 -1.14524 2.99423 0.86748 2.98845 0.84474 -1.28201 0.71446 2.83393 -1.28949 2.74370 -1.42001 0.73975 -1.37997 0.73950 2.89927 2.97555 -1.17321 0.83870 -1.18468 0.94975 2.96165 0.95515 3.08958 -1.18170 0.87401 2.96621 -1.20147 -1.24029 0.85191 2.96741 2.90081 -1.29017 0.82534 0.00011 0.00004 0.00004 0.00006 0.00006 0.00001 -0.00004 0.00000 0.00009 0.00000 -0.00001 0.00007 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00002 0.00002 0.00004 0.00002 0.00004 0.00000 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00013 -0.00006 0.00005 -0.00030 -0.00027 -0.00021 0.00008 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00005 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00004 0.00002 0.00001 -0.00007 0.00000 -0.00001 0.00011 0.00014 0.00011 0.00045 0.00053 0.00052 0.00027 0.00032 0.00034 -0.00034 -0.00029 -0.00030 -0.00041 -0.00040 -0.00043 0.00045 0.00047 0.00044 -0.00013 -0.00017 -0.00013 -0.00016 -0.00019 -0.00015 -0.00013 -0.00017 -0.00013 -0.00010 -0.00012 -0.00014 -0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00009 0.00019 0.00016 0.00021 0.00025 0.00023 0.00028 0.00017 0.00014 0.00019 -0.00041 -0.00039 -0.00044 -0.00039 -0.00038 -0.00043 -0.00042 -0.00040 -0.00045 0.00020 0.00009 0.00008 0.00011 0.00010 0.00003 -0.00011 0.00000 0.00032 0.00007 0.00005 0.00017 -0.00009 -0.00003 -0.00009 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00024 -0.00011 0.00010 -0.00005 -0.00009 -0.00029 -0.00002 0.00016 0.00005 -0.00017 -0.00019 0.00010 0.00004 -0.00008 -0.00002 0.00001 0.00017 -0.00003 -0.00007 -0.00005 -0.00003 0.00000 -0.00005 0.00006 0.00007 0.00000 -0.00011 -0.00001 0.00013 0.00001 -0.00002 -0.00003 0.00002 0.00008 -0.00009 -0.00006 0.00006 0.00048 0.00038 0.00036 0.00101 0.00116 0.00108 -0.00033 -0.00021 -0.00028 0.00106 0.00117 0.00102 0.00014 0.00006 0.00014 0.00073 0.00064 0.00073 -0.00082 -0.00086 -0.00087 -0.00089 -0.00092 -0.00093 -0.00088 -0.00092 -0.00093 -0.00031 -0.00042 -0.00032 -0.00019 -0.00030 -0.00020 -0.00016 -0.00027 -0.00017 -0.00035 -0.00039 -0.00034 -0.00034 -0.00038 -0.00033 -0.00031 -0.00035 -0.00030 0.00041 0.00037 0.00035 0.00053 0.00049 0.00047 0.00043 0.00040 0.00038 0.00020 0.00009 0.00010 0.00014 0.00014 0.00004 -0.00007 0.00000 0.00036 0.00007 0.00005 0.00018 -0.00008 -0.00004 -0.00016 0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00019 -0.00023 0.00004 0.00001 -0.00034 -0.00050 -0.00016 0.00024 0.00003 -0.00020 -0.00019 0.00008 0.00004 -0.00004 -0.00003 0.00004 0.00022 -0.00012 -0.00008 -0.00004 -0.00003 0.00001 -0.00009 0.00011 0.00005 -0.00005 -0.00011 -0.00001 0.00015 0.00002 0.00001 0.00001 0.00004 0.00009 -0.00015 -0.00006 0.00006 0.00060 0.00052 0.00047 0.00146 0.00169 0.00160 -0.00005 0.00011 0.00006 0.00072 0.00087 0.00071 -0.00028 -0.00035 -0.00030 0.00120 0.00112 0.00118 -0.00096 -0.00103 -0.00100 -0.00104 -0.00112 -0.00108 -0.00101 -0.00109 -0.00106 -0.00041 -0.00054 -0.00045 -0.00021 -0.00034 -0.00025 -0.00021 -0.00034 -0.00026 -0.00016 -0.00023 -0.00013 -0.00009 -0.00016 -0.00005 -0.00015 -0.00021 -0.00011 0.00000 -0.00002 -0.00009 0.00014 0.00011 0.00005 0.00002 -0.00001 -0.00007 2.78725 1.88869 2.77792 1.88547 2.79901 1.88619 2.79967 1.86616 2.77225 1.92805 1.92911 2.91836 2.93149 2.09815 2.94797 2.09272 2.89677 2.08554 2.08902 2.08913 2.09283 2.09286 1.83577 1.82676 1.84105 1.92547 2.04091 2.03892 1.99411 1.83917 1.88479 1.92361 1.97617 1.92833 1.91006 1.89642 1.93294 1.84273 1.95913 1.92608 1.90310 1.89426 1.90351 1.84833 1.98105 1.89973 1.93192 2.01831 1.89713 1.91180 1.89161 1.87001 1.86951 1.83452 1.93541 1.92950 1.93469 1.91619 1.91250 -2.65908 -0.54222 1.54347 -0.78373 1.37576 -2.84983 1.52155 -0.64473 -2.72434 -2.88427 1.30721 -0.81765 1.31756 -0.81386 -2.85116 -1.13714 3.01463 0.97733 0.90994 -1.23384 2.92262 -1.14629 2.99312 0.86640 2.98744 0.84365 -1.28307 0.71405 2.83339 -1.28994 2.74349 -1.42035 0.73950 -1.38018 0.73916 2.89901 2.97538 -1.17344 0.83857 -1.18477 0.94959 2.96160 0.95500 3.08936 -1.18181 0.87401 2.96619 -1.20156 -1.24016 0.85202 2.96746 2.90083 -1.29017 0.82526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000023 0.003596 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607064e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 6 18 7 19 8 20 10 23 9 21 22 7 8 11 9 12 10 13 14 15 16 17 1.4748 0.9994 1.47 0.9977 1.4811 0.9981 1.4816 0.9875 1.4668 1.0202 1.0208 1.5442 1.5513 1.1103 1.5601 1.1074 1.5329 1.1036 1.1055 1.1055 1.1075 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 8 10 9 9 21 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 5 5 5 7 7 14 4 4 4 8 8 16 1 2 3 4 5 5 5 6 6 6 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 18 19 20 23 21 22 22 7 8 11 8 11 11 6 9 12 9 12 12 6 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 105.1713 104.679 105.482 110.3208 116.9551 116.8502 114.2629 105.3629 107.9888 110.2259 113.2367 110.4806 109.4361 108.659 110.7515 105.5784 112.237 110.3627 109.0442 108.5357 109.0649 105.9013 113.5107 108.8398 110.6879 115.6434 108.704 109.539 108.3728 107.1423 107.1142 105.1097 110.8886 110.5466 110.8584 109.7926 109.5747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 20 20 20 23 23 23 21 21 21 22 22 22 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 2 6 6 6 12 12 12 3 3 3 6 6 6 13 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 7 7 7 8 8 8 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 7 8 11 6 9 12 6 10 13 8 16 17 7 14 15 7 14 15 2 9 12 2 9 12 2 9 12 3 10 13 3 10 13 3 10 13 5 14 15 5 14 15 5 14 15 4 16 17 4 16 17 4 16 -152.388 -31.0965 88.4074 -44.9881 78.7288 -163.3746 87.1814 -36.9462 -156.0967 -165.298 74.8476 -46.8885 75.5068 -46.6105 -163.3425 -65.2217 172.661 55.929 52.1906 -70.6348 167.5112 -65.6177 171.5569 49.7029 171.2256 48.4002 -73.4538 40.9355 162.3725 -73.8821 157.2024 -81.3606 42.3848 -79.0667 42.3703 166.1157 170.4864 -67.22 48.0537 -67.877 54.4166 169.6903 54.7261 177.0197 -67.7066 50.077 169.9514 -68.8392 -71.0636 48.8109 170.0203 166.2044 -73.9212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.0578 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689519 0.000000 2.625461 4.035719 0.000000 4.524575 5.214313 2.473624 0.000000 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 1.13226 0.85959 0.93478 0.91020 1.15097 1.13689 1.17970 0.40495 0.36938 0.40273 1.13228 0.85955 0.94090 0.89880 1.34471 1.14305 0.97704 0.53356 0.37728 0.22880 1.13228 0.85954 0.93817 0.90944 1.21302 1.10491 1.14576 0.44528 0.34877 0.37314 1.13230 0.85954 0.94323 0.89600 1.01438 1.27140 1.17360 0.24639 0.48919 0.41204 1.15938 0.83105 0.84696 0.75089 1.17320 0.97985 0.91144 0.50581 0.17281 0.17725 1.17444 0.81403 0.74707 0.54820 0.89543 0.81219 0.84867 0.05609 0.11404 0.13291 1.17446 0.81403 0.74965 0.51670 0.90127 0.91031 0.73800 0.03292 0.17969 0.06286 1.17440 0.81403 0.74387 0.53575 0.83600 0.78738 0.94256 0.04524 0.04980 0.21072 1.17434 0.81424 0.72882 0.64805 0.87910 0.95625 0.79182 0.13550 0.24915 0.11304 1.17436 0.81427 0.74573 0.60850 0.76987 0.90557 0.93300 0.10200 0.15836 0.17404 0.51633 0.29090 0.51690 0.26236 0.50861 0.21556 0.50735 0.25001 0.50843 0.25116 0.51513 0.26162 0.51749 0.26246 0.46707 0.16118 0.47544 0.17274 0.47079 0.16729 0.51276 0.23067 0.51179 0.23306 0.48451 0.15523 3.2246 0.5039 -0.7618 3.3514 -69.0503 -60.4116 -63.8329 -0.4094 1.0630 -2.9088 -4.6187 4.0200 0.5987 -0.4094 1.0630 -2.9088 79.3810 -14.9259 -8.2600 15.1231 6.7320 28.5888 -4.4996 -7.5182 -14.0288 13.3018 -1610.0647 -299.6603 -392.0797 5.4243 -66.7014 9.9101 15.5401 -12.0259 17.4876 -288.8671 -407.5308 -126.0536 8.7960 14.4032 7.0337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705368 0.000000 2.664982 4.139623 0.000000 4.139927 5.092596 2.685025 0.000000 3.867371 3.820804 5.555834 4.962016 0.000000 1.474846 2.449069 2.461928 3.031511 3.176866 0.000000 2.401378 1.469960 3.818858 4.104395 2.562436 1.544238 0.000000 2.448459 3.038317 1.481101 2.393490 4.537610 1.551321 2.584870 0.000000 3.020487 2.493937 5.026685 5.099361 1.466817 2.577200 1.560085 3.966595 0.000000 3.815422 4.056165 2.454920 1.481559 4.831734 2.579469 3.327838 1.532900 4.629961 0.000000 2.130782 3.414562 2.868862 2.627162 2.800082 1.110312 2.194834 2.187625 2.745701 2.703688 0.000000 3.371523 2.064319 4.193322 3.928220 2.789240 2.191133 1.107390 2.766830 2.188061 3.002909 2.630213 0.000000 2.798175 2.598556 2.075403 3.363257 5.044937 2.174921 2.692588 1.103612 4.211288 2.182439 3.081567 2.837672 0.000000 2.635253 2.788402 5.049766 5.524737 2.100856 2.759219 2.177873 4.253602 1.105471 5.171356 2.955735 3.089031 4.512519 0.000000 3.891238 2.618533 5.897863 5.998755 2.111499 3.497569 2.161656 4.740674 1.105525 5.362384 3.793942 2.534362 4.783255 1.778634 0.000000 4.179872 3.858036 3.420021 2.142792 4.319530 2.763720 3.005666 2.187509 4.215572 1.107470 2.840403 2.352515 2.629466 4.958221 4.814448 0.000000 4.614064 4.675455 2.777152 2.138533 5.895100 3.523352 4.205369 2.173949 5.609325 1.107496 3.772594 3.814515 2.443802 6.150643 6.261735 1.809667 0.000000 0.999405 3.414871 2.009025 3.978292 4.733332 1.986321 3.208795 2.361878 3.987673 3.768925 2.540761 4.054252 2.760168 3.621008 4.870150 4.378618 4.425255 0.000000 2.129858 0.997674 3.909404 5.302034 4.142551 2.447249 1.974686 3.124521 2.772622 4.407983 3.454794 2.850141 2.736668 2.665512 3.054006 4.427858 5.032100 2.806390 0.000000 3.200976 4.860359 0.998104 2.085281 5.636651 2.823148 4.277614 1.994766 5.361660 2.418954 2.843813 4.559511 2.849663 5.420978 6.314516 3.439917 2.793374 2.580082 4.692744 0.000000 3.708035 4.332754 5.272564 4.582325 1.020241 3.095458 2.991316 4.465006 2.132875 4.743690 2.419482 3.322628 5.156383 2.414708 3.002239 4.402750 5.846582 4.459388 4.499982 5.210677 0.000000 4.609758 4.194116 5.968044 4.991838 1.020814 3.664916 2.917123 4.813014 2.132181 4.813633 3.268041 2.739220 5.295466 3.004463 2.476054 4.107962 5.829595 5.432917 4.708288 6.000524 1.714319 0.000000 5.126198 5.927278 3.516999 0.987524 5.633960 3.978706 4.929031 3.262741 5.901016 2.046071 3.532497 4.596792 4.129431 6.404662 6.755535 2.520490 2.349180 4.949486 6.211102 2.851562 5.258089 5.525599 0.000000 1.6967633 0.8214357 0.6988307 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3590 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.60D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.030472831411 -553.064963531351 -0.034490699939 -553.254282249613 -0.189318718262 -553.259900931485 -0.005618681872 -553.262698410425 -0.002797478939 -553.262750797781 -0.000052387356 -553.262756923592 -0.000006125811 -553.262732888558 0.000024035033 -553.262732882380 0.000000006179 -553.262733016725 -0.000000134345 -553.262733024494 -0.000000007769 -553.262733026694 -0.000000002200 -553.262733026706 -0.000000000012 -553.262733026726 -0.000000000020 -553.262733027 14 5.511865387093e+02 -2.513532730441e+03 8.014545477608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26864187e+00 1.98254247e-01 -2.99697824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008401371 -0.017813614 0.018916647 0.001382073 0.010749941 0.029227382 0.018279699 -0.029610481 0.012305417 0.026832236 -0.006821871 -0.016488624 -0.000447877 -0.003268001 0.006534566 0.000188923 0.011140045 0.000141667 -0.001785144 -0.001022426 -0.010760665 -0.017766105 0.009819680 0.005154896 -0.013133590 -0.002305248 -0.000104658 -0.006449555 0.012115656 -0.005237183 0.004231046 0.006816569 -0.005659594 -0.002446535 -0.005695485 -0.004501225 -0.005559326 -0.001319016 -0.010398303 0.003000347 0.005921684 -0.002447818 0.006238224 -0.000854592 -0.003641616 -0.004190043 0.001504535 0.004290954 -0.004006388 0.002690145 0.001281232 0.000424193 0.003873914 -0.004156948 0.001105229 -0.002038154 -0.003782359 -0.000603315 0.004505493 0.001314709 0.005061773 -0.011796187 -0.008181128 -0.003679101 0.013283977 -0.004359987 0.001724609 0.000123437 0.000552638 0.029610481 0.009501142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.280798654126 -553.280953729244 -0.000155075117 -553.280949683557 0.000004045687 -553.280960604998 -0.000010921441 -553.281196316774 -0.000235711776 -553.281196438874 -0.000000122101 -553.281196491912 -0.000000053038 -553.281196523821 -0.000000031908 -553.281196524712 -0.000000000891 -553.281196524769 -0.000000000058 -553.281196524776 -0.000000000007 -553.281196524770 0.000000000007 -553.281196525 12 5.507659130683e+02 -2.510754688344e+03 8.005502702591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -18.795000 -18.773692 -18.757238 -18.744160 -13.968377 -9.971953 -9.962795 -9.949736 -9.942171 -9.910555 -0.966981 -0.944681 -0.924374 -0.903239 -0.791864 -0.714975 -0.660868 -0.609303 -0.561164 -0.530734 -0.496672 -0.467392 -0.446754 -0.443393 -0.429608 -0.424620 -0.404997 -0.389139 -0.363790 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2.401678 2.480823 2.569623 2.684176 1.810693 1.731724 1.761444 1.642557 1.610467 1.514700 1.463871 1.507638 1.348752 1.559948 1.305254 1.671322 1.399468 1.573396 1.551629 1.564808 1.417907 2.163432 1.392079 1.992072 2.228143 2.048031 2.203654 2.255285 2.177831 2.255615 1.775558 1.640622 1.910488 1.425052 1.500461 1.596086 1.708802 1.509419 1.533326 1.446295 1.465473 1.474864 1.655678 1.762561 1.535940 1.595761 1.905138 1.726108 1.653331 1.485458 1.565649 1.594606 2.099893 1.580103 1.982411 1.489264 1.909753 1.652386 2.113238 2.097555 1.512114 2.217185 2.224231 2.191727 2.177513 1.880088 1.912289 2.124416 2.060907 2.449933 2.462419 2.565184 2.378562 2.343919 2.511905 2.365508 2.659545 2.807260 2.716981 3.034919 2.962478 2.734002 2.958486 2.955246 2.885281 3.000500 2.952747 3.060993 2.925568 2.758490 2.669750 2.674845 2.843499 2.710853 2.874178 2.741176 2.876350 2.883139 2.879289 3.193173 3.315302 3.019435 4.647034 4.964401 4.858163 4.790936 57.417363 57.405941 57.402785 57.384129 57.376300 80.073797 105.853021 105.848380 105.849417 105.847781 5.507659130683D+02 PT2923.100S Fri Jan 5 02:50:19 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 O O O O N C C C C C H H H H H H H H H H H H H -0.481444 -0.435953 -0.470316 -0.438068 -0.508636 -0.143066 -0.079918 -0.139746 -0.490322 -0.385687 0.192776 0.220742 0.275826 0.242636 0.240410 0.223248 0.220049 0.371751 0.351821 0.361914 0.256576 0.255151 0.360259 0.00000 -9.97195 -9.96279 -9.94974 -9.94217 -9.91056 -0.96698 -0.94468 -0.92437 -0.90324 -0.79186 -0.71498 -0.66087 -0.60930 -0.56116 -0.53073 -0.49667 -0.46739 -0.44675 -0.44339 -0.42961 -0.42462 -0.40500 -0.38914 -0.36379 -0.36211 -0.34106 -0.32492 -0.31101 -0.29625 -0.28320 -0.26861 -0.25603 -0.24654 -0.22132 -0.21690 -0.16621 -0.00078 0.04034 0.05562 0.07050 0.07770 0.10266 0.10475 0.11964 0.12603 0.12967 0.13707 0.14453 0.15908 0.16976 0.17364 0.18271 0.19668 0.20877 0.22331 0.22734 0.24484 0.25881 0.30256 0.30569 0.31079 0.33295 0.35783 0.37190 0.37856 0.39587 0.41416 0.42853 0.43105 0.44833 0.48052 0.49265 0.50993 0.55357 0.60130 0.61831 0.62592 0.65476 0.69222 0.71690 0.72738 0.76977 0.79784 0.80418 0.82372 0.83993 0.87934 0.88678 0.90437 0.91445 0.94862 0.96530 0.97863 0.98908 0.99947 1.01029 1.03008 1.07195 1.08301 1.09410 1.13730 1.16583 1.17280 1.24251 1.33403 1.35045 1.40953 1.59918 1.67102 1.70973 1.77628 22.41578 22.50253 22.60355 22.62856 22.64968 31.45739 41.43675 41.50800 41.52305 41.52585 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 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 -18.79500 -18.77369 -18.75724 -18.74416 -13.96838 -9.97195 -9.96279 -9.94974 -9.94217 -9.91056 -0.96698 -0.94468 -0.92437 -0.90324 -0.79186 -0.71498 -0.66087 -0.60930 -0.56116 -0.53073 -0.49667 -0.46739 -0.44675 -0.44339 -0.42961 -0.42462 -0.40500 -0.38914 -0.36379 -0.36211 -0.34106 -0.32492 -0.31101 -0.29625 -0.28320 -0.26861 -0.25603 -0.24654 -0.22132 -0.21690 -0.16621 -0.00078 0.04034 0.05562 0.07050 0.07770 0.10266 0.10475 0.11964 0.12603 0.12967 0.13707 0.14453 0.15908 0.16976 0.17364 0.18271 0.19668 0.20877 0.22331 0.22734 0.24484 0.25881 0.30256 0.30569 0.31079 0.33295 0.35783 0.37190 0.37856 0.39587 0.41416 0.42853 0.43105 0.44833 0.48052 0.49265 0.50993 0.55357 0.60130 0.61831 0.62592 0.65476 0.69222 0.71690 0.72738 0.76977 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12 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 1.13233 0.85951 0.93912 0.92558 1.13618 1.11687 1.18939 0.39634 0.36821 0.42643 1.13235 0.85948 0.94486 0.91574 1.33527 1.12370 0.97847 0.53193 0.35973 0.26619 1.13236 0.85947 0.94222 0.92977 1.17451 1.11647 1.14342 0.42204 0.38312 0.37852 1.13233 0.85957 0.93971 0.91649 1.20347 1.13220 1.10592 0.40453 0.43825 0.34744 1.15920 0.83138 0.82567 0.71682 1.21595 0.96705 0.92068 0.56837 0.17074 0.19794 1.17444 0.81405 0.74229 0.55218 0.88219 0.79349 0.87351 0.03579 0.08751 0.15046 1.17450 0.81401 0.74785 0.53095 0.89134 0.91325 0.72802 0.06248 0.17536 0.03225 1.17444 0.81400 0.74398 0.54906 0.83017 0.78758 0.93227 0.01077 0.07035 0.20853 1.17435 0.81425 0.73128 0.62425 0.88872 0.95853 0.77880 0.12779 0.24976 0.08528 1.17442 0.81423 0.74566 0.62875 0.93290 0.84515 0.80530 0.22303 0.11325 0.09790 0.51373 0.27512 0.51915 0.28284 0.51204 0.22182 0.51204 0.25682 0.51344 0.25009 0.51345 0.27310 0.51348 0.26010 0.46739 0.16421 0.47373 0.17241 0.47111 0.16130 0.50180 0.21741 0.50240 0.23229 0.48553 0.14920 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 O O O O N C C C C C H H H H H H H H H H H H H -0.489957 -0.447717 -0.481905 -0.479908 -0.573801 -0.105915 -0.070013 -0.121147 -0.433009 -0.380609 0.211142 0.198012 0.266139 0.231142 0.236464 0.213448 0.226420 0.368400 0.353862 0.367592 0.280790 0.265306 0.365264 0.00000 1.65161592e+00 6.24398592e-01 -1.29871218e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1980 1.5871 -3.3010 5.5712 -62.7404 -60.1965 -61.8743 3.8423 -6.0835 -4.8254 -1.1367 1.4072 -0.2705 3.8423 -6.0835 -4.8254 80.5446 -8.1467 -33.8065 17.7331 11.6783 -19.5751 17.7297 -2.6955 -18.5814 6.6701 -1355.7697 -299.7580 -483.3283 40.6789 -172.1839 15.2823 13.2487 -58.2837 2.5699 -256.9385 -327.0314 -140.2037 -18.0565 11.4717 30.0060 0 -553.2811965 2.397E-9 3.753E-5 -0.8450747,1.0462136,-0.2011389,2.8566407,-4.5229382,-3.587557 C01 [X(C5H13N1O4)] 1.6516159 0.6243986 -1.2987122 @ -0.000007867 -0.000074651 0.000025316 -0.000046175 0.000094716 0.000020177 0.000029250 -0.000035876 0.000015765 -0.000025574 0.000023648 0.000031890 -0.000005805 -0.000024310 -0.000128767 0.000069936 0.000053455 -0.000056798 -0.000042752 -0.000009987 -0.000047970 -0.000069608 0.000068541 -0.000033137 0.000018937 0.000044983 0.000121126 0.000031677 -0.000044588 -0.000040214 -0.000005900 -0.000012104 0.000023885 0.000004788 0.000009539 -0.000007730 0.000000015 0.000012969 0.000002816 0.000001932 0.000003458 -0.000013646 -0.000004735 -0.000010167 -0.000002996 -0.000021378 0.000004030 0.000005854 -0.000006054 0.000003121 0.000007342 0.000029830 -0.000027716 0.000031148 0.000028110 -0.000058151 0.000006646 0.000010931 -0.000005146 -0.000000865 -0.000000979 -0.000010822 0.000014002 0.000005789 -0.000005784 0.000024351 0.000005631 0.000000842 0.000001802 138.0578 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000229859 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26900.inp" -scrdir="/scratch/" chk=000229859-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 000229859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000150 0.000058 0.054694 0.012697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.143086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.1573023953 126 292 126 41 41 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 23 23 23 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 0 138.0578 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705368 0.000000 2.664982 4.139623 0.000000 4.139927 5.092596 2.685025 0.000000 3.867371 3.820804 5.555834 4.962016 0.000000 1.474845 2.449068 2.461929 3.031512 3.176865 0.000000 2.401378 1.469959 3.818857 4.104394 2.562436 1.544238 0.000000 2.448459 3.038317 1.481101 2.393490 4.537610 1.551322 2.584870 0.000000 3.020487 2.493936 5.026685 5.099361 1.466817 2.577200 1.560085 3.966595 0.000000 3.815422 4.056164 2.454920 1.481560 4.831734 2.579470 3.327838 1.532900 4.629961 0.000000 2.130782 3.414562 2.868861 2.627162 2.800082 1.110313 2.194834 2.187625 2.745701 2.703688 0.000000 3.371523 2.064319 4.193322 3.928220 2.789240 2.191133 1.107389 2.766829 2.188061 3.002908 2.630214 0.000000 2.798175 2.598555 2.075403 3.363257 5.044937 2.174921 2.692587 1.103612 4.211288 2.182439 3.081567 2.837671 0.000000 2.635253 2.788402 5.049766 5.524737 2.100856 2.759219 2.177874 4.253603 1.105472 5.171357 2.955735 3.089032 4.512519 0.000000 3.891237 2.618532 5.897862 5.998755 2.111499 3.497569 2.161656 4.740673 1.105525 5.362383 3.793942 2.534363 4.783254 1.778634 0.000000 4.179872 3.858036 3.420021 2.142792 4.319530 2.763721 3.005665 2.187510 4.215572 1.107470 2.840403 2.352515 2.629466 4.958221 4.814448 0.000000 4.614065 4.675455 2.777153 2.138534 5.895101 3.523352 4.205368 2.173949 5.609325 1.107497 3.772594 3.814515 2.443802 6.150644 6.261735 1.809667 0.000000 0.999405 3.414871 2.009024 3.978292 4.733332 1.986321 3.208795 2.361878 3.987673 3.768925 2.540762 4.054252 2.760167 3.621008 4.870150 4.378618 4.425255 0.000000 2.129858 0.997674 3.909404 5.302033 4.142552 2.447249 1.974686 3.124520 2.772622 4.407982 3.454794 2.850141 2.736667 2.665512 3.054006 4.427858 5.032100 2.806390 0.000000 3.200976 4.860360 0.998104 2.085281 5.636651 2.823149 4.277614 1.994767 5.361660 2.418954 2.843814 4.559511 2.849664 5.420978 6.314517 3.439918 2.793375 2.580083 4.692744 0.000000 3.708035 4.332753 5.272564 4.582325 1.020240 3.095458 2.991316 4.465007 2.132875 4.743691 2.419482 3.322628 5.156383 2.414708 3.002239 4.402751 5.846583 4.459389 4.499982 5.210677 0.000000 4.609757 4.194115 5.968043 4.991837 1.020814 3.664915 2.917123 4.813013 2.132180 4.813633 3.268041 2.739220 5.295466 3.004463 2.476054 4.107961 5.829595 5.432916 4.708288 6.000524 1.714319 0.000000 5.126197 5.927277 3.516998 0.987524 5.633959 3.978706 4.929030 3.262740 5.901015 2.046071 3.532496 4.596792 4.129430 6.404662 6.755534 2.520489 2.349180 4.949485 6.211101 2.851561 5.258088 5.525599 0.000000 C5H13NO4 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 0 138.0578 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/rA:23OOOONCCCCCHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s4s8;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6967631 0.8214358 0.6988308 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= 3741 NPrTT= 18777 LenC2= 3590 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.60D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.058199892433 -553.086617958453 -0.028418066020 -553.270872164078 -0.184254205625 -553.277898460423 -0.007026296345 -553.280905777136 -0.003007316713 -553.281001705459 -0.000095928323 -553.281007996157 -0.000006290698 -553.281179785085 -0.000171788928 -553.281179784319 0.000000000766 -553.281179946397 -0.000000162078 -553.281179961516 -0.000000015119 -553.281179962635 -0.000000001119 -553.281179962754 -0.000000000119 -553.281179962747 0.000000000007 -553.281179962757 -0.000000000010 -553.281179963 15 5.507658824380e+02 -2.510754647627e+03 8.005502828311e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33084253. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.84D-15 1.39D-09 XBig12= 6.68D+01 1.41D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.84D-15 1.39D-09 XBig12= 7.29D+00 3.99D-01. 69 vectors produced by pass 2 Test12= 4.84D-15 1.39D-09 XBig12= 1.31D-02 1.23D-02. 69 vectors produced by pass 3 Test12= 4.84D-15 1.39D-09 XBig12= 3.48D-06 1.83D-04. 34 vectors produced by pass 4 Test12= 4.84D-15 1.39D-09 XBig12= 2.21D-10 1.65D-06. 3 vectors produced by pass 5 Test12= 4.84D-15 1.39D-09 XBig12= 1.09D-14 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.928 2.221 76.598 -1.900 1.729 68.076 110.274 4.120 123.002 -7.035 2.803 114.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.300S Fri Jan 5 02:54:51 2018 -18.79501 -18.77369 -18.75724 -18.74417 -13.96837 -9.97196 -9.96279 -9.94973 -9.94217 -9.91056 -0.96698 -0.94468 -0.92437 -0.90324 -0.79186 -0.71497 -0.66087 -0.60930 -0.56116 -0.53073 -0.49668 -0.46739 -0.44675 -0.44339 -0.42960 -0.42462 -0.40500 -0.38914 -0.36378 -0.36210 -0.34106 -0.32493 -0.31101 -0.29625 -0.28320 -0.26861 -0.25603 -0.24654 -0.22133 -0.21691 -0.16620 -0.00078 0.04034 0.05562 0.07050 0.07770 0.10266 0.10474 0.11964 0.12603 0.12966 0.13707 0.14453 0.15908 0.16976 0.17364 0.18271 0.19668 0.20878 0.22331 0.22734 0.24483 0.25881 0.30255 0.30570 0.31076 0.33294 0.35780 0.37190 0.37856 0.39586 0.41413 0.42853 0.43103 0.44832 0.48050 0.49264 0.50994 0.55357 0.60130 0.61830 0.62593 0.65476 0.69222 0.71689 0.72738 0.76976 0.79784 0.80419 0.82371 0.83992 0.87934 0.88678 0.90436 0.91445 0.94863 0.96529 0.97863 0.98907 0.99947 1.01030 1.03009 1.07196 1.08301 1.09410 1.13731 1.16584 1.17281 1.24252 1.33405 1.35045 1.40953 1.59918 1.67103 1.70973 1.77628 22.41578 22.50253 22.60355 22.62856 22.64968 31.45739 41.43674 41.50801 41.52305 41.52585 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 O O O O N C C C C C H H H H H H H H H H H H H -0.489994 -0.447693 -0.481914 -0.479905 -0.573789 -0.105700 -0.070331 -0.121029 -0.432928 -0.380721 0.211098 0.198086 0.266069 0.231141 0.236471 0.213479 0.226430 0.368405 0.353871 0.367590 0.280784 0.265302 0.365278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N C C C C C -0.121590 -0.093822 -0.114324 -0.114627 -0.027703 0.105398 0.127755 0.145039 0.034684 0.059189 0.00000 1.56761670e+00 1.48506031e+00 3.76273446e-01 8.09275699e+01 2.22130140e+00 7.65984035e+01 -1.90028498e+00 1.72850849e+00 6.80762462e+01 -12.6729 -7.6561 -0.0005 -0.0001 0.0004 6.6137 45.8549 59.4011 104.2430 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 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