Gaussian 09 GINC-KIMIK2063 CBGUSER 000281321 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,6,9,10,4,5,3,8,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s3;s4s8;s2s5;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8628.inp" -scrdir="/scratch/" chk=000281321.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 000281321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 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 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 1.0078250 1.0078250 0 0 0 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 (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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 8 23 10 24 5 6 8 11 6 7 9 12 7 10 13 14 15 16 17 9 18 19 20 21 22 1.4373 0.9735 1.4359 0.976 1.5611 1.553 1.5617 1.0956 1.5566 1.5557 1.5537 1.0953 1.5588 1.5321 1.1109 1.099 1.0949 1.1001 1.0987 1.552 1.1044 1.0968 1.1054 1.1042 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 8 10 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 14 4 4 4 5 5 16 1 1 1 3 3 9 4 4 4 8 8 19 2 2 2 5 5 21 1 2 3 3 3 3 3 3 4 4 4 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 10 10 10 23 24 6 8 11 8 11 11 7 9 12 9 12 12 7 10 13 10 13 13 4 14 15 14 15 15 5 16 17 16 17 17 3 9 18 9 18 18 8 19 20 19 20 20 5 21 22 21 22 22 111.1406 110.6897 102.4473 106.4624 113.7946 101.1665 116.2444 115.1304 101.59 101.5632 115.9872 108.3392 114.012 113.9437 103.0541 111.8615 110.3348 112.3553 110.3633 108.7929 94.0372 113.033 114.129 113.4887 114.1738 107.7212 103.4874 110.7809 112.0971 112.257 111.7355 106.5997 112.0593 105.6774 107.3147 103.7465 113.7398 114.0977 103.0851 113.018 111.4861 112.4785 109.8279 106.9893 110.9743 108.9387 102.423 111.9098 112.7189 109.4264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 23 23 23 24 24 24 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 3 9 18 5 21 22 7 10 13 7 10 13 7 10 13 4 14 15 4 14 15 4 14 15 1 9 18 1 9 18 1 9 18 3 14 15 3 14 15 3 14 15 5 16 17 5 16 17 5 16 17 8 19 20 8 19 20 8 19 20 4 16 17 4 16 17 4 16 17 2 21 22 2 21 22 2 21 22 4 19 20 4 19 20 4 19 20 46.4643 158.8001 -79.0799 -60.012 63.6323 179.4588 33.4518 -87.4601 151.2833 -72.333 166.7551 45.4985 159.7681 38.8562 -82.4004 -54.4894 -172.1465 64.2902 55.3497 -62.3074 174.1292 -179.2035 63.1394 -60.4239 -174.698 71.7679 -52.7579 78.5982 -34.9359 -159.4617 -47.5911 -161.1252 74.349 55.5593 172.8396 -63.1837 -56.1443 61.136 -174.8873 179.7601 -62.9596 61.0171 -36.6119 83.8938 -157.1687 69.8604 -169.6339 -50.6964 -162.1349 -41.6292 77.3083 35.87 157.554 -81.888 -70.6208 51.0631 171.6212 161.3356 -76.9805 43.5776 1.9877 -117.5099 122.7898 122.5623 3.0647 -116.6356 -115.8237 124.6787 4.9783 -67.5017 170.5719 46.7206 177.1479 55.2215 -68.6298 54.6422 -67.2842 168.8645 -118.6244 119.3278 0.2929 -0.5746 -122.6224 118.3427 123.7195 1.6717 -117.3632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3825 LenP2D= 13860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.50D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00349 0.00375 0.00681 0.01217 0.01525 0.02199 0.02526 0.02881 0.03288 0.03914 0.04096 0.04187 0.04386 0.04662 0.04931 0.05041 0.05204 0.05332 0.05518 0.05734 0.05769 0.05792 0.06029 0.06565 0.06730 0.06879 0.07494 0.07674 0.08180 0.09237 0.10117 0.10874 0.11851 0.12166 0.13441 0.14025 0.15955 0.16170 0.16631 0.22079 0.22403 0.23327 0.24031 0.24530 0.24870 0.26960 0.27213 0.28241 0.29674 0.32493 0.32991 0.33127 0.33211 0.33252 0.33633 0.33802 0.33863 0.34075 0.34202 0.34244 0.34356 0.38730 0.41134 0.52371 0.52777 RFO step: Lambda=-1.02241581D-07. 1 2 0.00035425 0.00000007 0.00000008 0.00000006 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 A47 A48 A49 A50 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.79133 1.87337 2.78570 1.87233 2.95437 2.93706 2.93960 2.08475 2.94047 2.94378 2.94732 2.08280 2.98040 2.90800 2.10067 2.08472 2.08728 2.09361 2.08755 2.95117 2.09936 2.08669 2.08630 2.10121 2.08572 1.89573 1.89328 1.79165 1.86827 1.96999 1.76849 2.05072 1.99075 1.76889 1.77246 2.03142 1.89050 1.98968 1.98627 1.79613 1.97578 1.92204 1.95698 1.92979 1.88292 1.64504 1.96058 1.98515 1.97692 1.97908 1.90745 1.79793 1.92780 1.96179 1.93181 1.96740 1.87752 1.96755 1.86777 1.91220 1.80011 1.93963 1.97421 1.80616 1.96456 1.94823 1.96823 1.88433 1.89085 1.96788 1.93123 1.81851 1.91973 1.93542 1.88748 1.09450 3.06154 -1.07516 -1.07675 1.08151 3.10635 0.55948 -1.55665 2.61716 -1.29446 2.87260 0.76323 2.78419 0.66807 -1.44131 -0.94764 -2.99511 1.10979 0.98216 -1.06531 3.03959 -3.12002 1.11570 -1.06259 -3.04417 1.23080 -0.88966 1.36867 -0.63955 -2.76001 -0.85206 -2.86028 1.30244 0.98599 3.01993 -1.07641 -0.96190 1.07204 -3.02430 -3.12871 -1.09478 1.09207 -0.66517 1.39847 -2.78764 1.19114 -3.02841 -0.93133 -2.86165 -0.79801 1.29906 0.59186 2.72202 -1.43036 -1.26197 0.86818 2.99899 2.78887 -1.36416 0.76665 0.06464 -1.99620 2.18330 2.19352 0.13268 -1.97100 -1.98758 2.23477 0.13108 -1.13186 2.98672 0.89972 3.12858 0.96396 -1.12303 0.99952 -1.16510 3.03109 -2.05071 2.10477 0.01637 0.02807 -2.09964 2.09515 2.12496 -0.00274 -2.09114 -0.00011 0.00003 -0.00012 0.00003 0.00001 -0.00003 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00008 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00016 -0.00007 -0.00013 -0.00004 0.00000 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00007 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00013 0.00014 -0.00003 0.00005 0.00007 -0.00004 0.00001 -0.00006 0.00003 -0.00004 0.00000 -0.00005 -0.00002 0.00007 0.00001 -0.00012 0.00001 0.00010 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00005 -0.00009 0.00004 0.00010 -0.00012 0.00012 -0.00005 -0.00008 0.00001 0.00012 0.00005 0.00000 -0.00011 -0.00006 0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00007 0.00001 0.00004 0.00012 -0.00007 -0.00004 -0.00006 -0.00043 -0.00036 -0.00033 0.00008 0.00003 0.00005 0.00015 0.00008 0.00019 0.00019 0.00013 0.00023 0.00018 0.00011 0.00022 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00009 -0.00009 -0.00011 -0.00002 0.00013 -0.00001 0.00013 0.00017 0.00003 0.00017 0.00023 0.00009 0.00022 -0.00011 -0.00008 -0.00016 -0.00005 -0.00002 -0.00010 -0.00011 -0.00008 -0.00016 0.00021 0.00042 0.00031 0.00016 0.00037 0.00026 0.00019 0.00040 0.00029 0.00004 0.00012 0.00003 0.00004 0.00012 0.00003 0.00006 0.00013 0.00004 -0.00021 -0.00041 -0.00036 -0.00030 -0.00049 -0.00045 -0.00024 -0.00044 -0.00039 -0.00017 -0.00018 -0.00003 -0.00018 -0.00019 -0.00004 -0.00026 -0.00027 -0.00012 -0.00011 -0.00016 -0.00011 -0.00005 -0.00010 -0.00005 -0.00021 -0.00027 -0.00021 -0.00026 0.00008 -0.00028 0.00006 0.00007 -0.00014 0.00021 0.00001 0.00006 0.00004 -0.00004 0.00000 -0.00012 0.00026 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00001 0.00002 0.00008 -0.00003 -0.00006 -0.00016 -0.00005 0.00023 -0.00007 -0.00005 0.00002 -0.00006 0.00009 0.00013 0.00000 -0.00006 -0.00007 -0.00006 0.00006 0.00007 0.00005 -0.00010 0.00006 -0.00013 -0.00009 -0.00004 0.00000 0.00004 0.00005 0.00002 -0.00009 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0.00001 0.00007 0.00005 -0.00009 0.00000 -0.00019 0.00030 0.00000 0.00004 0.00002 -0.00001 0.00006 0.00001 0.00008 0.00001 0.00003 0.00010 -0.00002 0.00007 -0.00002 -0.00008 0.00028 0.00001 -0.00009 0.00003 -0.00012 0.00012 0.00010 0.00000 -0.00011 -0.00009 0.00001 0.00007 -0.00005 0.00006 0.00000 0.00009 -0.00015 -0.00006 -0.00002 0.00002 0.00004 0.00010 -0.00007 -0.00005 0.00007 -0.00014 0.00008 0.00010 -0.00006 0.00030 0.00005 0.00027 -0.00006 -0.00034 -0.00023 -0.00002 0.00022 -0.00015 0.00003 -0.00008 -0.00002 0.00006 0.00018 0.00005 -0.00003 -0.00013 -0.00014 0.00043 0.00054 0.00045 -0.00012 0.00002 -0.00003 0.00039 0.00036 0.00055 0.00043 0.00041 0.00060 0.00037 0.00035 0.00054 -0.00011 -0.00012 -0.00002 0.00014 0.00013 0.00022 -0.00007 -0.00008 0.00001 -0.00020 -0.00036 0.00012 -0.00016 -0.00033 0.00016 -0.00006 -0.00023 0.00026 -0.00009 -0.00013 -0.00011 -0.00003 -0.00007 -0.00005 -0.00011 -0.00015 -0.00013 0.00034 0.00044 0.00032 0.00046 0.00056 0.00044 0.00030 0.00041 0.00029 -0.00022 -0.00007 -0.00004 -0.00036 -0.00021 -0.00018 -0.00015 0.00000 0.00003 -0.00042 -0.00051 -0.00057 -0.00043 -0.00053 -0.00058 -0.00057 -0.00066 -0.00072 0.00006 -0.00019 0.00008 0.00000 -0.00025 0.00002 0.00000 -0.00026 0.00001 -0.00003 -0.00031 -0.00025 0.00031 0.00003 0.00009 -0.00026 -0.00054 -0.00048 2.79091 1.87338 2.78530 1.87235 2.95444 2.93693 2.93986 2.08476 2.94054 2.94384 2.94722 2.08280 2.98021 2.90830 2.10067 2.08476 2.08731 2.09361 2.08761 2.95117 2.09943 2.08671 2.08633 2.10131 2.08570 1.89580 1.89326 1.79157 1.86855 1.96999 1.76839 2.05075 1.99063 1.76901 1.77255 2.03142 1.89038 1.98959 1.98628 1.79620 1.97573 1.92210 1.95698 1.92988 1.88277 1.64499 1.96056 1.98517 1.97696 1.97918 1.90739 1.79788 1.92788 1.96165 1.93189 1.96750 1.87746 1.96786 1.86783 1.91247 1.80005 1.93929 1.97398 1.80614 1.96479 1.94809 1.96826 1.88424 1.89083 1.96794 1.93141 1.81855 1.91970 1.93530 1.88735 1.09493 3.06208 -1.07471 -1.07687 1.08154 3.10633 0.55986 -1.55628 2.61772 -1.29403 2.87301 0.76382 2.78456 0.66841 -1.44077 -0.94775 -2.99522 1.10977 0.98230 -1.06518 3.03981 -3.12009 1.11562 -1.06258 -3.04437 1.23043 -0.88954 1.36851 -0.63987 -2.75985 -0.85212 -2.86051 1.30270 0.98591 3.01980 -1.07652 -0.96193 1.07197 -3.02435 -3.12882 -1.09493 1.09194 -0.66484 1.39891 -2.78732 1.19159 -3.02785 -0.93089 -2.86135 -0.79760 1.29935 0.59165 2.72195 -1.43040 -1.26233 0.86798 2.99881 2.78873 -1.36416 0.76668 0.06422 -1.99671 2.18273 2.19309 0.13216 -1.97158 -1.98815 2.23410 0.13036 -1.13179 2.98652 0.89980 3.12858 0.96371 -1.12301 0.99952 -1.16535 3.03111 -2.05074 2.10446 0.01612 0.02837 -2.09961 2.09524 2.12470 -0.00328 -2.09162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.001541 0.000354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423568e-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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 8 23 10 24 5 6 8 11 6 7 9 12 7 10 13 14 15 16 17 9 18 19 20 21 22 1.4771 0.9913 1.4741 0.9908 1.5634 1.5542 1.5556 1.1032 1.556 1.5578 1.5597 1.1022 1.5772 1.5388 1.1116 1.1032 1.1045 1.1079 1.1047 1.5617 1.1109 1.1042 1.104 1.1119 1.1037 -DE/DX = -0.0001|-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 = 0.0001|-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 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 A47 A48 A49 A50 8 10 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 14 4 4 4 5 5 16 1 1 1 3 3 9 4 4 4 8 8 19 2 2 2 5 5 21 1 2 3 3 3 3 3 3 4 4 4 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 10 10 10 23 24 6 8 11 8 11 11 7 9 12 9 12 12 7 10 13 10 13 13 4 14 15 14 15 15 5 16 17 16 17 17 3 9 18 9 18 18 8 19 20 19 20 20 5 21 22 21 22 22 108.6174 108.477 102.6541 107.0438 112.8719 101.3268 117.4979 114.0617 101.35 101.5543 116.3919 108.3176 114.0002 113.8049 102.9108 113.2039 110.1247 112.1266 110.5688 107.8834 94.254 112.3327 113.7406 113.2694 113.3929 109.2891 103.0138 110.4551 112.4025 110.6844 112.724 107.574 112.7325 107.0156 109.5608 103.1387 111.1328 113.114 103.4854 112.5612 111.6255 112.7712 107.964 108.3378 112.7511 110.6512 104.1927 109.9924 110.8916 108.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 23 23 23 24 24 24 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 3 3 3 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 3 9 18 5 21 22 7 10 13 7 10 13 7 10 13 4 14 15 4 14 15 4 14 15 1 9 18 1 9 18 1 9 18 3 14 15 3 14 15 3 14 15 5 16 17 5 16 17 5 16 17 8 19 20 8 19 20 8 19 20 4 16 17 4 16 17 4 16 17 2 21 22 2 21 22 2 21 22 4 19 20 4 19 20 4 19 62.7102 175.4133 -61.6022 -61.6931 61.9662 177.9808 32.0556 -89.1894 149.9523 -74.1671 164.588 43.7297 159.5223 38.2774 -82.5809 -54.2956 -171.607 63.5863 56.2736 -61.0377 174.1556 -178.7638 63.9248 -60.8819 -174.4182 70.5195 -50.974 78.4191 -36.6433 -158.1368 -48.8197 -163.882 74.6245 56.4932 173.0291 -61.6738 -55.1127 61.4233 -173.2796 -179.2621 -62.7262 62.5709 -38.1116 80.1264 -159.7201 68.247 -173.515 -53.3615 -163.9606 -45.7227 74.4308 33.9113 155.9603 -81.9535 -72.3056 49.7433 171.8296 159.7907 -78.1604 43.9258 3.7035 -114.3737 125.0941 125.6795 7.6023 -112.93 -113.8801 128.0427 7.5105 -64.8505 171.1263 51.5502 179.2543 55.2311 -64.3449 57.2681 -66.7551 173.6689 -117.4972 120.5943 0.9378 1.6081 -120.3004 120.0431 121.7514 -0.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,6,9,10,4,5,3,8,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s3;s4s8;s2s5;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.265682 0.000000 2.488068 3.051802 0.000000 3.386038 4.705138 2.274865 0.000000 3.802432 2.446260 1.561133 2.445657 0.000000 3.010615 4.053881 1.552971 1.556573 2.427750 0.000000 4.260025 3.834212 2.442592 1.555710 1.558788 2.411675 0.000000 1.437280 4.316306 1.561656 2.431929 2.501533 2.406204 2.952637 0.000000 2.383258 5.238003 2.449335 1.553657 2.955027 2.409624 2.520930 1.551975 0.000000 5.017595 1.435892 2.562394 3.588285 1.532136 3.195859 2.567882 3.877784 4.404190 0.000000 2.750296 2.706545 1.095581 3.322265 2.239987 2.262022 3.422652 2.256602 3.438844 2.725909 0.000000 4.187208 5.633366 3.320249 1.095296 3.432005 2.262006 2.237563 3.416855 2.234897 4.411670 4.321488 0.000000 3.970242 2.655333 2.208269 3.173871 1.110865 3.370810 2.206568 2.617589 3.236303 2.162881 2.742615 4.175444 0.000000 2.722175 4.898227 2.225993 2.234803 3.432394 1.098995 3.421930 2.674512 2.677560 4.205933 2.679298 2.684445 4.279123 0.000000 4.031431 3.895122 2.236198 2.239964 2.731749 1.094866 2.705088 3.419808 3.421803 2.963854 2.677690 2.681140 3.814302 1.771729 0.000000 5.206202 4.010747 3.193690 2.201095 2.222387 2.855035 1.100083 3.967998 3.485019 2.589909 4.046457 2.498172 2.984431 3.883959 2.727465 0.000000 4.689850 4.467858 3.226444 2.216614 2.214825 3.380705 1.098708 3.320266 2.711159 3.292497 4.221507 2.724098 2.354010 4.305121 3.786603 1.762934 0.000000 2.056809 4.350339 2.246620 3.247298 2.725364 3.398621 3.367456 1.104448 2.242348 4.100900 2.751996 4.243943 2.365225 3.766192 4.335271 4.436397 3.461619 0.000000 3.143879 5.690843 3.236127 2.224716 3.328023 3.384517 2.727051 2.216560 1.096773 4.830879 4.237233 2.730613 3.321337 3.761330 4.318495 3.714744 2.454873 2.422437 0.000000 2.340711 6.154433 3.187595 2.212172 3.970925 2.845370 3.498080 2.189569 1.105357 5.358266 4.048752 2.518485 4.304167 2.682117 3.869398 4.353682 3.717088 2.952213 1.770083 0.000000 5.943686 2.076123 3.529210 4.124456 2.197574 4.040336 2.807066 4.693139 5.020508 1.104220 3.806106 4.817736 2.573475 5.105840 3.742482 2.557010 3.291001 4.807697 5.266353 6.032326 0.000000 5.210177 1.992700 2.751320 3.628104 2.209668 2.923780 2.926329 4.246624 4.677998 1.106901 2.812381 4.309045 3.102625 3.851226 2.344778 2.707510 3.858542 4.707450 5.280997 5.497077 1.804873 0.000000 0.973454 5.019818 2.597850 4.021510 4.013593 3.313818 4.755682 2.005642 3.234338 5.018607 2.447892 4.882516 4.179148 2.999617 4.197810 5.645655 5.284727 2.460769 4.014571 3.273905 6.023246 5.167132 0.000000 5.401552 0.976028 3.399414 5.063431 2.645668 4.613048 4.079438 4.392583 5.383016 2.001179 3.118673 6.044448 2.429445 5.465451 4.624992 4.390485 4.499718 4.178259 5.681620 6.354076 2.377663 2.837601 5.174855 0.000000 2.1710538 1.0229808 0.8341957 -9.89777 -9.89699 -9.89056 -9.88441 -9.88216 -0.93524 -0.93072 -0.79181 -0.68704 -0.65031 -0.63309 -0.59965 -0.53291 -0.50812 -0.48209 -0.45544 -0.44742 -0.44627 -0.43359 -0.38254 -0.37045 -0.36017 -0.33664 -0.32645 -0.31284 -0.30596 -0.29538 -0.29442 -0.27925 -0.26977 -0.25974 -0.25275 -0.21611 -0.20705 0.04412 0.05552 0.08536 0.09731 0.10315 0.10902 0.11455 0.12673 0.13431 0.13801 0.14486 0.15211 0.16358 0.17444 0.17751 0.18877 0.19157 0.20317 0.21296 0.21956 0.24181 0.25254 0.25775 0.28038 0.29206 0.29449 0.30700 0.31104 0.34236 0.34570 0.36055 0.38171 0.39113 0.41121 0.42233 0.43248 0.44502 0.44995 0.45914 0.47131 0.48062 0.49884 0.51030 0.52604 0.53817 0.56067 0.58839 0.61063 0.63388 0.68159 0.73132 0.79083 0.81459 0.83237 0.85050 0.89549 0.91967 0.93124 0.96510 0.99663 1.00985 1.01469 1.04404 1.05842 1.08301 1.09107 1.11176 1.16113 1.17029 1.20471 1.21525 1.22485 1.28561 1.33204 1.36105 1.44880 1.48854 1.67864 1.79011 22.44345 22.54650 22.58514 22.63054 22.65315 22.67962 22.68090 22.69150 41.49758 41.55891 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 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4.963381 2.221638 2.234846 3.436775 1.103187 3.422771 2.655926 2.681423 4.259932 2.699122 2.691470 4.272141 0.000000 4.070618 3.956600 2.240069 2.237410 2.731133 1.104543 2.680732 3.424532 3.429510 3.013065 2.703404 2.693150 3.812973 1.800576 0.000000 5.255308 4.046277 3.173686 2.204630 2.224687 2.815975 1.107892 3.990125 3.500551 2.582663 4.020627 2.521838 3.008664 3.852684 2.646459 0.000000 4.809196 4.548740 3.268535 2.226811 2.248065 3.393359 1.104683 3.404856 2.743406 3.297973 4.263592 2.719489 2.398334 4.322412 3.769850 1.785165 0.000000 2.124813 4.337447 2.213608 3.248366 2.680743 3.382459 3.375201 1.110933 2.243921 4.050360 2.706155 4.251932 2.303950 3.748863 4.315385 4.434020 3.524544 0.000000 3.218442 5.711304 3.221168 2.230104 3.290346 3.386783 2.719018 2.234527 1.104229 4.803456 4.226565 2.744229 3.251412 3.771139 4.317664 3.735452 2.469842 2.425198 0.000000 2.362462 6.199821 3.174782 2.218230 3.955898 2.851237 3.503928 2.172845 1.104022 5.373657 4.048549 2.528673 4.261253 2.686782 3.887791 4.369758 3.743852 2.946447 1.790331 0.000000 5.986664 2.136717 3.542556 4.137011 2.185045 4.079691 2.792962 4.687064 4.992961 1.111914 3.821905 4.854420 2.539240 5.151563 3.790649 2.552977 3.239045 4.728581 5.192101 6.016305 0.000000 5.289900 2.046727 2.789219 3.633907 2.190341 2.973389 2.876875 4.270594 4.678843 1.103718 2.874781 4.329903 3.085623 3.922415 2.390557 2.589509 3.796096 4.673141 5.243722 5.515584 1.794134 0.000000 0.991344 5.118789 2.727581 4.170415 4.093282 3.516315 4.880107 2.024738 3.312803 5.135106 2.577020 5.043890 4.184270 3.220376 4.422612 5.765555 5.409819 2.394272 4.045758 3.346718 6.111643 5.367557 0.000000 5.468546 0.990794 3.453346 5.130001 2.704093 4.676773 4.153463 4.432391 5.417157 2.020025 3.142414 6.126487 2.496744 5.523171 4.684031 4.442224 4.586223 4.155427 5.685766 6.383714 2.408362 2.876854 5.220108 0.000000 2.1143492 1.0079929 0.8149870 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3916 NPrTT= 19558 LenC2= 3822 LenP2D= 13828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.59D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.831639749457 -462.875475909918 -0.043836160461 -463.065327665839 -0.189851755921 -463.066917087490 -0.001589421651 -463.070017688419 -0.003100600929 -463.070052975764 -0.000035287344 -463.070059606315 -0.000006630551 -463.070561865114 -0.000502258800 -463.070562241440 -0.000000376325 -463.070562216942 0.000000024497 -463.070562284854 -0.000000067912 -463.070562285776 -0.000000000922 -463.070562285876 -0.000000000100 -463.070562285873 0.000000000003 -463.070562286 14 4.611010474448e+02 -2.249133963359e+03 7.409569807918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.79952568e-01 3.18247577e-01 5.35770328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024257542 -0.004557312 -0.009499117 0.011146687 -0.022471386 -0.010846352 -0.003911384 0.006964363 0.005621287 0.000631227 0.000103774 -0.001573733 0.001064858 0.000338958 -0.004761775 -0.003005004 0.000114647 0.004134021 -0.005086001 0.003734538 0.001109647 0.004271033 0.001330818 -0.002429882 0.000687473 0.006193546 0.001220859 -0.001037681 0.004036304 -0.001698328 0.001919642 -0.005462188 0.001169581 -0.001761086 0.004063189 -0.001272404 0.001632021 -0.000843732 -0.000561497 -0.003511801 -0.001478029 0.000169158 0.005864275 0.002799708 -0.001936589 0.003761011 0.001213807 -0.003377959 -0.002013652 0.002238143 0.003457527 0.007222409 0.003271882 0.004335106 0.001186812 0.003330883 0.004753104 0.001992802 -0.003480766 -0.000615672 -0.001042708 0.008240735 0.000754545 -0.003286236 0.005932484 0.002920712 0.007187174 -0.013243935 -0.002875374 0.000345668 -0.002370430 0.011803137 0.024257542 0.005925743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.076092422204 -463.076100541743 -0.000008119539 -463.076100015870 0.000000525873 -463.076100836115 -0.000000820245 -463.076100840710 -0.000000004595 -463.076100842042 -0.000000001332 -463.076100842054 -0.000000000012 -463.076100842041 0.000000000013 -463.076100842 8 4.607615851426e+02 -2.239307706183e+03 7.362687572049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.757781 -18.752525 -9.943974 -9.941410 -9.906025 -9.899831 -9.896390 -9.894730 -9.886365 -9.885056 -0.923011 -0.918677 -0.790851 -0.686505 -0.651256 -0.630739 -0.596409 -0.528790 -0.502029 -0.479526 -0.451761 -0.445875 -0.441730 -0.430933 -0.381052 -0.367816 -0.356778 -0.334559 -0.323724 -0.313204 -0.304472 -0.295652 -0.292113 -0.278502 -0.271115 -0.263208 -0.259927 -0.219095 -0.209186 0.038444 0.048254 0.082223 0.092496 0.102204 0.108497 0.109575 0.124024 0.131245 0.136947 0.140131 0.151758 0.158650 0.164676 0.173787 0.180143 0.186941 0.195985 0.208890 0.217881 0.239851 0.247695 0.250189 0.275688 0.285713 0.295686 0.307595 0.307854 0.337060 0.342335 0.353397 0.376791 0.387210 0.409689 0.419476 0.430011 0.441608 0.443771 0.457441 0.465913 0.482266 0.493153 0.503878 0.525324 0.538669 0.559235 0.578385 0.607275 0.635306 0.677303 0.728396 0.789578 0.802255 0.828543 0.846402 0.886938 0.917794 0.925935 0.962522 0.983965 1.004204 1.013071 1.033879 1.052153 1.075388 1.091041 1.102837 1.151797 1.171878 1.195939 1.214773 1.224459 1.267360 1.329815 1.360160 1.449135 1.473594 1.657816 1.774158 22.442248 22.545736 22.580197 22.628138 22.652926 22.674792 22.679564 22.685629 41.484858 41.550653 29.119091 29.118106 15.960456 15.959321 15.958171 15.959002 15.957156 15.957708 15.956811 15.956915 2.537752 2.514236 1.344987 1.507130 1.512136 1.454195 1.519055 1.535629 1.400231 1.349236 1.059156 1.251513 1.288499 1.285982 1.257590 1.284312 1.298274 1.496090 1.289672 1.379289 1.337225 1.416450 1.373135 1.412719 1.333233 1.761956 1.882887 2.226425 2.169059 1.438107 1.457145 1.201756 1.507755 1.271820 1.403100 1.266503 1.340883 1.147057 1.214885 1.178076 1.264168 1.477252 1.751245 1.419200 1.394981 1.376650 1.378958 1.564624 1.230835 1.528179 1.758043 1.464374 1.276725 1.510870 1.535886 1.351600 1.161991 1.690865 1.706108 1.557197 1.681084 2.081594 1.797392 1.825229 1.914636 2.390678 2.931733 2.615766 2.638647 1.818722 2.071205 2.170193 1.896691 2.047005 1.891165 1.580276 1.620785 1.567456 2.369709 2.294260 2.655015 2.726728 2.837200 3.109949 2.998142 3.014468 2.973785 2.673877 2.845256 3.094669 3.040277 2.808939 2.996775 2.855035 2.885898 2.616751 2.723711 2.762606 2.838275 2.742994 2.768453 2.664815 2.888029 2.942706 2.980381 3.005415 4.701240 5.013355 57.419205 57.409913 57.411567 57.411414 57.408650 57.372736 57.379729 57.373312 105.851406 105.845866 4.607615851426D+02 PT661.600S 2018-03-23T18:43:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.451307 -0.423888 -0.258567 -0.121773 -0.101222 -0.516908 -0.515999 -0.100054 -0.474358 -0.421602 0.271255 0.235166 0.213413 0.244619 0.227596 0.230512 0.207615 0.211218 0.202106 0.254518 0.203538 0.222814 0.330271 0.331038 0.00000 -9.89983 -9.89639 -9.89473 -9.88637 -9.88506 -0.92301 -0.91868 -0.79085 -0.68651 -0.65126 -0.63074 -0.59641 -0.52879 -0.50203 -0.47953 -0.45176 -0.44587 -0.44173 -0.43093 -0.38105 -0.36782 -0.35678 -0.33456 -0.32372 -0.31320 -0.30447 -0.29565 -0.29211 -0.27850 -0.27111 -0.26321 -0.25993 -0.21909 -0.20919 0.03844 0.04825 0.08222 0.09250 0.10220 0.10850 0.10957 0.12402 0.13124 0.13695 0.14013 0.15176 0.15865 0.16468 0.17379 0.18014 0.18694 0.19599 0.20889 0.21788 0.23985 0.24770 0.25019 0.27569 0.28571 0.29569 0.30759 0.30785 0.33706 0.34233 0.35340 0.37679 0.38721 0.40969 0.41948 0.43001 0.44161 0.44377 0.45744 0.46591 0.48227 0.49315 0.50388 0.52532 0.53867 0.55923 0.57839 0.60727 0.63531 0.67730 0.72840 0.78958 0.80226 0.82854 0.84640 0.88694 0.91779 0.92593 0.96252 0.98397 1.00420 1.01307 1.03388 1.05215 1.07539 1.09104 1.10284 1.15180 1.17188 1.19594 1.21477 1.22446 1.26736 1.32982 1.36016 1.44914 1.47359 1.65782 1.77416 22.44225 22.54574 22.58020 22.62814 22.65293 22.67479 22.67956 22.68563 41.48486 41.55065 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85940 0.94830 0.91596 1.14079 1.00264 1.28582 0.44121 0.23357 0.49436 1.13238 0.85948 0.94830 0.90622 1.30281 1.05383 1.07414 0.51727 0.33242 0.30634 1.17437 0.81404 0.72488 0.59495 0.86272 0.89853 0.84587 0.03703 0.23099 0.04332 1.17439 0.81414 0.72667 0.56958 0.85537 0.89479 0.84599 0.02339 0.16994 0.04841 1.17437 0.81409 0.72503 0.56441 0.86267 0.85212 0.88989 0.00017 0.11024 0.11526 1.17432 0.81418 0.72288 0.64185 0.91365 0.85261 0.88640 0.27376 0.10632 0.11959 1.17433 0.81420 0.72271 0.65087 0.87297 0.86516 0.90800 0.13975 0.13554 0.22100 1.17451 0.81404 0.74121 0.57457 0.80855 0.82720 0.88288 0.06262 0.10836 0.11087 1.17431 0.81419 0.72596 0.63256 0.90522 0.84663 0.90680 0.17350 0.08651 0.20877 1.17444 0.81414 0.74254 0.64305 0.87558 0.73793 0.95982 0.13521 0.08296 0.24700 0.51530 0.21750 0.51844 0.24851 0.51747 0.27268 0.51243 0.24132 0.51561 0.26329 0.51453 0.26348 0.51600 0.27580 0.51960 0.27935 0.51555 0.28127 0.50950 0.23827 0.51525 0.28425 0.51685 0.25891 0.48988 0.18139 0.49116 0.17920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.454426 -0.433175 -0.226713 -0.122671 -0.108248 -0.505558 -0.504520 -0.104803 -0.474446 -0.412674 0.267204 0.233054 0.209852 0.246250 0.221105 0.221980 0.208204 0.201045 0.203186 0.252233 0.200503 0.224243 0.328733 0.329643 0.00000 3.22417870e-01 2.96229901e-01 7.19501358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8195 0.7529 1.8288 2.1408 -72.6705 -57.5929 -58.6433 1.0872 4.4256 -2.8015 -9.7016 5.3760 4.3256 1.0872 4.4256 -2.8015 -3.1848 -24.1625 1.6429 -6.9560 20.0850 15.0069 5.1716 -3.7118 1.5726 -9.4311 -1302.0632 -467.2538 -244.6890 -3.1343 48.4843 25.8394 -3.7176 -5.5959 -2.6074 -289.9318 -215.1404 -125.4620 -27.1052 14.3793 -8.2917 0 -463.0761008 6.763E-9 4.608E-5 -7.2128993,3.996947,3.2159523,0.8083032,3.2903465,-2.082847 C01 [X(C8H14O2)] 0.3224179 0.2962299 0.7195014 @ 0.000020253 0.000122871 0.000054238 -0.000047926 0.000094257 -0.000054867 0.000027742 0.000051554 -0.000002260 -0.000014723 -0.000045868 -0.000010126 -0.000097397 0.000037290 -0.000002669 0.000014474 -0.000015319 0.000007579 0.000039928 -0.000022629 0.000027978 -0.000156434 -0.000129823 -0.000118420 0.000027734 0.000052482 0.000037543 0.000114396 -0.000143424 -0.000006346 -0.000000877 -0.000013474 0.000004884 0.000009203 0.000009451 0.000002609 0.000010445 -0.000006124 0.000001613 -0.000002479 -0.000002935 -0.000006960 0.000013036 -0.000002829 -0.000005387 0.000008851 -0.000002813 -0.000000326 -0.000004969 0.000011576 0.000008378 0.000022559 0.000019552 0.000018952 -0.000004922 -0.000005909 0.000005477 -0.000000592 0.000008728 -0.000020765 0.000013946 0.000015462 0.000011580 0.000003498 -0.000005925 0.000010204 0.000016269 -0.000020942 -0.000002385 -0.000012014 -0.000005210 0.000039476 128.08440000000002 AuxInfo=1/0/N:7,6,9,10,4,5,3,8,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s3;s4s8;s2s5;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000281321 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,6,9,10,4,5,3,8,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s3;s4s8;s2s5;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9110.inp" -scrdir="/scratch/" chk=000281321-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 000281321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 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 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 1.0078250 1.0078250 0 0 0 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 (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| 0.000178 0.000060 0.014960 0.004247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.2012535352 128 296 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,6,9,10,4,5,3,8,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s3;s4s8;s2s5;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338768 0.000000 2.525367 3.110895 0.000000 3.439746 4.778135 2.279391 0.000000 3.850169 2.509119 1.563387 2.453695 0.000000 3.042642 4.123230 1.554224 1.556028 2.434005 0.000000 4.334277 3.906488 2.456309 1.557784 1.577158 2.408732 0.000000 1.477107 4.362895 1.555571 2.450998 2.507909 2.405225 2.992098 0.000000 2.443521 5.284901 2.441944 1.559653 2.939741 2.413695 2.527128 1.561691 0.000000 5.077008 1.474130 2.589988 3.625943 1.538850 3.246603 2.585299 3.893856 4.411521 0.000000 2.774921 2.736112 1.103200 3.339140 2.236501 2.283856 3.438184 2.244155 3.441275 2.743826 0.000000 4.233352 5.722756 3.332911 1.102172 3.453190 2.271713 2.244587 3.436290 2.243871 4.470014 4.349221 0.000000 4.008169 2.723223 2.208120 3.168787 1.111627 3.369966 2.225997 2.612765 3.196936 2.157400 2.736341 4.180233 0.000000 2.721451 4.963381 2.221637 2.234846 3.436774 1.103187 3.422771 2.655925 2.681423 4.259932 2.699122 2.691471 4.272141 0.000000 4.070618 3.956600 2.240069 2.237410 2.731133 1.104543 2.680732 3.424532 3.429510 3.013065 2.703404 2.693150 3.812973 1.800576 0.000000 5.255308 4.046277 3.173685 2.204630 2.224687 2.815975 1.107892 3.990124 3.500551 2.582662 4.020626 2.521838 3.008664 3.852684 2.646459 0.000000 4.809196 4.548740 3.268535 2.226812 2.248065 3.393359 1.104683 3.404857 2.743406 3.297973 4.263592 2.719490 2.398334 4.322412 3.769850 1.785165 0.000000 2.124813 4.337446 2.213608 3.248365 2.680742 3.382459 3.375201 1.110932 2.243921 4.050359 2.706154 4.251932 2.303949 3.748863 4.315385 4.434019 3.524543 0.000000 3.218443 5.711304 3.221168 2.230104 3.290345 3.386784 2.719018 2.234527 1.104230 4.803456 4.226565 2.744229 3.251411 3.771139 4.317665 3.735452 2.469842 2.425197 0.000000 2.362462 6.199820 3.174781 2.218230 3.955898 2.851236 3.503928 2.172845 1.104021 5.373656 4.048549 2.528673 4.261253 2.686781 3.887791 4.369757 3.743852 2.946446 1.790331 0.000000 5.986663 2.136717 3.542556 4.137010 2.185045 4.079691 2.792961 4.687064 4.992961 1.111913 3.821905 4.854419 2.539239 5.151563 3.790649 2.552977 3.239044 4.728579 5.192100 6.016304 0.000000 5.289900 2.046728 2.789219 3.633906 2.190341 2.973388 2.876875 4.270593 4.678843 1.103718 2.874781 4.329902 3.085622 3.922414 2.390557 2.589508 3.796095 4.673140 5.243722 5.515584 1.794134 0.000000 0.991343 5.118788 2.727581 4.170415 4.093282 3.516314 4.880107 2.024738 3.312803 5.135106 2.577020 5.043890 4.184270 3.220375 4.422612 5.765554 5.409819 2.394272 4.045758 3.346717 6.111642 5.367556 0.000000 5.468547 0.990794 3.453346 5.130001 2.704093 4.676773 4.153462 4.432391 5.417158 2.020025 3.142414 6.126488 2.496744 5.523171 4.684031 4.442224 4.586223 4.155426 5.685766 6.383714 2.408362 2.876854 5.220108 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,6,9,10,4,5,3,8,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s1s3;s4s8;s2s5;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1143489 1.0079929 0.8149870 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= 3916 NPrTT= 19558 LenC2= 3822 LenP2D= 13828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.59D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.845841698383 -462.885006088193 -0.039164389810 -463.069504652391 -0.184498564198 -463.072044906616 -0.002540254225 -463.075587077001 -0.003542170385 -463.075631178597 -0.000044101597 -463.075638136912 -0.000006958315 -463.076090179063 -0.000452042151 -463.076090435590 -0.000000256526 -463.076090472205 -0.000000036616 -463.076090559719 -0.000000087513 -463.076090560620 -0.000000000902 -463.076090560721 -0.000000000101 -463.076090560711 0.000000000010 -463.076090560715 -0.000000000005 -463.076090561 15 4.607616442604e+02 -2.239307768879e+03 7.362687805229e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35184521. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 7.78D+01 1.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 7.04D+00 3.26D-01. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.07D-02 1.77D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.25D-06 1.49D-04. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 9.90D-11 1.63D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 8.56D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.274 0.368 88.096 1.155 -0.319 77.830 136.928 1.735 142.215 2.644 -1.255 132.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.500S 2018-03-23T18:46:34.000+01:00 -18.75778 -18.75252 -9.94397 -9.94141 -9.90602 -9.89983 -9.89639 -9.89473 -9.88637 -9.88506 -0.92301 -0.91867 -0.79085 -0.68651 -0.65126 -0.63074 -0.59641 -0.52879 -0.50203 -0.47953 -0.45176 -0.44587 -0.44173 -0.43093 -0.38105 -0.36782 -0.35678 -0.33456 -0.32372 -0.31320 -0.30447 -0.29565 -0.29211 -0.27850 -0.27111 -0.26321 -0.25993 -0.21909 -0.20918 0.03844 0.04826 0.08223 0.09250 0.10220 0.10850 0.10957 0.12403 0.13125 0.13695 0.14013 0.15176 0.15865 0.16468 0.17379 0.18014 0.18694 0.19599 0.20889 0.21788 0.23985 0.24770 0.25019 0.27569 0.28571 0.29569 0.30759 0.30785 0.33706 0.34233 0.35340 0.37679 0.38721 0.40970 0.41948 0.43002 0.44161 0.44377 0.45744 0.46591 0.48227 0.49315 0.50388 0.52534 0.53867 0.55923 0.57839 0.60728 0.63531 0.67730 0.72840 0.78958 0.80226 0.82856 0.84640 0.88695 0.91780 0.92593 0.96252 0.98397 1.00420 1.01307 1.03388 1.05216 1.07539 1.09104 1.10284 1.15180 1.17188 1.19594 1.21478 1.22446 1.26736 1.32981 1.36016 1.44914 1.47359 1.65782 1.77416 22.44225 22.54574 22.58020 22.62814 22.65292 22.67479 22.67956 22.68563 41.48486 41.55066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.454434 -0.433172 -0.226688 -0.122654 -0.108135 -0.505601 -0.504605 -0.104796 -0.474442 -0.412710 0.267194 0.233056 0.209846 0.246270 0.221104 0.221986 0.208215 0.201035 0.203187 0.252222 0.200504 0.224244 0.328730 0.329644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.125704 -0.103528 0.040506 0.110401 0.101711 -0.038227 -0.074404 0.096239 -0.019033 0.012038 0.00000 -3.39718907e-01 2.95944729e-01 -7.11601706e-01 9.22744350e+01 3.67795623e-01 8.80962733e+01 1.15525276e+00 -3.18674955e-01 7.78300260e+01 -13.6667 0.0005 0.0005 0.0008 20.2546 24.1739 94.6310 125.7829 154.4788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.2727 125.7768 154.4457 194.1606 292.5030 299.7835 322.8155 361.7419 377.5582 430.4535 467.6306 491.2119 615.8122 741.9203 768.0790 827.6685 839.3926 855.0709 880.3767 917.2900 928.6071 934.7070 950.0156 955.6542 982.4089 991.3989 1023.7092 1046.3525 1066.5922 1093.7559 1109.5972 1117.1850 1145.1122 1167.0997 1175.8210 1190.8762 1230.7844 1244.4201 1259.9604 1269.0763 1270.9433 1295.1385 1306.5005 1316.8990 1325.4660 1359.0373 1369.3368 1373.6081 1458.1577 1464.4694 1469.5602 1481.9932 2947.5893 2953.3308 2960.5554 2985.9222 3014.7656 3017.2881 3053.8862 3059.4117 3066.4734 3070.9197 3082.2103 3089.3331 3554.8453 3557.5652 3.1995 3.9354 3.2817 2.4536 1.6890 1.6426 1.2380 2.5811 3.0003 2.2734 2.5777 2.3980 2.6410 4.0604 4.9175 2.6234 2.2542 2.4148 1.7643 2.2459 2.6794 2.6203 2.2605 1.9240 2.5402 2.0021 1.6091 1.4791 1.9456 1.6950 1.1825 1.1695 1.1806 1.7198 1.5033 1.5575 1.5333 1.5059 1.3486 1.3984 1.4020 1.4406 1.5839 1.4238 1.3988 1.3031 1.2765 1.4530 1.0861 1.0901 1.0819 1.0980 1.0751 1.0781 1.0847 1.0629 1.0608 1.0608 1.1014 1.0877 1.0955 1.0922 1.1040 1.1053 1.0657 1.0661 0.0168 0.0367 0.0461 0.0545 0.0851 0.0870 0.0760 0.1990 0.2520 0.2482 0.3321 0.3409 0.5901 1.3168 1.7092 1.0588 0.9358 1.0402 0.8057 1.1134 1.3613 1.3488 1.2020 1.0353 1.4445 1.1594 0.9935 0.9541 1.3041 1.1947 0.8578 0.8600 0.9121 1.3802 1.2246 1.3014 1.3685 1.3740 1.2614 1.3270 1.3343 1.4237 1.5929 1.4548 1.4480 1.4181 1.4103 1.6152 1.3606 1.3775 1.3767 1.4208 5.5034 5.5402 5.6013 5.5836 5.6808 5.6902 6.0520 5.9982 6.0692 6.0688 6.1795 6.2153 7.9347 7.9496 3.8456 1.0982 2.6781 11.6407 72.5288 77.4687 135.1986 6.9989 10.6709 15.7682 12.0363 21.0004 1.9186 0.7735 3.1018 3.8927 8.3332 5.1491 14.2634 14.4513 2.7235 4.3273 42.0527 18.2141 36.9019 46.0126 16.8012 19.8678 1.9326 8.3740 2.8934 13.8372 2.9395 8.6477 42.7543 15.7279 12.4612 3.1047 7.9820 0.8611 3.2822 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