Gaussian 09 GINC-KIMIK2029 CBGUSER 000228930 EM64L-G09RevD.01 6-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 144.08709999999996 0 1 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15172.inp" -scrdir="/scratch/" chk=000228930.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 000228930 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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 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 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 10 11 10 5 6 9 7 8 10 7 12 13 8 14 15 16 17 18 19 20 21 22 23 24 25 1.3894 1.4535 1.2145 1.501 1.5011 1.493 1.4902 1.4931 1.408 1.542 1.1116 1.1112 1.5416 1.1113 1.112 1.1131 1.1153 1.1147 1.114 1.1023 1.1024 1.0999 1.0946 1.0959 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 5 5 6 7 7 8 3 3 3 7 7 12 3 3 3 8 8 14 4 4 4 5 5 16 4 4 4 6 6 18 3 3 3 20 20 21 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 5 5 5 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 11 11 11 11 11 11 11 6 9 9 8 10 10 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 2 4 4 23 24 25 24 25 25 115.1433 110.4815 110.3121 110.2843 112.1882 119.1498 115.6201 109.2173 107.974 113.3556 109.209 110.0447 106.9322 109.4572 113.3101 107.9335 110.0501 109.1165 106.8519 111.8041 109.8041 106.8887 110.5622 110.1538 107.4707 111.889 106.8215 109.5769 110.3548 110.4767 107.5658 108.9515 108.9404 115.1394 106.7722 108.3761 108.3433 122.4744 110.4841 126.8086 102.4616 110.3834 108.7439 112.1219 112.0576 110.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 4 23 24 25 7 12 13 7 12 13 8 14 15 8 14 15 20 21 22 20 21 22 5 16 17 5 16 17 6 18 19 6 18 19 1 2 1 2 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 19 -7.2164 167.5861 167.1777 47.6042 -74.0632 -60.1655 -178.8113 62.9205 177.6351 58.9893 -59.2789 59.8451 -63.3946 178.4912 -177.9391 58.8212 -59.2931 -60.8102 -176.9401 61.1505 176.8743 60.7444 -61.165 -53.1553 -176.257 67.4602 86.5011 -36.6006 -152.8834 52.7439 -68.1253 175.6334 -88.4248 150.706 34.4647 20.0019 -165.4755 158.3355 -27.1419 56.4204 179.0911 -62.2735 174.2933 -63.036 55.5994 -68.6149 54.0558 172.6911 -55.6308 63.1659 -178.0081 69.5167 -171.6866 -52.8606 -173.54 -54.7432 64.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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= 4465 NPrTT= 22428 LenC2= 4277 LenP2D= 14947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.87D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00186 0.00463 0.00502 0.00732 0.01000 0.01597 0.01704 0.01804 0.02626 0.04002 0.04485 0.04763 0.05337 0.05536 0.05931 0.06065 0.06837 0.06865 0.07270 0.07764 0.08707 0.08777 0.08828 0.08976 0.09019 0.09846 0.10105 0.10542 0.12714 0.14886 0.15908 0.16005 0.16025 0.16047 0.16068 0.16249 0.17134 0.17836 0.21515 0.24836 0.25250 0.26604 0.27226 0.28782 0.29108 0.30445 0.31334 0.31824 0.32091 0.32168 0.32217 0.32406 0.32433 0.32491 0.32707 0.32859 0.33050 0.33391 0.33430 0.33561 0.34198 0.34289 0.34502 0.37721 0.40235 0.45311 0.54968 0.79797 RFO step: Lambda=-2.21107135D-07. 1 2 3 0.00160925 0.00000353 0.00000000 0.00000335 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67199 2.79025 2.38606 2.80353 2.80520 2.78894 2.78968 2.78933 2.60206 2.91371 2.09011 2.11851 2.91045 2.11766 2.08971 2.07706 2.09529 2.09456 2.08184 2.08780 2.08766 2.11564 2.07848 2.08467 2.08484 1.99102 1.93526 1.96035 1.96129 2.00617 2.18500 2.09175 1.92911 1.89642 1.94682 1.90415 1.90305 1.88331 1.92625 1.94807 1.89645 1.90292 1.90526 1.88401 1.91810 1.90454 1.90327 1.93576 1.89901 1.90283 1.91913 1.90599 1.88998 1.90418 1.94117 1.90303 1.91365 1.91339 1.97846 1.88492 1.88555 1.88539 2.14422 1.94375 2.19522 1.82645 1.93101 1.92980 1.93818 1.93729 1.90072 -0.00433 3.13931 3.12454 1.03574 -1.07153 -1.02996 -3.11885 1.09039 3.04265 0.95376 -1.12018 1.03218 -1.08687 3.12073 -3.04095 1.12319 -0.95239 -1.01304 -3.07952 1.09551 3.07364 1.00716 -1.10099 -0.92852 -3.05467 1.15169 2.23800 0.11185 -1.96498 0.93277 -1.15605 3.05698 -2.23231 1.96206 -0.10810 -0.00925 3.13447 -3.12478 0.01893 0.95122 3.05866 -1.13159 3.03545 -1.14030 0.95263 -1.19481 0.91263 3.00556 -0.95716 1.13276 -3.05055 1.18848 -3.00479 -0.90492 -3.04038 -0.95046 1.14941 0.00004 -0.00004 -0.00018 -0.00012 -0.00011 -0.00008 -0.00007 -0.00005 -0.00004 0.00005 0.00001 0.00001 0.00007 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00005 -0.00010 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00019 -0.00028 -0.00056 -0.00052 -0.00027 -0.00028 -0.00025 -0.00009 0.00039 0.00003 -0.00002 0.00040 -0.00004 0.00002 -0.00003 0.00009 0.00006 -0.00002 0.00003 0.00003 -0.00015 -0.00003 0.00001 -0.00006 0.00016 0.00040 0.00052 0.00059 -0.00006 0.00006 0.00002 -0.00006 0.00026 0.00031 -0.00038 0.00004 -0.00019 -0.00008 0.00031 0.00024 0.00003 -0.00044 -0.00007 0.00029 0.00012 0.00002 -0.00019 -0.00038 0.00014 0.00013 0.00012 0.00023 -0.00032 -0.00020 0.00006 0.00003 0.00002 0.00022 -0.00022 -0.00003 -0.00004 -0.00008 -0.00014 0.00021 -0.00008 -0.00012 0.00002 -0.00008 0.00022 0.00003 -0.00013 -0.00049 0.00444 0.00464 0.00466 0.00034 0.00068 0.00056 -0.00117 -0.00083 -0.00094 -0.00013 -0.00032 -0.00057 0.00135 0.00116 0.00090 0.00034 0.00057 0.00047 -0.00109 -0.00086 -0.00096 0.00037 0.00035 0.00009 -0.00100 -0.00103 -0.00128 -0.00023 0.00001 -0.00026 0.00106 0.00130 0.00104 0.00021 -0.00016 -0.00123 -0.00160 -0.00050 -0.00028 -0.00046 -0.00045 -0.00023 -0.00042 -0.00088 -0.00066 -0.00084 0.00015 0.00018 -0.00009 0.00051 0.00053 0.00027 0.00019 0.00021 -0.00005 0.00010 0.00002 -0.00001 -0.00007 -0.00012 -0.00013 0.00002 0.00001 0.00002 -0.00005 0.00002 0.00006 -0.00002 0.00009 -0.00001 0.00007 -0.00006 0.00000 0.00002 0.00000 0.00000 0.00010 0.00002 0.00003 0.00002 0.00006 0.00003 0.00012 0.00007 0.00007 -0.00008 0.00000 0.00015 0.00008 -0.00003 0.00003 -0.00021 -0.00002 0.00010 0.00002 0.00002 -0.00010 0.00002 -0.00006 -0.00008 0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00013 0.00000 0.00003 0.00011 0.00001 -0.00002 0.00005 0.00007 -0.00001 0.00003 -0.00008 -0.00007 0.00021 -0.00020 -0.00001 0.00011 0.00010 0.00014 -0.00018 -0.00011 -0.00006 0.00000 0.00026 0.00122 0.00131 0.00123 0.00022 0.00005 0.00004 0.00002 -0.00016 -0.00017 -0.00011 -0.00006 -0.00001 0.00012 0.00017 0.00022 0.00021 0.00010 0.00014 0.00003 -0.00009 -0.00004 -0.00002 0.00000 -0.00006 0.00065 0.00067 0.00062 0.00013 0.00008 0.00008 -0.00050 -0.00056 -0.00056 -0.00048 -0.00021 0.00022 0.00050 -0.00018 -0.00014 -0.00015 0.00002 0.00007 0.00006 -0.00010 -0.00006 -0.00007 -0.00005 -0.00007 -0.00001 -0.00003 -0.00004 0.00001 -0.00015 -0.00016 -0.00011 0.00017 -0.00017 -0.00029 -0.00064 -0.00064 -0.00040 -0.00026 -0.00024 -0.00007 0.00034 0.00005 0.00004 0.00037 0.00005 0.00000 0.00004 0.00003 0.00006 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00004 -0.00005 0.00023 0.00043 0.00064 0.00065 0.00001 -0.00002 0.00002 0.00010 0.00033 0.00028 -0.00035 -0.00017 -0.00021 0.00001 0.00033 0.00026 -0.00007 -0.00042 -0.00013 0.00021 0.00021 0.00002 -0.00021 -0.00037 0.00014 0.00000 0.00012 0.00026 -0.00021 -0.00020 0.00004 0.00008 0.00009 0.00021 -0.00018 -0.00011 -0.00012 0.00014 -0.00034 0.00020 0.00003 -0.00002 0.00015 -0.00026 0.00011 -0.00002 -0.00013 -0.00022 0.00565 0.00595 0.00589 0.00056 0.00072 0.00060 -0.00115 -0.00099 -0.00111 -0.00023 -0.00038 -0.00058 0.00147 0.00132 0.00112 0.00055 0.00067 0.00061 -0.00107 -0.00095 -0.00101 0.00035 0.00034 0.00004 -0.00035 -0.00036 -0.00067 -0.00010 0.00008 -0.00018 0.00056 0.00075 0.00048 -0.00027 -0.00037 -0.00101 -0.00111 -0.00068 -0.00041 -0.00061 -0.00043 -0.00016 -0.00036 -0.00098 -0.00071 -0.00091 0.00010 0.00011 -0.00010 0.00048 0.00049 0.00028 0.00004 0.00005 -0.00016 2.67216 2.79008 2.38577 2.80289 2.80455 2.78854 2.78942 2.78910 2.60199 2.91405 2.09015 2.11855 2.91082 2.11771 2.08971 2.07710 2.09532 2.09462 2.08185 2.08783 2.08769 2.11559 2.07848 2.08471 2.08479 1.99125 1.93568 1.96099 1.96194 2.00618 2.18498 2.09177 1.92921 1.89675 1.94711 1.90380 1.90288 1.88310 1.92626 1.94840 1.89671 1.90285 1.90484 1.88388 1.91831 1.90475 1.90329 1.93555 1.89863 1.90297 1.91913 1.90610 1.89024 1.90397 1.94098 1.90307 1.91373 1.91348 1.97867 1.88474 1.88545 1.88527 2.14435 1.94342 2.19542 1.82648 1.93100 1.92996 1.93792 1.93740 1.90069 -0.00446 3.13909 3.13020 1.04169 -1.06564 -1.02940 -3.11812 1.09099 3.04150 0.95278 -1.12129 1.03195 -1.08725 3.12015 -3.03948 1.12451 -0.95127 -1.01249 -3.07885 1.09612 3.07257 1.00622 -1.10200 -0.92817 -3.05433 1.15173 2.23765 0.11148 -1.96564 0.93267 -1.15596 3.05680 -2.23175 1.96281 -0.10762 -0.00952 3.13410 -3.12579 0.01783 0.95054 3.05824 -1.13220 3.03502 -1.14046 0.95228 -1.19579 0.91191 3.00465 -0.95706 1.13287 -3.05065 1.18895 -3.00430 -0.90464 -3.04034 -0.95041 1.14925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000030 0.009186 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.398284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 10 11 10 5 6 9 7 8 10 7 12 13 8 14 15 16 17 18 19 20 21 22 23 24 25 1.414 1.4765 1.2626 1.4836 1.4844 1.4758 1.4762 1.4761 1.377 1.5419 1.106 1.1211 1.5401 1.1206 1.1058 1.0991 1.1088 1.1084 1.1017 1.1048 1.1047 1.1196 1.0999 1.1032 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 5 5 6 7 7 8 3 3 3 7 7 12 3 3 3 8 8 14 4 4 4 5 5 16 4 4 4 6 6 18 3 3 3 20 20 21 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 5 5 5 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 11 11 11 11 11 11 11 6 9 9 8 10 10 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 2 4 4 23 24 25 24 25 25 114.0771 110.882 112.3199 112.3735 114.9452 125.1913 119.8483 110.5298 108.657 111.5448 109.0997 109.0369 107.9057 110.3659 111.6162 108.6586 109.0293 109.1636 107.9459 109.8988 109.1221 109.0493 110.911 108.8051 109.024 109.9582 109.205 108.288 109.1013 111.2209 109.0356 109.644 109.6292 113.3573 107.9981 108.0342 108.0248 122.8545 111.3688 125.7766 104.6477 110.639 110.5696 111.0496 110.9983 108.9031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 4 23 24 25 7 12 13 7 12 13 8 14 15 8 14 15 20 21 22 20 21 22 5 16 17 5 16 17 6 18 19 6 18 19 1 2 1 2 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 -0.2481 179.8693 179.0232 59.3437 -61.3939 -59.0122 -178.6967 62.475 174.3311 54.6466 -64.1817 59.1396 -62.2732 178.8048 -174.2334 64.3539 -54.5681 -58.0431 -176.4436 62.768 176.1067 57.7062 -63.0822 -53.2002 -175.0199 65.987 128.228 6.4083 -112.5848 53.4436 -66.2367 175.1518 -127.9021 112.4176 -6.1939 -0.5297 179.5918 -179.0366 1.0849 54.5011 175.2482 -64.8355 173.9185 -65.3344 54.5819 -68.4574 52.2897 172.206 -54.8412 64.9022 -174.7839 68.0947 -172.1619 -51.8481 -174.2008 -54.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284193 0.000000 4.473014 4.633193 0.000000 2.298286 2.346582 2.908550 0.000000 3.444740 4.307278 1.501042 2.511025 0.000000 4.246750 3.675415 1.501055 2.514380 2.466387 0.000000 2.658783 3.643839 2.480811 1.490188 1.541954 2.912101 0.000000 3.635137 2.857175 2.484232 1.493074 2.913281 1.541622 2.475974 0.000000 5.573212 5.746096 1.492972 4.310973 2.457224 2.456820 3.813020 3.815008 0.000000 1.389426 1.214489 3.885393 1.407983 3.301875 3.274523 2.499416 2.455545 5.094455 0.000000 1.453482 2.678958 5.820884 3.620653 4.808940 5.455229 4.110244 4.845423 6.819090 2.399839 0.000000 4.200973 5.352720 2.125712 3.458922 1.111625 3.417891 2.177441 3.904132 2.670874 4.282677 5.534665 0.000000 3.096890 4.063790 2.193238 2.843036 1.111176 2.792302 2.187892 3.369848 2.755427 3.151030 4.281464 1.786031 0.000000 4.038695 3.335553 2.192811 2.853733 2.795500 1.111325 3.377915 2.187780 2.750738 3.128576 5.056480 3.804566 2.664234 0.000000 5.314163 4.470999 2.125446 3.461137 3.417791 1.111964 3.899601 2.176201 2.672392 4.245976 6.483049 4.235166 3.803941 1.785495 0.000000 2.232240 3.870954 3.455298 2.140903 2.195928 3.918777 1.113052 3.436268 4.642430 2.656979 3.580723 2.545506 2.500398 4.203750 4.955445 0.000000 3.609158 4.427604 2.753583 2.104824 2.192401 3.329689 1.115319 2.752149 4.120436 3.352203 5.036100 2.491867 3.110746 4.060970 4.119231 1.796721 0.000000 4.399908 3.778724 2.767988 2.105972 3.342933 2.194225 2.757225 1.114702 4.133648 3.315285 5.668077 4.139572 4.064333 3.111115 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0.03612 -0.24745 0.10582 0.02231 -0.20631 -1.09017 1.44179 0.03687 -0.23614 -0.28126 -0.37656 -0.08556 -0.08515 -0.03686 -0.19964 -0.09340 -0.11770 0.28881 0.05842 0.14296 0.21783 -0.04948 -0.20599 -0.07200 -0.10977 0.14263 -0.10144 0.02021 -0.28880 -0.03727 -0.34308 -0.06696 -0.32731 -0.07204 -0.01956 -0.07872 0.03907 -0.03056 -0.16132 0.58473 -0.05663 0.29068 -0.21045 -0.37171 -1.01420 -0.02469 0.29394 -1.21710 -0.27799 -0.04253 0.01358 -0.01560 0.01903 0.10728 -0.39405 0.75880 -1.34961 0.39771 0.91280 -1.20600 -0.29615 0.13842 0.03182 0.13206 0.06361 0.00998 0.05981 0.16943 -0.08881 0.20072 0.52260 0.33781 0.00597 -0.06792 -0.16450 -0.00514 -0.00906 -0.00277 0.00176 -0.01655 -0.00231 0.05860 -0.00880 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13231 0.85939 0.94493 0.87694 1.06822 1.13549 1.24424 0.26625 0.33496 0.43561 1.13242 0.85927 0.96903 0.83195 1.18224 1.12708 1.11223 0.38185 0.28460 0.37164 1.15954 0.83075 0.84271 0.76497 0.93484 0.88571 1.14793 0.10324 0.04679 0.35408 1.15932 0.83095 0.83085 0.71930 0.97443 0.94554 1.12324 0.13770 0.07370 0.33162 1.17435 0.81420 0.73345 0.61637 0.85715 0.85489 0.91400 0.11465 0.12865 0.16680 1.17435 0.81420 0.73321 0.61798 0.89243 0.82575 0.90828 0.14334 0.09625 0.16401 1.17432 0.81419 0.73107 0.65126 0.90466 0.81033 0.91705 0.11578 0.11954 0.15842 1.17432 0.81420 0.73032 0.65187 0.85085 0.85422 0.92542 0.09942 0.13905 0.17080 1.17429 0.81430 0.73590 0.68056 0.85628 0.94610 0.87857 0.14271 0.22490 0.16829 1.17445 0.81432 0.79818 0.14241 0.85741 0.83089 0.81267 0.06660 0.08382 0.14224 1.17434 0.81431 0.75334 0.66081 0.73540 0.98524 0.92477 0.07589 0.19492 0.18048 0.51243 0.27294 0.51247 0.28073 0.51257 0.28005 0.51206 0.27106 0.50469 0.25144 0.50909 0.26876 0.50945 0.26149 0.50452 0.24990 0.51395 0.25983 0.51387 0.25959 0.51549 0.28480 0.51619 0.25793 0.51148 0.24309 0.51568 0.25081 -1.1800 1.9201 -0.8627 2.4132 -62.6263 -66.8933 -66.6217 6.4825 1.1023 -1.7717 2.7541 -1.5129 -1.2413 6.4825 1.1023 -1.7717 41.0102 4.8169 -5.5041 -8.4024 16.1232 -17.5520 9.2447 0.7429 3.1354 -4.4367 -1702.3750 -488.2417 -289.4105 40.1709 24.4572 9.4165 11.3664 -0.1620 18.4426 -386.1060 -357.4757 -132.0753 -9.7921 0.8888 0.7041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351735 0.000000 4.892415 4.971010 0.000000 2.305230 2.350139 2.862601 0.000000 3.947932 4.681529 1.483565 2.471042 0.000000 4.643578 4.050828 1.484446 2.470364 2.444283 0.000000 2.745163 3.711201 2.486508 1.476233 1.541869 2.909695 0.000000 3.693775 2.861313 2.483329 1.476052 2.907152 1.540143 2.489173 0.000000 6.187827 6.267980 1.475843 4.274113 2.458075 2.459579 3.814905 3.812631 0.000000 1.413955 1.262648 4.174432 1.376953 3.632759 3.586999 2.533415 2.469383 5.523380 0.000000 1.476535 2.716574 6.305784 3.641344 5.380080 5.908657 4.221655 4.892317 7.573141 2.425465 0.000000 4.644435 5.675208 2.115213 3.419692 1.106038 3.395314 2.171800 3.897953 2.656366 4.550680 6.072116 0.000000 3.874996 4.638745 2.163165 2.788836 1.121066 2.748055 2.182147 3.342386 2.782430 3.661403 5.177044 1.800709 0.000000 4.613111 3.960329 2.164483 2.784861 2.747509 1.120617 3.341061 2.180205 2.786397 3.609773 5.748686 3.755028 2.574999 0.000000 5.646646 4.766120 2.115839 3.419513 3.394958 1.105824 3.901522 2.170956 2.657508 4.488281 6.867973 4.215496 3.754245 1.800632 0.000000 2.248733 3.895797 3.442670 2.109601 2.189797 3.883392 1.099135 3.418283 4.636519 2.634044 3.652948 2.553990 2.476977 4.117458 4.926027 0.000000 3.423952 4.296645 2.765150 2.115918 2.170006 3.343274 1.108780 2.793345 4.094795 3.193158 4.856109 2.456725 3.091730 4.044588 4.147119 1.797775 0.000000 4.267612 3.538494 2.766039 2.117456 3.344003 2.172057 2.797456 1.108395 4.096006 3.139415 5.483431 4.146319 4.048125 3.092333 2.459724 3.791385 2.645579 0.000000 3.908105 2.377986 3.444912 2.100695 3.881386 2.194086 3.413334 1.101665 4.641559 2.514345 4.850353 4.923653 4.118184 2.478410 2.562616 4.200966 3.784710 1.799647 0.000000 6.631560 7.022128 2.120146 4.864418 2.695537 3.411187 4.088456 4.597217 1.104815 6.145431 8.057074 2.416611 3.133313 3.799910 3.656566 4.797761 4.222178 4.749187 5.529009 0.000000 6.951895 6.727727 2.119903 4.863275 3.409811 2.694174 4.600469 4.084644 1.104742 6.124406 8.321803 3.656800 3.794900 3.133227 2.414932 5.525544 4.750237 4.223107 4.802532 1.787548 0.000000 6.302512 6.374519 2.177532 4.594605 2.795512 2.799505 4.241700 4.242378 1.119550 5.688303 7.597705 3.080268 2.654134 2.661707 3.084817 4.921231 4.758556 4.762109 4.929206 1.799959 1.799794 0.000000 2.052133 3.787752 6.851729 4.357200 5.749688 6.650234 4.619514 5.722785 8.069419 3.313900 1.099886 6.282476 5.517919 6.493775 7.663927 3.827914 5.221297 6.275159 5.811048 8.434457 8.903761 8.077621 0.000000 2.131993 2.678927 6.526390 3.982145 5.679380 5.971343 4.729983 5.087245 7.699134 2.708811 1.103162 6.463897 5.293065 5.617920 6.903111 4.252057 5.509210 5.836770 4.884345 8.278568 8.425231 7.582065 1.816130 0.000000 2.131194 2.709171 6.808920 3.989597 6.022138 6.308910 4.722369 5.092906 8.160304 2.723061 1.103250 6.739048 5.963078 6.263917 7.178084 4.282957 5.176200 5.535818 4.932972 8.675401 8.821946 8.283074 1.815644 1.795191 0.000000 2.6123304 0.5884075 0.5139449 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= 136 136 137 137 137 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 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= 4465 NPrTT= 22428 LenC2= 4231 LenP2D= 14756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.78D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.174657841257 -534.140580000385 0.034077840873 -534.320072692830 -0.179492692446 -534.311510626520 0.008562066310 -534.374179648438 -0.062669021917 -534.394881993523 -0.020702345085 -534.395178161592 -0.000296168069 -534.395206796412 -0.000028634820 -534.395208700936 -0.000001904524 -534.394989889926 0.000218811010 -534.394990162036 -0.000000272111 -534.394990164690 -0.000000002654 -534.394990399443 -0.000000234753 -534.394990417020 -0.000000017577 -534.394990417518 -0.000000000498 -534.394990417599 -0.000000000081 -534.394990417605 -0.000000000006 -534.394990418 17 5.320489764278e+02 -2.595921182565e+03 8.555378081267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64266775e-01 7.55425268e-01 -3.39420366e-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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007339048 0.013906876 0.003769027 0.020842060 -0.058087814 -0.023131281 0.002903489 0.000939075 -0.017558241 -0.004380262 0.000601197 -0.020505728 -0.006764466 -0.001617996 0.011164883 -0.006730807 0.001806802 0.010612163 0.005215015 0.007533929 0.011824550 0.004367487 -0.009164520 0.010785473 -0.004556540 -0.000931911 0.016718919 -0.026670125 0.040729581 0.034582852 -0.000719350 0.005446995 -0.002292059 0.001271336 -0.002738409 0.000176476 0.002066914 -0.002610411 -0.004317308 0.002727446 0.002802335 -0.003826542 0.002260342 0.002313569 0.000593983 -0.004739955 -0.007705284 -0.000796617 -0.000660887 -0.000340515 -0.006431967 -0.000176738 0.000897290 -0.006275429 -0.001091953 0.007843014 0.000434570 -0.000055930 0.002406259 -0.000135972 -0.000662487 -0.002194473 -0.000522025 0.005799038 -0.000008200 -0.008836375 0.006682124 0.002021583 -0.003107623 0.002880735 -0.002263035 -0.003652424 0.007532562 -0.001585938 0.000726696 0.058087814 0.011898463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.405200486845 -534.405266965538 -0.000066478693 -534.405487696892 -0.000220731354 -534.405486952858 0.000000744034 -534.405488243917 -0.000001291059 -534.405488277192 -0.000000033275 -534.405488350691 -0.000000073499 -534.405488351634 -0.000000000943 -534.405488351750 -0.000000000116 -534.405488351755 -0.000000000005 -534.405488352 10 5.318748782008e+02 -2.573194413943e+03 8.442877419557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.01152 0.46369 0.41278 0.00681 -0.06019 -0.16813 0.00225 -0.00758 -0.00421 -0.00827 -0.01310 -0.00527 0.06171 0.00750 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13237 0.85936 0.94711 0.89075 1.01557 1.12795 1.27878 0.23453 0.35436 0.47694 1.13251 0.85921 0.97067 0.85728 1.21923 1.07715 1.08887 0.40195 0.28818 0.41152 1.15941 0.83091 0.83388 0.73429 0.90377 0.89472 1.20870 0.05831 0.03891 0.40616 1.15913 0.83119 0.81733 0.67048 0.96140 0.95676 1.17931 0.09899 0.07644 0.38963 1.17434 0.81421 0.73280 0.61982 0.85932 0.85492 0.91508 0.07345 0.11997 0.19360 1.17434 0.81421 0.73290 0.62094 0.88585 0.83385 0.91011 0.09930 0.09668 0.19022 1.17429 0.81421 0.73279 0.63763 0.90028 0.81358 0.93071 0.08447 0.10975 0.17671 1.17429 0.81420 0.73217 0.63687 0.86112 0.84647 0.93699 0.06840 0.12211 0.18485 1.17430 0.81432 0.73497 0.68324 0.82128 0.94816 0.90596 0.10883 0.22739 0.19505 1.17451 0.81443 0.79760 0.13784 0.85260 0.82281 0.79799 0.06242 0.07715 0.15768 1.17438 0.81434 0.75151 0.66389 0.69031 0.97795 0.95758 0.06585 0.19551 0.19835 0.51465 0.27041 0.50913 0.30183 0.50921 0.29842 0.51456 0.26943 0.50927 0.23732 0.51175 0.26993 0.51191 0.26516 0.50716 0.24049 0.51298 0.26295 0.51292 0.26222 0.50874 0.30139 0.51386 0.26207 0.51054 0.25035 0.51076 0.25058 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 N N C C C C C C C H H H H H H H H H H H H H H -0.317728 -0.306569 -0.069056 -0.140665 -0.357502 -0.358396 -0.374430 -0.377470 -0.613529 0.304987 -0.489661 0.214945 0.189045 0.192363 0.216002 0.253406 0.218320 0.222933 0.252349 0.224072 0.224854 0.189875 0.224072 0.239116 0.238665 0.00000 -6.59468621e-01 7.83118272e-01 -1.74419860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6762 1.9905 -0.4433 2.6397 -60.6295 -67.6541 -67.0747 6.9398 1.4970 -1.1932 4.4899 -2.5346 -1.9553 6.9398 1.4970 -1.1932 36.9548 3.4438 2.2921 -13.0059 20.0011 -11.4392 10.0058 -2.0283 4.4599 -3.4121 -2006.9905 -485.2332 -171.0379 65.2455 -8.0106 16.2661 4.5086 -8.6945 5.6158 -456.2505 -411.4650 -114.5690 -10.2500 -6.1149 -3.0356 0 -534.4054884 8.239E-9 6.137E-5 3.3381261,-1.8844404,-1.4536857,5.1595378,1.1129761,-0.8871004 C01 [X(C7H14N2O2)] -0.6594686 0.7831183 -0.1744199 @ 0.000017735 0.000042195 -0.000025222 -0.000076983 0.000164274 0.000046351 0.000070015 -0.000003658 -0.000174186 -0.000028823 0.000048401 0.000035748 -0.000163246 -0.000127597 0.000039975 -0.000121941 0.000154390 0.000020359 0.000114534 -0.000071544 0.000007353 0.000114687 0.000021896 0.000015506 0.000093050 -0.000017300 0.000057664 0.000052683 -0.000251209 -0.000029998 -0.000049947 0.000016591 0.000035337 0.000015205 0.000019597 -0.000001609 0.000013142 0.000017972 -0.000002485 0.000008497 -0.000021364 -0.000013906 0.000027944 -0.000016799 0.000001782 -0.000005489 0.000022785 -0.000013841 -0.000024434 0.000000953 -0.000001507 -0.000012168 -0.000005012 0.000012910 -0.000017390 -0.000008811 -0.000003794 -0.000016143 -0.000004566 -0.000005102 -0.000011842 -0.000003403 -0.000007538 -0.000013466 -0.000003752 0.000006356 0.000003147 0.000004865 0.000002294 0.000008132 0.000014690 -0.000000797 0.000003103 0.000006407 -0.000001648 144.08709999999996 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228930 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15823.inp" -scrdir="/scratch/" chk=000228930-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 000228930 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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 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| 0.000288 0.000073 0.023233 0.004883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.6263301370 138 320 138 43 43 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 0 144.08709999999996 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351735 0.000000 4.892414 4.971009 0.000000 2.305229 2.350138 2.862601 0.000000 3.947931 4.681529 1.483565 2.471042 0.000000 4.643578 4.050828 1.484446 2.470365 2.444283 0.000000 2.745162 3.711200 2.486508 1.476233 1.541869 2.909696 0.000000 3.693774 2.861313 2.483328 1.476052 2.907151 1.540143 2.489173 0.000000 6.187826 6.267979 1.475843 4.274113 2.458075 2.459579 3.814905 3.812631 0.000000 1.413955 1.262648 4.174432 1.376953 3.632759 3.586999 2.533415 2.469382 5.523380 0.000000 1.476535 2.716574 6.305784 3.641344 5.380079 5.908658 4.221655 4.892317 7.573141 2.425466 0.000000 4.644435 5.675208 2.115213 3.419692 1.106038 3.395314 2.171800 3.897953 2.656366 4.550680 6.072116 0.000000 3.874996 4.638745 2.163165 2.788836 1.121066 2.748055 2.182147 3.342386 2.782430 3.661403 5.177044 1.800709 0.000000 4.613111 3.960329 2.164483 2.784861 2.747509 1.120617 3.341061 2.180205 2.786398 3.609772 5.748686 3.755028 2.575000 0.000000 5.646646 4.766119 2.115839 3.419513 3.394957 1.105824 3.901522 2.170955 2.657508 4.488281 6.867973 4.215496 3.754245 1.800632 0.000000 2.248732 3.895796 3.442669 2.109600 2.189797 3.883392 1.099134 3.418282 4.636518 2.634044 3.652948 2.553989 2.476976 4.117458 4.926026 0.000000 3.423951 4.296645 2.765149 2.115918 2.170006 3.343274 1.108779 2.793344 4.094795 3.193158 4.856109 2.456724 3.091729 4.044588 4.147119 1.797775 0.000000 4.267612 3.538494 2.766039 2.117456 3.344002 2.172057 2.797456 1.108396 4.096005 3.139416 5.483431 4.146318 4.048125 3.092333 2.459723 3.791385 2.645579 0.000000 3.908105 2.377986 3.444911 2.100695 3.881385 2.194086 3.413334 1.101664 4.641558 2.514345 4.850353 4.923652 4.118183 2.478410 2.562616 4.200966 3.784709 1.799647 0.000000 6.631559 7.022128 2.120146 4.864418 2.695537 3.411186 4.088456 4.597217 1.104814 6.145431 8.057074 2.416611 3.133313 3.799910 3.656565 4.797761 4.222178 4.749187 5.529008 0.000000 6.951895 6.727727 2.119904 4.863275 3.409811 2.694174 4.600469 4.084644 1.104743 6.124406 8.321803 3.656800 3.794900 3.133228 2.414932 5.525544 4.750237 4.223107 4.802531 1.787548 0.000000 6.302512 6.374519 2.177532 4.594605 2.795512 2.799505 4.241701 4.242377 1.119550 5.688303 7.597705 3.080269 2.654135 2.661707 3.084816 4.921231 4.758556 4.762109 4.929205 1.799959 1.799795 0.000000 2.052134 3.787752 6.851728 4.357200 5.749688 6.650234 4.619514 5.722785 8.069419 3.313900 1.099886 6.282475 5.517919 6.493776 7.663927 3.827914 5.221296 6.275160 5.811048 8.434457 8.903762 8.077622 0.000000 2.131993 2.678927 6.526390 3.982145 5.679380 5.971342 4.729982 5.087244 7.699133 2.708811 1.103162 6.463897 5.293065 5.617919 6.903110 4.252056 5.509210 5.836771 4.884345 8.278568 8.425231 7.582065 1.816131 0.000000 2.131194 2.709171 6.808920 3.989596 6.022137 6.308910 4.722369 5.092906 8.160303 2.723061 1.103250 6.739047 5.963078 6.263917 7.178084 4.282956 5.176200 5.535819 4.932972 8.675401 8.821946 8.283074 1.815644 1.795191 0.000000 C7H14N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:9,11,5,6,7,8,10,3,4,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:25OO1NNCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6123307 0.5884076 0.5139450 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= 4465 NPrTT= 22428 LenC2= 4231 LenP2D= 14756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.78D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.180009320498 -534.242146609069 -0.062137288571 -534.293494512378 -0.051347903308 -533.952553150489 0.340941361889 -534.380024085174 -0.427470934686 -534.403997803690 -0.023973718516 -534.405204996776 -0.001207193087 -534.405240726085 -0.000035729309 -534.405248304914 -0.000007578828 -534.405461558744 -0.000213253831 -534.405461905875 -0.000000347131 -534.405461853146 0.000000052729 -534.405461976011 -0.000000122865 -534.405461984548 -0.000000008537 -534.405461985216 -0.000000000669 -534.405461985271 -0.000000000055 -534.405461985278 -0.000000000006 -534.405461985 17 5.318749807536e+02 -2.573194539920e+03 8.442877670442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348547. 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= 9591 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= 5.24D-15 1.28D-09 XBig12= 1.19D+02 6.44D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 3.29D+01 2.32D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 8.92D-02 4.75D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 4.52D-05 1.02D-03. 38 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 2.26D-09 6.24D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.45D-13 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.333 -0.024 92.340 3.622 -1.277 72.269 171.079 -8.373 162.410 14.294 -7.356 119.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.300S Sat Jan 6 06:02:50 2018 -18.79149 -18.73160 -14.02869 -13.99488 -10.03100 -9.94150 -9.93085 -9.92883 -9.92495 -9.92389 -9.91468 -0.99489 -0.91216 -0.87148 -0.83182 -0.70182 -0.68108 -0.63911 -0.59608 -0.58733 -0.53773 -0.48790 -0.47439 -0.42749 -0.42205 -0.42029 -0.41514 -0.41021 -0.38998 -0.38251 -0.36783 -0.36196 -0.35004 -0.33335 -0.32795 -0.31647 -0.31255 -0.30876 -0.29269 -0.23935 -0.21540 -0.20114 -0.16887 0.00416 0.04490 0.07358 0.08732 0.08928 0.10734 0.10824 0.12466 0.12703 0.13051 0.13955 0.14893 0.16020 0.16548 0.17110 0.17921 0.18172 0.18403 0.19005 0.19320 0.20329 0.21025 0.21560 0.22673 0.23736 0.24392 0.24830 0.27162 0.27810 0.28593 0.30656 0.32248 0.33717 0.34156 0.34674 0.34977 0.35680 0.37623 0.38711 0.42105 0.43077 0.44891 0.45666 0.47155 0.50995 0.52853 0.54063 0.58093 0.64688 0.65784 0.68346 0.73904 0.74414 0.78929 0.80438 0.82216 0.82599 0.84827 0.86674 0.89570 0.90576 0.93034 0.95064 0.96518 0.98848 1.01211 1.02582 1.05368 1.06153 1.07942 1.08441 1.14308 1.14550 1.15016 1.16477 1.18514 1.21209 1.24924 1.30001 1.45196 1.48764 1.49065 1.67309 1.71564 22.36132 22.48704 22.51668 22.56270 22.57547 22.61796 22.66226 31.49762 31.52310 41.51902 41.56086 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 N N C C C C C C C H H H H H H H H H H H H H H -0.317728 -0.306561 -0.068999 -0.140606 -0.357486 -0.358460 -0.374539 -0.377434 -0.613539 0.304988 -0.489669 0.214935 0.189031 0.192382 0.216014 0.253410 0.218349 0.222913 0.252340 0.224081 0.224845 0.189873 0.224073 0.239118 0.238669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.317728 -0.306561 -0.068999 -0.140606 0.046480 0.049936 0.097219 0.097819 0.025260 0.304988 0.212191 0.00000 6.53047738e-01 -7.93887265e-01 -1.47650091e-01 1.23333062e+02 -2.36020593e-02 9.23401442e+01 3.62167704e+00 -1.27719274e+00 7.22692805e+01 -0.0007 0.0003 0.0008 7.7955 9.8822 30.1416 42.1182 85.6195 99.9101 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 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