Gaussian 09 GINC-KIMIK2069 CBGUSER 000116426 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3175.inp" -scrdir="/scratch/" chk=000116426.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116426 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 5 8 6 24 7 25 14 6 7 15 16 17 18 19 9 10 11 14 12 20 13 21 13 22 23 26 1.4637 1.3781 1.4268 0.9844 1.4415 0.9787 1.2139 1.5378 1.5331 1.1177 1.1065 1.1084 1.1044 1.1065 1.4128 1.401 1.4046 1.4809 1.395 1.0931 1.3947 1.0957 1.4014 1.0917 1.0878 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 16 3 3 3 5 5 18 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 4 4 9 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 24 25 6 7 15 7 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 10 10 11 14 14 12 20 20 13 21 21 13 22 22 12 23 23 9 26 26 119.771 110.104 110.2427 101.7508 108.9102 109.6758 113.7875 111.2573 111.0125 109.9819 110.0196 102.976 111.5029 111.7615 110.2784 103.8699 108.4374 109.9769 113.2075 111.4066 109.7385 113.4583 124.6847 121.8551 118.0031 121.5892 120.4077 118.5382 121.1134 120.3434 120.8424 118.2901 120.8676 120.8639 119.4186 119.7175 119.8931 120.0814 120.0255 122.6495 121.7384 115.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 24 24 24 25 25 25 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 14 14 8 8 11 11 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 6 7 15 9 10 5 16 17 5 18 19 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 11 14 11 14 12 20 12 20 13 21 13 21 4 26 4 26 13 22 13 22 12 23 12 23 11 23 11 23 -159.7918 79.7609 -41.9092 174.4306 -6.0621 -65.9093 57.2929 174.8411 170.6193 -68.7051 51.2937 85.3572 -36.9713 -160.9139 -157.6778 79.9938 -43.9488 -31.3824 -153.7108 82.3466 -115.0753 127.5173 3.2695 132.2023 14.7949 -109.4529 5.7784 -111.629 124.1232 -179.8568 0.1804 0.6202 -179.3425 179.7446 -1.0703 -0.7876 178.3975 -0.0607 179.8971 179.9025 -0.1397 179.8082 -0.136 -0.1537 179.9022 0.3978 -179.7168 -178.7939 1.0915 -0.3114 179.7481 179.732 -0.2086 0.1406 -179.9188 -179.7444 0.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5472 LenP2D= 18712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00384 0.00792 0.01018 0.01189 0.01287 0.01682 0.01975 0.02015 0.02081 0.02087 0.02106 0.02112 0.02119 0.02133 0.03950 0.04418 0.04933 0.05143 0.05639 0.05877 0.06126 0.07221 0.07982 0.10824 0.11605 0.13482 0.13741 0.15460 0.15765 0.16000 0.16001 0.16027 0.16061 0.16577 0.17798 0.19442 0.21978 0.22067 0.22225 0.22515 0.23598 0.24398 0.25001 0.27205 0.29020 0.29920 0.31879 0.32700 0.32923 0.32977 0.33198 0.33447 0.33815 0.34161 0.34543 0.34631 0.35075 0.35926 0.40109 0.41023 0.41535 0.42172 0.44991 0.45092 0.45995 0.46213 0.46695 0.50596 0.51902 0.66336 0.85997 RFO step: Lambda=-6.73729922D-07. 1 2 3 0.00211047 0.00000396 0.00000000 0.00000333 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.81482 2.65644 2.75453 1.87461 2.78445 1.86959 2.38975 2.90042 2.91285 2.09182 2.10128 2.08420 2.09775 2.09463 2.70327 2.67635 2.68518 2.80187 2.66843 2.06864 2.65745 2.07087 2.67789 2.07108 2.06841 2.10448 2.09474 1.87948 1.92166 1.80658 1.96213 1.90402 1.96752 1.91455 1.90639 1.95313 1.94450 1.84393 1.91156 1.90725 1.90160 1.86390 1.92229 1.95067 1.92300 1.90907 1.89495 2.02358 2.15529 2.10430 2.07369 2.12139 2.08810 2.07899 2.10822 2.09559 2.11258 2.04508 2.12552 2.11578 2.07478 2.09262 2.08087 2.10323 2.09907 2.15943 2.10484 2.01890 -2.79675 1.35819 -0.75925 3.01687 -0.12970 -0.96141 1.18530 -3.03535 3.12349 -1.07167 1.03630 1.06501 -1.10026 3.10107 -3.09354 1.02438 -1.05748 -0.96507 -3.13034 1.07099 -1.98410 2.21152 0.12976 2.26505 0.17748 -1.90427 0.13198 -1.95558 2.24584 -3.13091 0.00983 0.01550 -3.12694 3.12861 -0.04261 -0.01819 3.09378 -0.00192 3.13737 3.14051 -0.00339 -3.13292 0.01466 0.00781 -3.12779 0.00741 -3.13887 -3.10477 0.03213 -0.00865 3.13819 3.13535 -0.00099 0.00594 -3.14090 -3.13092 0.00544 0.00014 0.00016 0.00002 -0.00001 0.00005 0.00003 -0.00012 0.00012 -0.00014 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00006 -0.00003 -0.00001 0.00003 -0.00003 -0.00006 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00039 -0.00002 0.00011 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00002 -0.00012 0.00006 -0.00002 0.00004 0.00008 -0.00004 0.00017 -0.00005 -0.00004 -0.00008 -0.00005 0.00004 -0.00006 0.00009 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00006 0.00003 -0.00004 0.00002 -0.00002 -0.00007 -0.00007 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00002 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00006 -0.00001 0.00006 0.00008 0.00002 -0.00009 -0.00003 0.00006 0.00004 -0.00001 0.00008 0.00003 0.00004 -0.00007 0.00000 -0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00012 0.00007 0.00021 0.00013 -0.00013 0.00014 -0.00018 0.00005 0.00001 -0.00001 0.00013 0.00001 0.00004 -0.00006 -0.00012 0.00004 0.00002 -0.00003 0.00004 0.00001 -0.00007 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00002 0.00008 -0.00011 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00016 0.00013 -0.00081 -0.00060 -0.00062 -0.00029 -0.00035 0.00014 0.00028 0.00021 -0.00044 -0.00035 -0.00045 0.00030 0.00011 0.00027 0.00012 -0.00006 0.00009 0.00005 -0.00014 0.00002 -0.00107 -0.00114 -0.00109 -0.00102 -0.00109 -0.00104 -0.00098 -0.00105 -0.00099 0.00005 0.00005 0.00011 0.00010 -0.00001 -0.00008 -0.00007 -0.00015 -0.00008 -0.00003 -0.00008 -0.00003 0.00018 0.00000 0.00018 -0.00001 0.00001 -0.00004 0.00008 0.00003 0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00007 0.00004 0.00026 0.00023 -0.00007 0.00001 -0.00002 0.00004 -0.00025 0.00029 -0.00040 0.00012 0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00013 -0.00009 0.00027 -0.00003 -0.00004 0.00002 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00080 -0.00037 0.00010 -0.00026 0.00014 0.00016 -0.00014 0.00000 0.00010 -0.00033 0.00015 -0.00050 0.00018 0.00047 0.00003 0.00060 -0.00020 0.00008 -0.00051 -0.00014 0.00017 -0.00010 0.00002 0.00007 -0.00001 0.00009 -0.00008 -0.00006 -0.00021 0.00026 -0.00004 0.00013 -0.00010 0.00003 -0.00006 0.00003 0.00001 -0.00006 0.00005 0.00009 0.00000 -0.00008 0.00133 0.00159 0.00127 -0.00140 -0.00091 -0.00126 -0.00116 -0.00135 0.00118 0.00081 0.00093 -0.00044 -0.00054 -0.00096 -0.00052 -0.00061 -0.00104 -0.00049 -0.00058 -0.00101 0.00551 0.00568 0.00587 0.00584 0.00601 0.00621 0.00587 0.00604 0.00623 0.00041 0.00029 -0.00006 -0.00019 -0.00048 -0.00102 0.00004 -0.00051 0.00002 0.00007 0.00014 0.00019 0.00019 -0.00031 0.00006 -0.00044 0.00004 -0.00005 0.00058 0.00049 0.00005 0.00003 0.00000 -0.00002 -0.00008 -0.00006 0.00001 0.00003 0.00028 0.00022 -0.00003 -0.00002 0.00004 0.00004 -0.00018 0.00037 -0.00038 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00008 -0.00009 -0.00004 0.00019 -0.00003 -0.00007 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 -0.00003 0.00092 -0.00030 0.00031 -0.00014 0.00001 0.00029 -0.00032 0.00005 0.00011 -0.00034 0.00028 -0.00049 0.00022 0.00041 -0.00009 0.00064 -0.00018 0.00004 -0.00047 -0.00014 0.00010 -0.00008 0.00006 0.00003 -0.00001 0.00011 -0.00010 -0.00004 -0.00012 0.00015 -0.00003 0.00010 -0.00007 0.00005 -0.00006 0.00001 0.00001 -0.00004 0.00003 0.00012 -0.00017 0.00005 0.00053 0.00099 0.00065 -0.00169 -0.00126 -0.00113 -0.00088 -0.00113 0.00074 0.00046 0.00049 -0.00014 -0.00042 -0.00070 -0.00040 -0.00067 -0.00095 -0.00044 -0.00071 -0.00099 0.00444 0.00454 0.00479 0.00482 0.00492 0.00517 0.00489 0.00499 0.00524 0.00046 0.00033 0.00004 -0.00009 -0.00049 -0.00110 -0.00004 -0.00065 -0.00006 0.00004 0.00007 0.00016 0.00036 -0.00032 0.00024 -0.00045 0.00005 -0.00009 0.00067 0.00052 0.00007 0.00008 -0.00003 -0.00002 -0.00007 -0.00008 0.00008 0.00007 2.81510 2.65666 2.75451 1.87460 2.78449 1.86963 2.38956 2.90079 2.91247 2.09185 2.10128 2.08421 2.09778 2.09463 2.70335 2.67626 2.68514 2.80207 2.66839 2.06857 2.65744 2.07086 2.67784 2.07107 2.06839 2.10445 2.09566 1.87918 1.92197 1.80644 1.96214 1.90432 1.96720 1.91460 1.90649 1.95279 1.94478 1.84344 1.91178 1.90766 1.90151 1.86454 1.92210 1.95071 1.92253 1.90893 1.89505 2.02350 2.15535 2.10433 2.07369 2.12151 2.08799 2.07895 2.10810 2.09574 2.11255 2.04518 2.12545 2.11583 2.07473 2.09262 2.08088 2.10319 2.09910 2.15955 2.10467 2.01895 -2.79623 1.35918 -0.75860 3.01518 -0.13096 -0.96254 1.18442 -3.03648 3.12423 -1.07122 1.03678 1.06486 -1.10068 3.10037 -3.09393 1.02370 -1.05843 -0.96551 -3.13106 1.07000 -1.97966 2.21606 0.13455 2.26987 0.18241 -1.89911 0.13687 -1.95059 2.25108 -3.13045 0.01016 0.01554 -3.12703 3.12812 -0.04372 -0.01822 3.09313 -0.00197 3.13740 3.14058 -0.00323 -3.13256 0.01435 0.00804 -3.12824 0.00747 -3.13896 -3.10410 0.03265 -0.00858 3.13827 3.13533 -0.00101 0.00587 -3.14097 -3.13084 0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000057 0.009588 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.668071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 5 8 6 24 7 25 14 6 7 15 16 17 18 19 9 10 11 14 12 20 13 21 13 22 23 26 1.4895 1.4057 1.4576 0.992 1.4735 0.9893 1.2646 1.5348 1.5414 1.1069 1.112 1.1029 1.1101 1.1084 1.4305 1.4163 1.4209 1.4827 1.4121 1.0947 1.4063 1.0959 1.4171 1.096 1.0946 1.1136 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 16 3 3 3 5 5 18 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 4 4 9 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 24 25 6 7 15 7 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 10 10 11 14 14 12 20 20 13 21 21 13 22 22 12 23 23 9 26 26 120.0196 107.6861 110.1029 103.5094 112.4219 109.0923 112.7305 109.6958 109.2279 111.9063 111.4115 105.6494 109.5243 109.2772 108.9534 106.7938 110.1389 111.7653 110.1796 109.3816 108.5727 115.9427 123.4892 120.5675 118.8139 121.547 119.6391 119.1174 120.7922 120.0686 121.042 117.1745 121.7833 121.2252 118.8762 119.898 119.2252 120.5063 120.2677 123.726 120.5986 115.6745 -DE/DX = 0.0004|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 8 8 8 5 5 24 24 24 25 25 25 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 1 1 10 10 1 1 9 9 8 8 14 14 8 8 11 11 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 6 7 15 9 10 5 16 17 5 18 19 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 11 14 11 14 12 20 12 20 13 21 13 21 4 26 4 26 13 22 13 22 12 23 12 23 11 23 11 -160.2422 77.8183 -43.5017 172.8539 -7.4314 -55.0848 67.9129 -173.9127 178.9627 -61.4024 59.3754 61.0204 -63.0403 177.678 -177.2467 58.6925 -60.5892 -55.2946 -179.3553 61.3629 -113.6805 126.7108 7.4349 129.7778 10.1691 -109.1068 7.5619 -112.0467 128.6773 -179.388 0.563 0.8883 -179.1606 179.256 -2.4416 -1.042 177.2604 -0.1099 179.7579 179.9381 -0.1941 -179.5032 0.8401 0.4474 -179.2092 0.4248 -179.8441 -177.8902 1.8409 -0.4958 179.8051 179.6426 -0.0565 0.3401 -179.9601 -179.3883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989886 0.000000 3.325031 4.495674 0.000000 3.950879 5.981777 7.039034 0.000000 1.463745 2.429075 2.342686 5.403681 0.000000 2.329026 1.426820 3.581853 5.771661 1.537841 0.000000 2.438782 3.773107 1.441545 6.172990 1.533142 2.572439 0.000000 1.378083 4.081412 3.591778 3.636443 2.458627 3.624302 3.148514 0.000000 2.333494 4.922782 4.961571 2.367783 3.699493 4.592602 4.402532 1.412795 0.000000 2.461563 4.770097 3.118881 4.824242 2.907375 4.342604 3.275500 1.401004 2.459283 0.000000 3.624984 6.162086 5.741731 2.853032 4.868012 5.904559 5.442518 2.415002 1.404577 2.812159 0.000000 3.700727 6.034086 4.273966 5.050987 4.298947 5.707063 4.587662 2.403374 2.813252 1.394990 2.420196 0.000000 4.157111 6.638090 5.467457 4.246105 5.112389 6.373449 5.524562 2.783388 2.434469 2.432228 1.394695 1.401411 0.000000 2.737132 4.925819 5.861870 1.213907 4.191720 4.634041 4.990435 2.526072 1.480918 3.818694 2.504317 4.294154 3.788950 0.000000 2.119817 2.531075 2.310358 5.891305 1.117739 2.204698 2.197453 2.652752 3.974062 2.681506 4.956052 4.004113 4.973726 4.699301 0.000000 2.404291 2.083552 4.270463 5.255432 2.199277 1.106521 3.014802 3.779168 4.481872 4.759346 5.869624 6.072941 6.545589 4.202647 3.095852 0.000000 3.309100 1.993648 3.631047 6.843690 2.203963 1.108415 2.745665 4.562453 5.624879 5.100495 6.911728 6.490547 7.283451 5.705717 2.720408 1.817452 0.000000 3.259837 3.945853 2.074774 6.930407 2.214628 2.636180 1.104371 4.170231 5.361822 4.376687 6.472838 5.690377 6.616913 5.765864 2.917607 3.012718 2.393648 0.000000 2.438248 4.493684 2.095743 5.663251 2.193866 3.247533 1.106455 2.931254 3.988268 3.172904 4.967046 4.345399 5.120558 4.551849 2.970009 3.369362 3.592330 1.808104 0.000000 2.757195 4.608402 2.221150 5.783538 2.613430 4.120098 2.761975 2.177239 3.451543 1.093101 3.905105 2.163685 3.422632 4.701791 2.183047 4.731703 4.679113 3.814943 2.932333 0.000000 4.484643 6.933944 6.801848 2.540399 5.817783 6.728412 6.417909 3.404069 2.152269 3.907817 1.095727 3.420048 2.171151 2.691635 5.963686 6.572703 7.772275 7.412250 5.879567 5.000745 0.000000 4.603415 6.742779 4.485395 6.122514 4.965352 6.430486 5.099708 3.394455 3.904885 2.152602 3.407464 1.091650 2.161578 5.385774 4.521208 6.907793 7.108984 6.173864 4.933464 2.483485 4.321023 0.000000 5.244574 7.678807 6.381525 4.914784 6.179620 7.454077 6.540592 3.871172 3.418528 3.414569 2.156238 2.161687 1.087799 4.659352 5.986705 7.630372 8.357094 7.635709 6.109601 4.316162 2.502104 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22.60809 22.66947 22.70011 22.79215 41.45509 41.49095 41.53202 41.57115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80778 -18.78305 -18.76450 -18.75506 -9.97901 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 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-6.8157 -2.8466 -63.4594 -20.3565 8.0422 -18.6124 6.7494 -2461.6896 -525.0561 -941.4539 113.5230 0.8771 -29.7179 189.8692 19.2312 219.8656 -525.3729 -673.1779 -266.3770 88.0674 -56.8563 59.9108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813745 0.000000 3.445824 4.738010 0.000000 4.085143 5.716960 7.290052 0.000000 1.489540 2.479879 2.420642 5.564402 0.000000 2.375412 1.457636 3.619914 5.993233 1.534835 0.000000 2.519162 3.852632 1.473469 6.427501 1.541413 2.561241 0.000000 1.405726 3.972760 3.720199 3.709548 2.507971 3.692844 3.242284 0.000000 2.404547 4.740665 5.119387 2.424802 3.784275 4.717184 4.551350 1.430508 0.000000 2.485743 4.800006 3.187588 4.895293 2.938769 4.386057 3.307765 1.416263 2.472405 0.000000 3.708093 6.029286 5.887619 2.893346 4.958011 6.033010 5.587871 2.454539 1.420936 2.835777 0.000000 3.751974 6.066050 4.335260 5.114389 4.347747 5.772456 4.639398 2.438446 2.830957 1.412071 2.435490 0.000000 4.239541 6.601832 5.579353 4.298891 5.194677 6.483431 5.637038 2.835973 2.461190 2.465100 1.406263 1.417077 0.000000 2.821239 4.649253 6.057730 1.264600 4.302877 4.806562 5.185772 2.542462 1.482687 3.837884 2.510218 4.313481 3.808994 0.000000 2.126663 2.705762 2.365574 6.002655 1.106944 2.173992 2.173732 2.693716 4.028675 2.730439 5.020433 4.060062 5.044573 4.764258 0.000000 2.627185 2.131792 4.124290 5.857085 2.175525 1.111950 2.798458 4.027372 4.884004 4.897732 6.266496 6.268333 6.861963 4.733797 3.092736 0.000000 3.353096 2.051449 3.623907 7.089786 2.165604 1.102911 2.806093 4.582547 5.716859 5.048272 6.980541 6.443449 7.298852 5.895699 2.508398 1.802638 0.000000 3.302929 3.992385 2.128308 7.174224 2.188323 2.554078 1.110079 4.244832 5.496187 4.411236 6.613090 5.749295 6.731929 5.947167 2.869611 2.591292 2.481218 0.000000 2.504294 4.449306 2.147312 5.942461 2.176824 3.213703 1.108429 3.038274 4.166117 3.223869 5.156041 4.434673 5.279948 4.764527 2.953278 3.153527 3.681829 1.801305 0.000000 2.762431 4.740444 2.229997 5.861032 2.621740 4.133070 2.719953 2.188938 3.468091 1.094678 3.929920 2.177436 3.453158 4.727759 2.244295 4.745194 4.582871 3.792209 2.891802 0.000000 4.557964 6.742190 6.952996 2.538589 5.902043 6.855797 6.570392 3.432482 2.154592 3.931070 1.095858 3.443631 2.191315 2.673141 6.018018 7.006090 7.852998 7.559789 6.078994 5.025213 0.000000 4.644004 6.828157 4.491315 6.190497 4.994259 6.470565 5.107049 3.427275 3.926905 2.165597 3.429744 1.095970 2.181179 5.409428 4.567137 7.037041 7.013681 6.195717 4.980195 2.490027 4.356497 0.000000 5.333983 7.655212 6.485086 4.966514 6.265216 7.568449 6.652888 3.930497 3.453790 3.453854 2.176776 2.183978 1.094553 4.685974 6.060744 7.956349 8.366579 7.754491 6.274482 4.352310 2.539119 2.515082 0.000000 2.381978 0.992003 5.002244 4.759849 2.610931 1.996836 4.064382 3.427513 3.962966 4.448107 5.260275 5.620492 5.971709 3.738673 2.907640 2.432299 2.871685 4.392039 4.454968 4.614728 5.890504 6.483063 7.013691 0.000000 4.247586 5.626283 0.989346 7.961124 3.299219 4.409148 2.037647 4.465393 5.807341 3.857938 6.497218 4.857657 6.111036 6.755657 3.350745 4.769934 4.336902 2.417347 2.428368 2.921752 7.549977 4.889806 6.950813 5.905067 0.000000 2.407843 3.858089 5.798005 2.067157 3.791281 4.002277 4.732328 2.722205 2.206660 4.133999 3.482702 4.910064 4.664992 1.113645 4.414630 3.795654 5.105146 5.336189 4.389917 4.837367 3.773035 5.987473 5.625432 2.974951 6.513476 0.000000 0.8672859 0.4818146 0.3404086 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5461 LenP2D= 18573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.02D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.002743877485 -687.982219009530 0.020524867955 -688.191304265532 -0.209085256002 -688.210283940327 -0.018979674795 -688.246480253454 -0.036196313127 -688.248638655892 -0.002158402438 -688.248740687570 -0.000102031678 -688.248771441934 -0.000030754364 -688.248774873871 -0.000003431937 -688.248696190181 0.000078683690 -688.248696387962 -0.000000197781 -688.248696379163 0.000000008799 -688.248696467237 -0.000000088074 -688.248696479980 -0.000000012742 -688.248696480311 -0.000000000332 -688.248696480331 -0.000000000020 -688.248696480345 -0.000000000014 -688.248696480 17 6.857920506626e+02 -3.390013120849e+03 1.126133823470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25456816e-01 -1.64682665e-02 -1.79794149e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003666132 -0.001229612 0.009838023 -0.003558444 0.016618996 0.021260986 -0.002040843 0.018469410 -0.013658107 0.060797765 -0.025402984 0.035676497 -0.006470534 -0.017851491 0.004114360 -0.012012770 0.002838687 -0.009672799 -0.001584688 0.000528453 -0.001841589 0.002539082 -0.003862878 0.003757900 0.002625886 0.000064846 -0.000384107 -0.011414184 0.004195389 -0.004225780 0.011677047 -0.003370004 0.005054855 0.002520142 0.007551962 -0.007509157 0.010168136 0.003782975 -0.002700572 -0.047851522 0.022476455 -0.030464386 -0.005080867 -0.008242712 -0.000289806 0.000948732 -0.004413290 -0.007096287 0.004609469 -0.002761136 -0.003444033 -0.001200861 -0.004719757 0.005555823 0.000445570 -0.003605050 0.005399264 -0.000370404 -0.001138950 -0.000480799 -0.000499794 -0.000741068 0.000842489 -0.000342612 0.001892830 -0.002165389 0.004184677 0.001833598 -0.001601632 0.004412636 0.000257885 0.002206727 -0.001495898 -0.000717960 -0.009783672 -0.007339588 -0.002454593 0.001611190 0.060797765 0.012659487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.263138572511 -688.263303193562 -0.000164621051 -688.263301874610 0.000001318952 -688.263304282991 -0.000002408381 -688.263301869930 0.000002413062 -688.263301204656 0.000000665274 -688.263302186466 -0.000000981810 -688.263302198579 -0.000000012112 -688.263302236512 -0.000000037933 -688.263302237218 -0.000000000706 -688.263302237263 -0.000000000045 -688.263302237287 -0.000000000024 -688.263302237 12 6.850436110372e+02 -3.366056285795e+03 1.114553934320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814308 -18.791025 -18.766238 -18.756329 -9.987887 -9.981273 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0.644907 0.655431 0.681918 0.691929 0.716950 0.726685 0.762892 0.779252 0.815577 0.835109 0.843410 0.852818 0.872221 0.886729 0.921400 0.934349 0.939846 0.951796 0.967425 0.996636 1.001827 1.018947 1.032233 1.051955 1.069287 1.114339 1.137337 1.158820 1.169156 1.223561 1.247221 1.275711 1.328934 1.357430 1.464483 1.632277 1.654912 1.668655 1.802884 22.257939 22.434072 22.499572 22.544695 22.558475 22.567119 22.602200 22.656188 22.685436 22.767763 41.443566 41.480018 41.527042 41.555111 29.116077 29.119176 29.118777 29.117623 15.956131 15.958150 15.955724 15.959283 15.958429 15.955858 15.952945 15.954582 15.953842 15.955694 2.475578 2.567750 2.659625 2.566126 1.567625 1.671679 1.667028 1.749873 1.720774 1.550458 1.708902 1.462749 1.450549 1.475085 1.675793 1.502838 1.333339 1.385428 1.431409 1.430582 1.424993 1.289899 1.408005 1.462309 1.366874 2.123223 1.572806 1.786491 1.603443 1.942721 1.964329 1.648020 2.072059 2.173194 1.344945 2.241833 1.726070 2.285113 1.753387 1.571899 1.661924 1.669745 1.951751 1.769705 1.650607 1.533505 1.540948 1.710890 1.242163 1.382171 1.260936 1.383378 1.692413 1.380787 1.693841 1.484905 1.540039 1.398989 1.659562 1.752433 1.547306 1.543009 1.510443 1.478223 1.542971 1.444747 1.649067 1.422749 1.537199 1.506057 1.369723 1.972775 1.844995 2.001554 1.523197 1.691324 2.187505 1.891930 2.073135 1.685039 1.720423 1.689552 1.876561 1.943682 2.016837 2.181613 2.402170 1.887861 2.121000 1.989119 1.780401 2.108496 2.333201 2.336256 3.036719 2.114746 2.577740 2.020758 2.326152 2.382117 2.877422 2.714313 2.563820 2.580011 2.756525 2.927110 2.901641 2.907492 3.019522 2.768646 2.915248 2.860666 2.745000 2.963368 2.852267 3.019937 2.946214 2.830143 2.855664 2.776773 2.623621 2.856720 2.635866 2.729013 2.618707 2.887772 2.845135 2.801739 3.067203 2.968598 2.882748 2.938068 4.685917 4.729371 5.043956 5.421562 57.411220 57.411472 57.405562 57.396660 57.399874 57.402775 57.377737 57.395901 57.399839 57.382723 105.852862 105.851183 105.844517 105.841273 6.850436110372D+02 PT1476.300S Tue Oct 3 20:29:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.304973 -0.413856 -0.460505 -0.182200 0.012562 -0.416894 -0.381998 0.287533 0.153244 -0.374904 -0.338937 -0.233397 -0.247200 -0.217685 0.274671 0.212812 0.214592 0.214339 0.232919 0.321196 0.273098 0.233461 0.237285 0.349853 0.354133 0.200853 0.00000 -9.98127 -9.97968 -9.97632 -9.96187 -9.92708 -9.92501 -9.92054 -9.91663 -9.91613 -0.99075 -0.95534 -0.94460 -0.93540 -0.79285 -0.73852 -0.70240 -0.68202 -0.63432 -0.59703 -0.58896 -0.53928 -0.52528 -0.50759 -0.47679 -0.46553 -0.45318 -0.43515 -0.43159 -0.40956 -0.40370 -0.39223 -0.38362 -0.38020 -0.36476 -0.36123 -0.34354 -0.33157 -0.32440 -0.31374 -0.30342 -0.29693 -0.28660 -0.25007 -0.24043 -0.22919 -0.21518 -0.20040 -0.10174 -0.04353 -0.01212 0.00496 0.02403 0.05231 0.06643 0.09188 0.09683 0.10480 0.10923 0.11611 0.12231 0.13487 0.13891 0.14081 0.15096 0.15687 0.16851 0.17702 0.18125 0.20559 0.21114 0.22766 0.23472 0.25256 0.25529 0.26433 0.27093 0.28403 0.29682 0.30950 0.31332 0.31638 0.34106 0.34293 0.35356 0.35863 0.36516 0.37016 0.37359 0.37633 0.38978 0.39777 0.40425 0.41148 0.42320 0.42773 0.44316 0.45456 0.47094 0.50102 0.52477 0.53503 0.56316 0.59480 0.60268 0.62207 0.62580 0.64491 0.65543 0.68192 0.69193 0.71695 0.72668 0.76289 0.77925 0.81558 0.83511 0.84341 0.85282 0.87222 0.88673 0.92140 0.93435 0.93985 0.95180 0.96743 0.99664 1.00183 1.01895 1.03223 1.05196 1.06929 1.11434 1.13734 1.15882 1.16916 1.22356 1.24722 1.27571 1.32893 1.35743 1.46448 1.63228 1.65491 1.66866 1.80288 22.25794 22.43407 22.49957 22.54469 22.55847 22.56712 22.60220 22.65619 22.68544 22.76776 41.44357 41.48002 41.52704 41.55511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81431 -18.79102 -18.76624 -18.75633 -9.98789 -9.98127 -9.97968 -9.97632 -9.96187 -9.92708 -9.92501 -9.92054 -9.91663 -9.91613 -0.99075 -0.95534 -0.94460 -0.93540 -0.79285 -0.73852 -0.70240 -0.68202 -0.63432 -0.59703 -0.58896 -0.53928 -0.52528 -0.50759 -0.47679 -0.46553 -0.45318 -0.43515 -0.43159 -0.40956 -0.40370 -0.39223 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85940 0.93762 0.91441 0.95958 1.23693 1.23911 0.17765 0.42971 0.43857 1.13236 0.85948 0.94806 0.90450 1.08260 1.27094 1.08370 0.30372 0.48841 0.35403 1.13236 0.85951 0.94384 0.91837 1.34745 1.10042 0.98771 0.53724 0.41703 0.22818 1.13257 0.85914 0.97894 0.86495 1.14761 1.08873 1.11838 0.28678 0.38067 0.36049 1.17447 0.81396 0.75299 0.52822 0.70766 0.94754 0.88859 -0.01069 0.15524 0.03800 1.17439 0.81418 0.74054 0.64216 0.92978 0.91298 0.75164 0.17352 0.16832 0.08420 1.17441 0.81424 0.74402 0.63695 0.96954 0.81527 0.80281 0.22738 0.09324 0.08794 1.17448 0.81385 0.77612 0.33046 0.80901 0.83027 0.88054 -0.08984 0.12819 0.07642 1.17431 0.81393 0.74982 0.46297 0.90526 0.85308 0.86717 -0.16089 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0.00000 -1.08612139e+00 -5.81844739e-02 -2.23713951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7606 -0.1479 -5.6862 6.3227 -84.1406 -84.2495 -84.3119 14.4475 1.8114 2.8509 0.0934 -0.0155 -0.0779 14.4475 1.8114 2.8509 -10.6648 -5.7971 -82.3889 -7.7499 3.6471 -75.1727 -21.8905 5.9187 -20.1964 5.3518 -2431.2203 -478.9611 -1079.9804 70.2228 -46.8507 -56.2808 197.3595 11.2873 223.1832 -520.2421 -710.6291 -279.0036 102.6703 -66.4375 60.7054 0 -688.2633022 4.611E-9 5.363E-5 0.069439,-0.0115128,-0.0579263,10.7413568,1.3467015,2.1195809 C01 [X(C10H12O4)] -1.0861214 -0.0581845 -2.2371395 @ -0.000015096 -0.000026675 -0.000060945 0.000027164 0.000108040 -0.000019574 -0.000028798 -0.000073853 -0.000069669 -0.000124333 0.000019870 -0.000023357 -0.000018591 0.000076491 -0.000048899 -0.000036401 -0.000196345 0.000002267 0.000110587 0.000119995 0.000174153 0.000101782 0.000053697 -0.000069420 0.000017937 0.000010396 -0.000004023 -0.000005200 0.000052954 0.000004517 0.000004458 0.000013669 0.000010367 0.000009218 -0.000018903 0.000048315 -0.000016437 -0.000015568 -0.000004695 0.000102437 -0.000061986 0.000009092 -0.000070834 -0.000021554 0.000001039 -0.000038468 0.000005113 -0.000025073 -0.000043519 -0.000003336 0.000056391 -0.000045771 0.000028864 0.000022265 -0.000006858 -0.000007838 0.000023717 0.000065994 -0.000064468 -0.000012599 0.000001920 0.000001354 -0.000009024 -0.000002827 -0.000004657 0.000007309 -0.000005699 -0.000012674 0.000006516 -0.000022158 -0.000029405 0.000001276 -0.000002685 0.000043840 -0.000051157 0.000042176 0.000002979 0.000031210 184.10459999999995 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000116426 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3770.inp" -scrdir="/scratch/" chk=000116426-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116426 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000211 0.000069 0.028351 0.008452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.704296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.1953891720 164 384 164 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813745 0.000000 3.445825 4.738010 0.000000 4.085143 5.716961 7.290053 0.000000 1.489541 2.479879 2.420642 5.564402 0.000000 2.375412 1.457636 3.619914 5.993234 1.534835 0.000000 2.519163 3.852633 1.473469 6.427501 1.541414 2.561242 0.000000 1.405726 3.972760 3.720200 3.709548 2.507971 3.692845 3.242285 0.000000 2.404546 4.740666 5.119388 2.424802 3.784275 4.717184 4.551350 1.430508 0.000000 2.485743 4.800006 3.187589 4.895293 2.938768 4.386057 3.307766 1.416263 2.472405 0.000000 3.708093 6.029287 5.887620 2.893346 4.958011 6.033010 5.587871 2.454539 1.420937 2.835777 0.000000 3.751974 6.066050 4.335261 5.114389 4.347747 5.772456 4.639399 2.438446 2.830957 1.412071 2.435490 0.000000 4.239540 6.601832 5.579353 4.298891 5.194676 6.483431 5.637038 2.835973 2.461190 2.465099 1.406263 1.417077 0.000000 2.821239 4.649254 6.057731 1.264600 4.302877 4.806562 5.185773 2.542462 1.482687 3.837884 2.510218 4.313481 3.808994 0.000000 2.126664 2.705762 2.365574 6.002656 1.106944 2.173992 2.173733 2.693717 4.028676 2.730439 5.020434 4.060062 5.044573 4.764259 0.000000 2.627185 2.131792 4.124290 5.857085 2.175525 1.111950 2.798459 4.027372 4.884004 4.897732 6.266496 6.268333 6.861963 4.733797 3.092736 0.000000 3.353096 2.051449 3.623907 7.089786 2.165604 1.102911 2.806093 4.582547 5.716858 5.048272 6.980541 6.443449 7.298851 5.895698 2.508398 1.802638 0.000000 3.302930 3.992386 2.128308 7.174225 2.188323 2.554078 1.110078 4.244832 5.496187 4.411236 6.613091 5.749296 6.731929 5.947167 2.869612 2.591293 2.481218 0.000000 2.504295 4.449306 2.147312 5.942461 2.176823 3.213704 1.108428 3.038274 4.166117 3.223868 5.156042 4.434674 5.279948 4.764527 2.953277 3.153527 3.681828 1.801305 0.000000 2.762432 4.740444 2.229998 5.861032 2.621739 4.133071 2.719954 2.188939 3.468091 1.094678 3.929920 2.177436 3.453157 4.727759 2.244295 4.745194 4.582871 3.792210 2.891802 0.000000 4.557964 6.742191 6.952996 2.538589 5.902043 6.855797 6.570393 3.432482 2.154593 3.931070 1.095858 3.443630 2.191316 2.673141 6.018019 7.006090 7.852998 7.559790 6.078994 5.025213 0.000000 4.644004 6.828157 4.491316 6.190497 4.994259 6.470565 5.107049 3.427275 3.926905 2.165597 3.429744 1.095970 2.181179 5.409427 4.567137 7.037041 7.013681 6.195717 4.980195 2.490027 4.356497 0.000000 5.333983 7.655212 6.485086 4.966514 6.265215 7.568449 6.652889 3.930497 3.453790 3.453854 2.176775 2.183977 1.094553 4.685974 6.060744 7.956349 8.366578 7.754491 6.274482 4.352310 2.539119 2.515082 0.000000 2.381978 0.992004 5.002244 4.759850 2.610931 1.996836 4.064383 3.427513 3.962966 4.448106 5.260276 5.620491 5.971709 3.738673 2.907640 2.432299 2.871685 4.392039 4.454968 4.614728 5.890504 6.483062 7.013690 0.000000 4.247586 5.626283 0.989345 7.961124 3.299219 4.409148 2.037647 4.465394 5.807341 3.857938 6.497218 4.857657 6.111036 6.755657 3.350745 4.769934 4.336901 2.417347 2.428368 2.921752 7.549977 4.889806 6.950813 5.905067 0.000000 2.407843 3.858089 5.798005 2.067158 3.791281 4.002277 4.732328 2.722205 2.206660 4.133999 3.482702 4.910064 4.664992 1.113646 4.414630 3.795654 5.105146 5.336189 4.389917 4.837367 3.773035 5.987473 5.625432 2.974951 6.513476 0.000000 C10H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,12,11,10,14,6,7,9,5,8,4,2,3,1/E:(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.1/rA:26OOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s1;s8;s8;s9;s10;s11s12;s4s9;s5;s6;s6;s7;s7;s10;s11;s12;s13;s2;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8672858 0.4818146 0.3404085 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= 5886 NPrTT= 30220 LenC2= 5461 LenP2D= 18573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.02D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.026295821790 -687.967549086198 0.058746735592 -688.198190342390 -0.230641256192 -688.227346824739 -0.029156482349 -688.260088010991 -0.032741186252 -688.263161301725 -0.003073290734 -688.263364911298 -0.000203609573 -688.263399866724 -0.000034955426 -688.263404316407 -0.000004449683 -688.263314085800 0.000090230606 -688.263314126094 -0.000000040294 -688.263314217125 -0.000000091031 -688.263314276345 -0.000000059220 -688.263314300222 -0.000000023877 -688.263314300725 -0.000000000503 -688.263314300754 -0.000000000029 -688.263314300770 -0.000000000016 -688.263314301 17 6.850434808223e+02 -3.366055923616e+03 1.114553739321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 3.27D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.09D+02 1.61D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 4.33D-01 7.96D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 2.36D-04 1.47D-03. 55 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 3.62D-08 2.70D-05. 5 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 2.50D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 6.75D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.255 -3.213 142.962 3.664 13.201 71.518 277.796 -26.227 289.489 -0.991 43.971 117.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.500S Tue Oct 3 20:33:49 2017 -18.81430 -18.79103 -18.76624 -18.75633 -9.98789 -9.98127 -9.97968 -9.97632 -9.96187 -9.92709 -9.92501 -9.92054 -9.91664 -9.91614 -0.99074 -0.95534 -0.94460 -0.93539 -0.79286 -0.73852 -0.70240 -0.68202 -0.63432 -0.59703 -0.58896 -0.53928 -0.52528 -0.50759 -0.47680 -0.46553 -0.45318 -0.43515 -0.43159 -0.40956 -0.40370 -0.39223 -0.38362 -0.38020 -0.36476 -0.36123 -0.34354 -0.33157 -0.32440 -0.31374 -0.30342 -0.29693 -0.28660 -0.25008 -0.24043 -0.22919 -0.21519 -0.20040 -0.10174 -0.04353 -0.01212 0.00496 0.02403 0.05231 0.06644 0.09188 0.09684 0.10481 0.10922 0.11610 0.12231 0.13488 0.13891 0.14082 0.15095 0.15687 0.16851 0.17702 0.18125 0.20559 0.21113 0.22767 0.23472 0.25253 0.25527 0.26433 0.27091 0.28402 0.29680 0.30952 0.31332 0.31637 0.34106 0.34292 0.35357 0.35862 0.36515 0.37020 0.37360 0.37634 0.38978 0.39777 0.40418 0.41144 0.42321 0.42770 0.44318 0.45460 0.47095 0.50104 0.52485 0.53501 0.56317 0.59481 0.60267 0.62207 0.62581 0.64491 0.65542 0.68194 0.69193 0.71694 0.72670 0.76289 0.77924 0.81558 0.83510 0.84340 0.85282 0.87223 0.88674 0.92140 0.93435 0.93986 0.95180 0.96741 0.99663 1.00181 1.01894 1.03223 1.05197 1.06929 1.11435 1.13736 1.15883 1.16918 1.22357 1.24722 1.27572 1.32895 1.35744 1.46449 1.63228 1.65492 1.66866 1.80290 22.25793 22.43407 22.49957 22.54469 22.55847 22.56711 22.60220 22.65618 22.68543 22.76776 41.44356 41.48002 41.52704 41.55512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.325343 -0.427802 -0.472104 -0.218270 0.004059 -0.391687 -0.365755 0.270583 0.182543 -0.360181 -0.330414 -0.227937 -0.243965 -0.205037 0.269102 0.201828 0.222874 0.215600 0.235092 0.317749 0.275698 0.231316 0.235743 0.353580 0.358375 0.194354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.325343 -0.074223 -0.113730 -0.218270 0.273161 0.033015 0.084938 0.270583 0.182543 -0.042433 -0.054716 0.003379 -0.008221 -0.010684 0.00000 -1.34914598e+00 1.89885123e+00 -8.72804301e-01 1.54255462e+02 -3.21331741e+00 1.42962252e+02 3.66417686e+00 1.32005799e+01 7.15182327e+01 -7.0469 -0.0008 -0.0007 -0.0006 5.1594 6.9383 24.4890 40.6461 64.8867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2657 40.6188 64.8735 109.3152 130.0953 143.0496 158.4601 177.3110 212.6410 262.2427 281.4109 290.9344 325.4977 394.9814 424.8400 428.4501 454.0831 487.6500 525.2208 527.3521 598.8186 645.9735 731.0205 751.1604 778.1577 817.1027 887.3069 896.1786 908.8743 955.1292 971.4653 995.0639 1003.3035 1005.3380 1018.7378 1040.5009 1046.1858 1094.3415 1116.7274 1175.2840 1188.6897 1203.2308 1204.9767 1217.3369 1222.3668 1264.2154 1293.1407 1310.3594 1343.0991 1361.8239 1382.6935 1400.1665 1403.5352 1440.4298 1457.0448 1469.5113 1481.7126 1573.3095 1593.4199 1615.8044 2939.1319 2953.2055 2959.4985 3017.8348 3023.9392 3082.5986 3131.6884 3142.8520 3150.7387 3168.4587 3550.8567 3582.0636 3.7910 6.5446 5.4948 5.7351 4.3556 3.1780 3.1344 4.5251 3.4448 3.4536 3.8695 1.2038 3.6273 3.8955 1.1951 7.1604 3.1295 3.6477 3.5481 3.9969 5.9410 5.8392 4.3056 3.7512 1.2261 4.7688 3.2683 1.4396 1.9240 4.6195 1.5190 1.4987 1.4810 2.9478 2.8910 2.3710 2.1846 2.4377 2.0269 1.2015 1.2562 1.1839 1.8149 1.6149 1.7466 1.2857 1.5531 1.3217 1.2808 1.7971 1.2751 2.5581 1.4442 2.4191 1.0831 1.0774 2.1988 7.4956 6.0263 6.1358 1.0858 1.0649 1.0616 1.1050 1.0850 1.0949 1.0865 1.0896 1.0955 1.1003 1.0654 1.0666 0.0013 0.0064 0.0136 0.0404 0.0434 0.0383 0.0464 0.0838 0.0918 0.1399 0.1805 0.0600 0.2264 0.3581 0.1271 0.7744 0.3802 0.5111 0.5767 0.6549 1.2552 1.4356 1.3556 1.2470 0.4374 1.8759 1.5161 0.6812 0.9364 2.4830 0.8446 0.8743 0.8783 1.7554 1.7677 1.5124 1.4088 1.7200 1.4893 0.9778 1.0458 1.0099 1.5526 1.4100 1.5376 1.2107 1.5302 1.3371 1.3613 1.9637 1.4363 2.9548 1.6762 2.9573 1.3547 1.3707 2.8442 10.9316 9.0149 9.4385 5.5265 5.4719 5.4782 5.9292 5.8456 6.1300 6.2783 6.3412 6.4075 6.5082 7.9148 8.0635 3.9911 2.5113 0.3733 4.4989 3.2048 3.9293 5.8536 5.7665 5.5155 4.5284 2.7281 158.7338 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