Gaussian 09 GINC-KIMIK2068 CBGUSER 000224986 EM64L-G09RevD.01 1-Dec-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 204.13729999999993 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9625.inp" -scrdir="/scratch/" chk=000224986.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 000224986 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 16 16 16 12 12 12 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 12.0000000 12.0000000 12.0000000 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 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 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 R27 R28 R29 1 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 6 7 8 6 7 8 17 6 11 12 18 9 10 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.2033 1.1987 1.2016 1.5345 1.5385 1.537 1.1176 1.5281 1.5297 1.5278 1.1238 1.4991 1.4931 1.4164 1.3837 1.3847 1.0987 1.0975 1.0954 1.0969 1.0995 1.0955 1.4103 1.0912 1.4098 1.0909 1.3941 1.0913 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 6 6 6 7 7 8 6 6 6 11 11 12 1 1 4 2 2 4 3 3 4 7 7 10 8 8 9 5 5 5 19 19 20 5 5 5 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 17 8 17 17 11 12 18 12 18 18 4 5 5 4 9 9 4 10 10 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 113.267 110.3012 109.0489 105.7405 108.6841 109.7205 108.4409 109.793 108.7263 111.8141 109.4094 108.6083 121.0424 124.9372 114.0087 125.675 127.6315 106.5801 124.8727 128.197 106.9281 110.2597 128.7094 121.0303 110.2327 128.7184 121.0468 111.6298 110.7366 112.3886 106.9179 107.6301 107.2696 111.5166 111.4849 111.3668 106.9751 107.588 107.6831 118.0288 120.9766 120.9943 118.0198 121.0157 120.9643 120.9545 119.1606 119.8848 120.9193 119.1903 119.8903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 17 17 6 6 8 8 17 17 6 6 7 7 17 17 11 11 12 12 18 18 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 2 2 4 4 3 3 4 4 7 7 13 13 7 7 10 10 8 8 9 9 9 9 25 25 10 10 26 26 13 13 27 27 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 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 1 5 1 5 1 5 2 9 2 9 2 9 3 10 3 10 3 10 1 4 1 4 1 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 9 14 9 14 8 14 8 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 21.832 -159.3525 -96.457 82.3585 142.9885 -38.196 67.8313 -115.8043 -171.2665 5.098 -53.5306 122.8338 -62.2458 118.2544 174.9442 -4.5556 57.9051 -121.5947 -97.2025 84.0354 25.2301 -153.532 143.9211 -34.8409 61.3266 -179.6705 -59.7189 -59.8681 59.1348 179.0864 179.771 -61.2261 58.7255 64.8352 -54.6658 -174.9651 -174.7562 65.7427 -54.5565 -53.9286 -173.4296 66.2712 172.3889 -7.3276 -3.8819 176.4017 -177.1541 3.3777 2.3237 -177.1444 0.9894 -179.495 -179.2688 0.2468 179.5883 -0.5836 -0.1012 179.7268 179.2307 -0.6054 -0.1868 179.9771 -0.0935 179.8351 -179.9215 0.007 -0.008 -179.873 179.8282 -0.0368 0.1505 -179.9855 -179.7776 0.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6660 LenP2D= 22499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00348 0.00372 0.00398 0.00399 0.00979 0.01554 0.01725 0.02020 0.02057 0.02070 0.02125 0.02167 0.02181 0.02666 0.02765 0.02909 0.04058 0.04515 0.04989 0.05425 0.05528 0.05577 0.05637 0.05720 0.05907 0.06595 0.13897 0.15276 0.15917 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16043 0.16104 0.16671 0.17867 0.20085 0.22000 0.22608 0.24256 0.24489 0.24926 0.24986 0.25005 0.25110 0.27381 0.28330 0.28778 0.28976 0.29749 0.30103 0.31266 0.31538 0.31773 0.32127 0.33756 0.33856 0.33962 0.34057 0.34192 0.34314 0.34672 0.34680 0.34705 0.34737 0.38486 0.41384 0.43112 0.45306 0.46986 0.48519 0.78950 1.02955 1.04787 RFO step: Lambda=-1.45835433D-06. 1 2 3 0.00238205 0.00000360 0.00000000 0.00000457 0.00000423 0.00000423 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 R27 R28 R29 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 A51 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 2.37030 2.37181 2.37665 2.94382 2.91740 2.93527 2.08648 2.89003 2.94723 2.91308 2.09720 2.82071 2.81686 2.68271 2.66420 2.66579 2.08674 2.08642 2.08841 2.08628 2.08561 2.08752 2.67067 2.06789 2.67015 2.06810 2.69021 2.06998 2.06991 1.96369 1.89588 1.89646 1.82026 1.95887 1.92701 1.89177 1.94955 1.86727 1.94503 1.88830 1.91921 2.10618 2.16467 2.01212 2.19394 2.21393 1.87517 2.19250 2.22097 1.86965 1.91950 2.25013 2.11341 1.92411 2.24376 2.11521 1.92497 1.90961 1.96487 1.89203 1.88633 1.88424 1.94188 1.93187 1.92197 1.87945 1.89095 1.89633 2.05791 2.10004 2.12523 2.05692 2.10168 2.12458 2.11168 2.09155 2.07995 2.11122 2.09154 2.08043 0.47759 -2.68495 -1.52852 1.59212 2.65769 -0.50486 1.26974 -1.88934 -2.96200 0.16212 -0.87575 2.24837 -1.19165 1.93865 2.99390 -0.15898 0.88624 -2.26664 -1.75867 1.40467 0.39082 -2.72902 2.49191 -0.62793 1.13769 -3.06579 -0.97071 -1.01452 1.06518 -3.12293 -3.12651 -1.04680 1.04827 1.06830 -1.02075 -3.11795 -3.09594 1.09819 -0.99901 -1.00212 -3.09117 1.09482 3.01490 -0.10811 -0.10895 3.05122 -3.05277 0.07369 0.10035 -3.05637 0.00489 -3.12286 3.12961 0.00185 3.12391 -0.02048 0.00271 3.14150 -3.13008 0.01371 -0.00508 3.13870 -0.00394 3.13906 3.14049 0.00031 0.00384 -3.13859 -3.13998 0.00079 0.00068 -3.14009 3.14086 0.00010 0.00003 -0.00039 -0.00042 0.00020 0.00022 0.00014 -0.00007 0.00020 0.00001 -0.00005 -0.00004 0.00020 0.00021 -0.00003 -0.00002 0.00000 0.00006 0.00006 0.00005 0.00006 0.00004 0.00008 0.00017 0.00003 0.00017 0.00004 -0.00002 0.00002 0.00002 -0.00006 -0.00005 0.00005 0.00004 0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00007 -0.00008 0.00004 0.00002 -0.00006 0.00009 -0.00002 -0.00007 0.00002 -0.00005 0.00003 0.00007 -0.00006 -0.00001 0.00004 0.00005 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00004 -0.00006 0.00003 0.00005 -0.00008 -0.00004 -0.00004 0.00008 -0.00003 -0.00005 0.00008 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00005 -0.00003 0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00032 -0.00049 -0.00049 0.00026 0.00052 0.00038 0.00004 0.00018 -0.00033 0.00023 -0.00028 0.00065 0.00057 0.00010 -0.00010 -0.00008 0.00016 0.00008 0.00015 0.00015 0.00017 0.00008 0.00032 0.00006 0.00029 0.00007 -0.00015 0.00003 0.00003 -0.00002 0.00018 0.00004 0.00016 -0.00045 0.00011 -0.00015 0.00001 -0.00024 0.00028 0.00008 0.00000 0.00019 0.00000 -0.00011 0.00007 0.00008 -0.00014 0.00019 0.00001 -0.00014 0.00004 -0.00003 -0.00001 0.00014 -0.00004 -0.00010 0.00016 0.00009 0.00001 -0.00020 -0.00003 -0.00005 0.00006 0.00027 0.00006 -0.00013 -0.00010 -0.00018 0.00013 0.00011 -0.00024 0.00017 0.00014 -0.00030 -0.00010 -0.00011 0.00021 -0.00008 -0.00015 0.00023 -0.00099 0.00075 -0.00129 0.00045 -0.00155 0.00019 -0.00086 -0.00074 -0.00055 -0.00044 -0.00055 -0.00044 0.00015 0.00046 0.00000 0.00031 0.00037 0.00069 -0.00003 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0.00011 -0.00038 -0.00064 -0.00042 -0.00016 0.00010 0.00036 0.00001 -0.00025 0.00027 0.00001 2.37013 2.37111 2.37589 2.94462 2.91836 2.93585 2.08622 2.89073 2.94711 2.91283 2.09707 2.82151 2.81765 2.68258 2.66402 2.66565 2.08693 2.08661 2.08852 2.08647 2.08575 2.08776 2.67113 2.06799 2.67059 2.06822 2.69005 2.07002 2.06995 1.96286 1.89506 1.89717 1.82044 1.95915 1.92742 1.89237 1.94949 1.86664 1.94525 1.88844 1.91893 2.10622 2.16498 2.01181 2.19406 2.21407 1.87490 2.19282 2.22095 1.86935 1.91960 2.24995 2.11350 1.92444 2.24355 2.11510 1.92529 1.90996 1.96502 1.89161 1.88613 1.88398 1.94178 1.93199 1.92182 1.87939 1.89115 1.89632 2.05804 2.10040 2.12474 2.05710 2.10213 2.12395 2.11150 2.09119 2.08049 2.11111 2.09108 2.08100 0.47825 -2.68214 -1.52712 1.59567 2.65866 -0.50174 1.27092 -1.88831 -2.96209 0.16187 -0.87509 2.24887 -1.19302 1.93757 2.99380 -0.15879 0.88548 -2.26711 -1.75597 1.40514 0.39417 -2.72790 2.49448 -0.62760 1.13641 -3.06717 -0.97207 -1.01629 1.06331 -3.12478 -3.12815 -1.04855 1.04655 1.06719 -1.02180 -3.11897 -3.09617 1.09802 -0.99914 -1.00222 -3.09121 1.09481 3.01499 -0.10859 -0.10871 3.05090 -3.05251 0.07444 0.10031 -3.05592 0.00477 -3.12344 3.13000 0.00179 3.12419 -0.01947 0.00236 -3.14129 -3.13018 0.01309 -0.00464 3.13863 -0.00357 3.13918 3.14011 -0.00033 0.00342 -3.13875 -3.13987 0.00115 0.00069 -3.14034 3.14113 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000072 0.009807 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.662499e-06 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 R27 R28 R29 1 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 6 7 8 6 7 8 17 6 11 12 18 9 10 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.2543 1.2551 1.2577 1.5578 1.5438 1.5533 1.1041 1.5293 1.5596 1.5415 1.1098 1.4927 1.4906 1.4196 1.4098 1.4107 1.1043 1.1041 1.1051 1.104 1.1037 1.1047 1.4133 1.0943 1.413 1.0944 1.4236 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A51 6 6 6 7 7 8 6 6 6 11 11 12 1 1 4 2 2 4 3 3 4 7 7 10 8 8 9 5 5 5 19 19 20 5 5 5 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 17 8 17 17 11 12 18 12 18 18 4 5 5 4 9 9 4 10 10 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 112.5114 108.6257 108.6589 104.2931 112.2348 110.4098 108.3907 111.7008 106.9869 111.442 108.1914 109.9628 120.6755 124.0266 115.2861 125.7037 126.8487 107.4392 125.6211 127.252 107.1233 109.9791 128.9227 121.0897 110.2436 128.5582 121.1926 110.2929 109.4123 112.5787 108.4052 108.0786 107.9589 111.2615 110.688 110.1207 107.6844 108.3434 108.6517 117.9097 120.3236 121.7665 117.8528 120.4175 121.7296 120.9906 119.8373 119.1721 120.9639 119.8362 119.1999 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 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 7 7 8 8 17 17 6 6 8 8 17 17 6 6 7 7 17 17 11 11 12 12 18 18 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 2 2 4 4 3 3 4 4 7 7 13 13 7 7 10 10 8 8 9 9 9 9 25 25 10 10 26 26 13 13 27 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 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 1 5 1 5 1 5 2 9 2 9 2 9 3 10 3 10 3 10 1 4 1 4 1 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 9 14 9 14 8 14 8 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 27.3642 -153.8364 -87.5778 91.2216 152.2742 -28.9264 72.7505 -108.251 -169.71 9.2885 -50.1766 128.822 -68.2764 111.0766 171.5381 -9.1089 50.778 -129.8689 -100.7642 80.4818 22.3926 -156.3615 142.7762 -35.9779 65.185 -175.6567 -55.6175 -58.128 61.0304 -178.9305 -179.1358 -59.9775 60.0616 61.2092 -58.4847 -178.6452 -177.3843 62.9218 -57.2388 -57.4171 -177.111 62.7285 172.7411 -6.1945 -6.2426 174.8218 -174.9108 4.2219 5.7499 -175.1174 0.2803 -178.9269 179.3133 0.106 178.9871 -1.1733 0.1553 -180.0051 -179.3401 0.7853 -0.2913 179.8341 -0.226 179.855 179.9369 0.0179 0.2198 -179.8278 -179.9074 0.045 0.0387 -179.914 179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239702 0.000000 3.924700 4.731276 0.000000 2.388925 2.440275 2.432729 0.000000 2.426736 4.446379 3.277118 2.568618 0.000000 1.203314 3.160101 3.052802 1.534487 1.528085 0.000000 2.826293 1.198722 3.612451 1.538491 3.908696 2.566459 0.000000 3.271406 3.609860 1.201590 1.537021 3.274876 2.520654 2.452015 0.000000 3.672197 2.424613 3.549079 2.435279 4.868539 3.525942 1.499118 2.387141 0.000000 3.887631 3.546002 2.427369 2.434818 4.592756 3.511249 2.392509 1.493131 1.416407 0.000000 3.276254 4.573016 4.438210 3.255487 1.529726 2.480718 4.386693 4.326611 5.630099 5.602826 0.000000 2.819880 5.599253 4.155687 3.842739 1.527785 2.500051 5.063112 4.308210 5.880087 5.526867 2.532015 0.000000 4.718158 3.101815 4.806262 3.791765 6.195102 4.785294 2.599327 3.700331 1.383715 2.437520 6.920575 7.131297 0.000000 5.055958 4.803031 3.105842 3.792213 5.758761 4.765878 3.707133 2.594878 2.438589 1.384719 6.877292 6.542422 2.843857 0.000000 5.718957 4.485267 5.172221 4.775406 7.105835 5.769622 3.838527 4.254579 2.395306 2.776741 7.994843 7.946977 1.410261 2.439405 0.000000 5.859508 5.168264 4.489771 4.775767 6.923985 5.762243 4.261514 3.832958 2.777672 2.395639 7.976742 7.695269 2.440247 1.409783 1.394089 0.000000 3.204277 2.753286 2.782533 1.117585 2.664960 2.173261 2.171997 2.184189 3.199533 3.199861 2.902432 4.147733 4.507764 4.508211 5.515117 5.515212 0.000000 3.232458 4.876626 2.550302 2.639122 1.123771 2.168069 4.155909 2.897842 4.912293 4.359874 2.178409 2.166262 6.286666 5.408692 7.055841 6.689908 2.578985 0.000000 3.172700 4.543135 5.255812 3.733078 2.187716 2.751506 4.582746 4.977092 5.922726 6.104741 1.098654 2.804032 7.114866 7.418972 8.278878 8.409043 3.531452 3.107878 0.000000 4.244113 5.642555 4.992199 4.205129 2.175657 3.449466 5.429248 5.099776 6.623700 6.469726 1.097508 2.784240 7.943249 7.685413 8.969437 8.858829 3.755111 2.526223 1.764463 0.000000 3.673814 4.108436 4.382392 2.992649 2.194644 2.748277 4.010134 4.162138 5.310598 5.374902 1.095408 3.497722 6.580233 6.684782 7.695172 7.739252 2.315451 2.533552 1.770862 1.765854 0.000000 3.002769 5.933278 3.849012 4.024001 2.183230 2.801999 5.227684 4.122927 5.779448 5.244857 3.491003 1.096867 6.984567 6.082113 7.632626 7.244833 4.519562 2.476652 3.833111 3.770594 4.348642 0.000000 2.605998 5.567436 4.963191 4.230002 2.184829 2.721185 5.203905 4.904642 6.101234 5.962727 2.848577 1.099492 7.253379 7.021510 8.149900 8.050495 4.625915 3.096089 2.679503 3.217717 3.852311 1.765275 0.000000 3.883247 6.509595 4.790384 4.698431 2.180320 3.464874 6.004743 5.121190 6.859468 6.436199 2.757558 1.095493 8.146384 7.423146 8.950721 8.637438 4.815158 2.554242 3.097385 2.558732 3.776436 1.769011 1.772206 0.000000 5.026936 2.958263 5.705420 4.320207 6.682771 5.220198 2.892363 4.544493 2.158615 3.431846 7.239042 7.629955 1.091191 3.935046 2.182755 3.431154 4.960818 6.909736 7.293987 8.301843 6.859517 7.588092 7.625550 8.657602 0.000000 5.577380 5.702205 2.961900 4.320670 5.953256 5.188735 4.550882 2.889948 3.432716 2.159649 7.165673 6.632365 3.934712 1.090856 3.429961 2.181728 4.961164 5.440254 7.811079 7.861132 7.035674 6.061557 7.232092 7.419964 5.025900 0.000000 6.623541 5.231628 6.257828 5.804314 8.142238 6.765862 4.747674 5.344572 3.383404 3.867960 8.998752 8.955672 2.163193 3.425473 1.091252 2.156460 6.527803 8.131255 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AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395845 0.000000 3.966762 4.838127 0.000000 2.448218 2.494054 2.503982 0.000000 2.461503 4.467716 3.496034 2.607844 0.000000 1.254309 3.239212 3.139109 1.557803 1.529336 0.000000 2.870960 1.255108 3.663515 1.543824 3.916401 2.579092 0.000000 3.233075 3.660280 1.257666 1.553277 3.390291 2.526866 2.445425 0.000000 3.550988 2.459746 3.599608 2.447988 4.876257 3.475373 1.492658 2.387825 0.000000 3.728223 3.592005 2.464399 2.449087 4.640713 3.452481 2.385671 1.490619 1.419631 0.000000 3.355857 4.490065 4.675511 3.271641 1.559608 2.505246 4.335751 4.440284 5.599212 5.644836 0.000000 2.868033 5.675848 4.392148 3.921159 1.541536 2.541386 5.119578 4.449079 5.913797 5.590006 2.562511 0.000000 4.579625 3.134529 4.875882 3.829100 6.205679 4.743777 2.619148 3.726135 1.409836 2.463736 6.880275 7.159652 0.000000 4.858296 4.870424 3.133816 3.831023 5.828667 4.710744 3.726413 2.614060 2.465716 1.410675 6.955746 6.612288 2.878253 0.000000 5.520026 4.522265 5.230166 4.812809 7.125811 5.708625 3.855301 4.279874 2.418715 2.804616 7.981031 7.972103 1.413255 2.468396 0.000000 5.636928 5.227330 4.522659 4.813719 6.966776 5.695315 4.282499 3.851136 2.806296 2.418475 8.013481 7.734985 2.468961 1.412980 1.423597 0.000000 3.280761 2.829712 2.812710 1.104117 2.655160 2.178623 2.211897 2.197248 3.271136 3.262078 2.908898 4.159132 4.613386 4.600300 5.625257 5.620036 0.000000 3.239539 4.879668 2.813861 2.652557 1.109789 2.135933 4.158489 3.049985 4.968142 4.475300 2.178237 2.185435 6.361228 5.570802 7.163256 6.830058 2.501321 0.000000 3.263204 4.480536 5.474201 3.770420 2.201442 2.792518 4.544400 5.072844 5.862585 6.107835 1.104255 2.800478 7.028300 7.440176 8.202237 8.380171 3.593319 3.099640 0.000000 4.325271 5.548917 5.225034 4.203769 2.189979 3.465214 5.372556 5.211921 6.600999 6.523913 1.104086 2.810039 7.916275 7.785813 8.976515 8.920045 3.717013 2.502797 1.791164 0.000000 3.729734 3.940875 4.604629 2.970498 2.230976 2.749190 3.902251 4.256472 5.253656 5.408520 1.105138 3.537991 6.515915 6.767924 7.671852 7.779124 2.319728 2.551423 1.788328 1.786834 0.000000 2.988601 6.042871 4.070779 4.107528 2.197605 2.820699 5.304793 4.264053 5.832637 5.314559 3.529890 1.104014 7.037352 6.150741 7.676197 7.290059 4.526338 2.525219 3.829774 3.810126 4.398021 0.000000 2.697075 5.651601 5.194865 4.321049 2.190085 2.790331 5.267484 5.038241 6.115846 6.003121 2.840181 1.103655 7.249244 7.056820 8.131422 8.047550 4.660786 3.105314 2.629618 3.211803 3.850109 1.782461 0.000000 3.947512 6.554077 5.016374 4.750011 2.183623 3.496744 6.038795 5.253402 6.890232 6.505508 2.786038 1.104668 8.177418 7.512245 8.989654 8.698054 4.788547 2.542525 3.109271 2.580178 3.815900 1.790743 1.793923 0.000000 4.920775 2.966629 5.773815 4.347178 6.664726 5.181242 2.908279 4.564406 2.177821 3.454263 7.147791 7.635576 1.094279 3.972459 2.196149 3.469421 5.054344 6.945153 7.160925 8.219925 6.733456 7.626805 7.600921 8.659335 0.000000 5.371400 5.767503 2.962438 4.350479 6.036448 5.128516 4.563836 2.902405 3.456541 2.179671 7.275684 6.711358 3.972571 1.094390 3.468835 2.195607 5.033451 5.624771 7.859846 7.997995 7.157974 6.131521 7.275982 7.524844 5.066722 0.000000 6.427646 5.276498 6.317278 5.850003 8.158743 6.710214 4.778023 5.374569 3.417214 3.899812 8.975784 8.973423 2.176601 3.450658 1.095384 2.178691 6.649888 8.237879 9.135315 9.993073 8.652676 8.672239 9.069336 10.010009 2.534421 4.363875 0.000000 6.602717 6.314438 5.275209 5.851129 7.914474 6.690213 5.377093 4.773072 3.901452 3.417214 9.026039 8.602323 3.451309 2.176314 2.178966 1.095350 6.641949 7.726450 9.413552 9.903944 8.818514 8.067802 8.937265 9.548217 4.364675 2.533567 2.491901 0.000000 1.0638527 0.3449290 0.2994843 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6643 LenP2D= 22405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.968906968540 -727.072387491065 -0.103480522525 -727.200022109742 -0.127634618676 -726.534598494605 0.665423615137 -727.251994064012 -0.717395569407 -727.306419801959 -0.054425737947 -727.310580626423 -0.004160824464 -727.310613423875 -0.000032797452 -727.310634435679 -0.000021011803 -727.310636430982 -0.000001995304 -727.310706612482 -0.000070181500 -727.310706707432 -0.000000094950 -727.310706795585 -0.000000088153 -727.310706908148 -0.000000112564 -727.310706918168 -0.000000010019 -727.310706918520 -0.000000000352 -727.310706918555 -0.000000000035 -727.310706918544 0.000000000010 -727.310706918551 -0.000000000007 -727.310706919 19 7.247683404029e+02 -3.800979485038e+03 1.296926545529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83705457e-01 -6.16607134e-01 4.26001415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006702341 0.031158444 -0.071185237 -0.013012623 0.084648454 0.004528891 -0.028873149 -0.079453317 0.016479799 -0.001411845 0.010379135 0.014823782 0.002690270 -0.013750008 -0.001794791 -0.008529531 -0.030961295 0.065441220 0.015828243 -0.080438514 -0.002507887 0.029803991 0.068566002 -0.012106427 -0.014171940 -0.003906132 0.002055582 -0.012908572 0.009453140 0.000385851 -0.006147465 0.005743460 0.005176259 -0.004113263 -0.001156407 -0.006260953 0.012689851 0.010141450 -0.003737358 0.009775923 -0.013327413 -0.001264813 0.006014316 0.016798465 -0.002859872 0.002492692 -0.017585516 0.000843977 0.000473890 -0.003436583 -0.006368077 -0.000020585 0.008829937 -0.003969805 0.000055866 0.003032595 -0.003620573 -0.003128660 -0.003710660 0.001556405 0.003228997 0.002809347 0.005554974 0.003316784 -0.003575941 -0.002048227 -0.000107596 0.003268047 -0.001292993 -0.005031378 -0.002499018 0.003308488 -0.000373539 0.002415753 -0.000083807 -0.000777041 -0.002605568 0.000311976 0.002848695 0.000446452 -0.000768807 0.002685328 -0.001284307 -0.000597578 0.084648454 0.022186351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.326761570773 -727.326987922434 -0.000226351661 -727.326975315342 0.000012607092 -727.326990043156 -0.000014727815 -727.327092335889 -0.000102292733 -727.327092265733 0.000000070156 -727.327092547608 -0.000000281875 -727.327092606695 -0.000000059087 -727.327092624293 -0.000000017598 -727.327092626592 -0.000000002299 -727.327092626623 -0.000000000031 -727.327092626636 -0.000000000014 -727.327092626632 0.000000000004 -727.327092627 13 7.238142974394e+02 -3.777351301539e+03 1.285721399874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V -18.782647 -18.777254 -18.773408 -10.016982 -10.011129 -10.007628 -9.947900 -9.946144 -9.945559 -9.945284 -9.944072 -9.942831 -9.939091 -9.923626 -9.901275 -9.886927 -0.979585 -0.972583 -0.967694 -0.826418 -0.769364 -0.738426 -0.715548 -0.695235 -0.624941 -0.611392 -0.609024 -0.568029 -0.529270 -0.524911 -0.485313 -0.458591 -0.452658 -0.449915 -0.441930 -0.417210 -0.408673 -0.398119 -0.394783 -0.392932 -0.377530 -0.365735 -0.364050 -0.359844 -0.353541 -0.346844 -0.337374 -0.332844 -0.328172 -0.324546 -0.305806 -0.301807 -0.263652 -0.262177 -0.239435 -0.216576 -0.215902 -0.128716 -0.108760 -0.079491 -0.030909 -0.025182 0.071515 0.083223 0.090618 0.093370 0.097882 0.107993 0.111049 0.115987 0.124591 0.133125 0.143132 0.145685 0.155485 0.166858 0.172430 0.173762 0.183311 0.187195 0.192786 0.207857 0.212353 0.217291 0.221069 0.234663 0.241174 0.257415 0.259136 0.271233 0.275932 0.286013 0.292473 0.301625 0.304025 0.310003 0.318121 0.325433 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1.440103 1.663675 1.589466 1.355367 1.529064 1.751262 1.514245 1.378552 1.653619 1.481183 1.146177 1.398741 1.279457 1.661194 1.243872 1.177101 1.530200 1.615946 2.048938 2.027689 1.323748 1.702261 1.532688 1.521899 1.084267 1.499455 1.627919 1.550130 1.414418 1.383414 1.269327 1.402879 1.297872 2.313096 2.323522 2.345110 1.912625 1.665188 2.067894 1.833379 1.759016 1.210567 1.326318 1.267731 1.845879 1.195242 1.187481 1.141494 1.253711 1.200459 1.244593 1.225280 1.566368 1.365486 1.484781 1.532654 1.111797 1.714437 1.476971 1.192488 1.222658 1.488944 1.383074 1.424313 1.570253 1.369585 1.431973 1.424471 1.737341 1.606807 1.769543 1.420170 1.548940 1.855369 1.995108 1.670941 1.917484 1.676249 1.792349 1.346322 1.696282 1.643204 1.938543 1.768756 1.952349 2.213431 1.965411 1.940661 2.306996 2.274949 2.067510 1.726850 2.264604 2.175828 2.129103 1.844776 2.124143 2.208265 2.982244 2.827728 2.028154 1.908227 1.873254 2.095439 3.263244 2.288268 2.172615 2.501918 2.466999 2.554809 2.257725 2.476237 2.572221 2.583975 2.572617 2.542151 2.634466 2.744161 2.739616 2.762419 2.907315 2.798507 2.849477 3.115702 2.934083 2.868341 3.015854 2.941627 2.689258 2.886943 2.880302 2.695074 2.657070 2.724098 2.584697 2.698185 2.687654 2.942719 2.980279 2.706013 2.696674 2.688053 2.970705 2.893823 5.121030 5.207331 5.207998 57.412723 57.412076 57.412217 57.407821 57.401872 57.408892 57.401799 57.396533 57.383968 57.397575 57.392564 57.385652 57.385764 105.844640 105.840902 105.842503 7.238142974394D+02 PT1773.300S Fri Dec 1 17:20:11 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 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.131010 -0.101977 -0.126683 -0.487649 -0.155761 0.206505 -0.041481 -0.019421 0.255700 0.244497 -0.706491 -0.718914 -0.378881 -0.384775 -0.211754 -0.211728 0.290702 0.261810 0.236215 0.232339 0.220211 0.227945 0.236806 0.216854 0.279972 0.278129 0.244520 0.244318 0.00000 -10.00763 -9.94790 -9.94614 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78265 -18.77725 -18.77341 -10.01698 -10.01113 -10.00763 -9.94790 -9.94614 -9.94556 -9.94528 -9.94407 -9.94283 -9.93909 -9.92363 -9.90127 -9.88693 -0.97958 -0.97258 -0.96769 -0.82642 -0.76936 -0.73843 -0.71555 -0.69523 -0.62494 -0.61139 -0.60902 -0.56803 -0.52927 -0.52491 -0.48531 -0.45859 -0.45266 -0.44991 -0.44193 -0.41721 -0.40867 -0.39812 -0.39478 -0.39293 -0.37753 -0.36573 -0.36405 -0.35984 -0.35354 -0.34684 -0.33737 -0.33284 -0.32817 -0.32455 -0.30581 -0.30181 -0.26365 -0.26218 -0.23944 -0.21658 -0.21590 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13255 0.85911 0.98069 0.85795 1.28415 0.99468 1.08498 0.41406 0.33698 0.22400 1.13256 0.85910 0.98228 0.85578 1.31084 1.07354 0.97533 0.40532 0.20897 0.34359 1.13255 0.85911 0.98050 0.85732 1.28133 1.09700 0.98284 0.39647 0.23756 0.34132 1.17424 0.81390 0.71972 0.69398 0.89080 0.86490 0.91530 0.11007 0.06647 0.22669 1.17432 0.81408 0.72656 0.58283 0.84717 0.88263 0.89840 0.05058 0.10183 0.08785 1.17473 0.81370 0.79520 0.37944 0.88617 0.69636 0.83869 0.03449 0.14431 0.01317 1.17462 0.81368 0.78779 0.36108 0.89958 0.87069 0.69169 0.17794 0.08201 0.15875 1.17463 0.81367 0.78683 0.37863 0.89368 0.86650 0.70034 0.15040 0.08897 0.15277 1.17437 0.81374 0.75760 0.46731 0.90744 0.91994 0.77868 -0.02715 -0.24332 0.19576 1.17436 0.81375 0.75679 0.45865 0.89968 0.92630 0.78335 -0.02249 -0.22530 0.18598 1.17426 0.81433 0.72565 0.69774 0.89724 0.89079 0.91255 0.19802 0.16395 0.20797 1.17424 0.81433 0.72410 0.70281 0.90281 0.92163 0.88550 0.20382 0.21937 0.14741 1.17439 0.81400 0.75676 0.55686 0.89457 0.96345 0.74899 0.06098 0.19871 0.19616 1.17439 0.81400 0.75624 0.55937 0.89567 0.96115 0.75011 0.06381 0.19539 0.20128 1.17445 0.81413 0.76046 0.53365 0.92546 0.91454 0.75053 0.13041 -0.02293 0.22572 1.17445 0.81413 0.76021 0.53286 0.92010 0.92079 0.75063 0.10742 0.00759 0.21797 0.50382 0.20401 0.51093 0.23309 0.50900 0.25686 0.50949 0.26201 0.51190 0.26679 0.50984 0.26221 0.50754 0.25913 0.51024 0.27822 0.51043 0.20967 0.51069 0.21093 0.51398 0.24349 0.51400 0.24366 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 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.169149 -0.147300 -0.166012 -0.476067 -0.166254 0.223735 -0.017831 -0.006417 0.255634 0.248935 -0.682509 -0.696019 -0.364869 -0.371411 -0.206417 -0.206140 0.292171 0.255983 0.234147 0.228499 0.221309 0.227957 0.233336 0.211540 0.279898 0.278377 0.242530 0.242343 0.00000 8.97198884e-01 -5.12596090e-01 2.92216892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2805 -1.3029 0.7427 2.7294 -67.4901 -103.1449 -97.6608 -0.1142 -6.9973 2.4498 21.9418 -13.7129 -8.2288 -0.1142 -6.9973 2.4498 63.4826 -11.7429 -0.9091 32.8318 -4.0341 -14.5290 8.8443 1.4139 -23.1677 -5.0241 -3297.0121 -1021.6035 -426.3785 -15.2070 -86.0025 -33.5140 -15.4195 16.6580 -3.4470 -714.9506 -717.3710 -241.7756 -8.3116 6.2695 -3.3948 0 -727.3270926 2.942E-9 1.697E-4 16.3131773,-10.195231,-6.1179463,-0.0848806,-5.2023343,1.8213866 C01 [X(C13H12O3)] 0.8971989 -0.5125961 0.2922169 @ -0.000002493 0.000088052 -0.000002676 0.000077614 -0.000383602 -0.000036562 0.000186341 0.000376602 -0.000074566 -0.000115823 0.000048680 0.000468822 -0.000267140 0.000041286 0.000096349 0.000178975 -0.000203206 -0.000361032 -0.000139405 0.000708162 -0.000058290 -0.000359775 -0.000655053 0.000051246 0.000228793 -0.000189299 -0.000017662 0.000181382 0.000178934 -0.000012316 0.000067175 -0.000122518 -0.000049766 0.000069485 0.000013182 0.000048557 -0.000253066 0.000065739 0.000009189 -0.000246866 -0.000020038 0.000041199 0.000168145 -0.000149097 -0.000027334 0.000177819 0.000119924 -0.000039404 0.000042683 -0.000009717 -0.000056749 0.000048394 0.000038667 -0.000038378 -0.000033044 0.000057342 -0.000013826 -0.000072266 0.000021250 0.000024323 -0.000002232 0.000027641 0.000043119 0.000049158 -0.000034126 -0.000018736 -0.000005522 0.000021990 -0.000028898 -0.000068503 -0.000017400 0.000046885 0.000059067 0.000027247 0.000003194 0.000062534 -0.000042997 0.000000786 -0.000010150 0.000055773 -0.000007518 -0.000021279 -0.000063417 0.000010044 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000224986 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10218.inp" -scrdir="/scratch/" chk=000224986-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 000224986 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 16 16 16 12 12 12 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 12.0000000 12.0000000 12.0000000 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 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 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| 0.000715 0.000169 0.020470 0.007051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.344747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.4885530307 184 432 184 57 57 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 28 28 28 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 0 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395845 0.000000 3.966762 4.838126 0.000000 2.448217 2.494053 2.503982 0.000000 2.461502 4.467715 3.496034 2.607844 0.000000 1.254309 3.239212 3.139108 1.557802 1.529336 0.000000 2.870959 1.255108 3.663515 1.543823 3.916400 2.579092 0.000000 3.233074 3.660280 1.257666 1.553278 3.390291 2.526866 2.445425 0.000000 3.550987 2.459746 3.599608 2.447987 4.876256 3.475372 1.492658 2.387825 0.000000 3.728223 3.592005 2.464400 2.449087 4.640714 3.452481 2.385671 1.490619 1.419630 0.000000 3.355857 4.490066 4.675511 3.271641 1.559608 2.505246 4.335750 4.440284 5.599212 5.644836 0.000000 2.868033 5.675848 4.392147 3.921159 1.541536 2.541385 5.119578 4.449079 5.913796 5.590006 2.562511 0.000000 4.579625 3.134529 4.875882 3.829099 6.205679 4.743777 2.619149 3.726135 1.409836 2.463736 6.880275 7.159651 0.000000 4.858295 4.870424 3.133817 3.831023 5.828667 4.710744 3.726412 2.614060 2.465715 1.410675 6.955746 6.612287 2.878253 0.000000 5.520025 4.522265 5.230166 4.812808 7.125811 5.708625 3.855301 4.279874 2.418715 2.804615 7.981031 7.972102 1.413255 2.468396 0.000000 5.636928 5.227330 4.522660 4.813719 6.966776 5.695315 4.282500 3.851136 2.806296 2.418475 8.013481 7.734985 2.468961 1.412980 1.423597 0.000000 3.280760 2.829712 2.812710 1.104118 2.655160 2.178622 2.211897 2.197249 3.271136 3.262079 2.908898 4.159131 4.613386 4.600301 5.625257 5.620036 0.000000 3.239539 4.879668 2.813860 2.652557 1.109790 2.135933 4.158488 3.049986 4.968142 4.475300 2.178237 2.185434 6.361228 5.570803 7.163256 6.830059 2.501321 0.000000 3.263204 4.480535 5.474200 3.770420 2.201441 2.792518 4.544399 5.072844 5.862584 6.107835 1.104255 2.800478 7.028299 7.440176 8.202237 8.380171 3.593318 3.099640 0.000000 4.325271 5.548917 5.225034 4.203769 2.189979 3.465214 5.372556 5.211922 6.600999 6.523914 1.104086 2.810039 7.916275 7.785813 8.976515 8.920046 3.717013 2.502797 1.791164 0.000000 3.729734 3.940875 4.604629 2.970498 2.230976 2.749190 3.902250 4.256472 5.253656 5.408520 1.105139 3.537991 6.515915 6.767924 7.671851 7.779124 2.319728 2.551423 1.788328 1.786834 0.000000 2.988601 6.042871 4.070779 4.107527 2.197605 2.820699 5.304793 4.264053 5.832636 5.314559 3.529889 1.104014 7.037351 6.150741 7.676197 7.290059 4.526338 2.525218 3.829773 3.810126 4.398021 0.000000 2.697075 5.651601 5.194865 4.321049 2.190085 2.790331 5.267483 5.038241 6.115845 6.003121 2.840181 1.103655 7.249244 7.056820 8.131421 8.047550 4.660786 3.105314 2.629618 3.211804 3.850110 1.782461 0.000000 3.947512 6.554077 5.016373 4.750011 2.183623 3.496745 6.038795 5.253403 6.890232 6.505508 2.786038 1.104668 8.177418 7.512245 8.989654 8.698054 4.788547 2.542524 3.109271 2.580178 3.815900 1.790743 1.793924 0.000000 4.920775 2.966629 5.773815 4.347179 6.664726 5.181242 2.908280 4.564406 2.177822 3.454263 7.147792 7.635576 1.094279 3.972459 2.196149 3.469422 5.054344 6.945153 7.160925 8.219926 6.733456 7.626805 7.600921 8.659335 0.000000 5.371400 5.767503 2.962438 4.350479 6.036448 5.128516 4.563836 2.902405 3.456541 2.179670 7.275684 6.711358 3.972571 1.094390 3.468835 2.195607 5.033452 5.624771 7.859846 7.997995 7.157974 6.131521 7.275982 7.524845 5.066722 0.000000 6.427646 5.276498 6.317278 5.850003 8.158743 6.710214 4.778023 5.374569 3.417215 3.899812 8.975784 8.973423 2.176602 3.450657 1.095384 2.178690 6.649889 8.237878 9.135314 9.993073 8.652675 8.672238 9.069335 10.010009 2.534421 4.363874 0.000000 6.602716 6.314438 5.275210 5.851128 7.914474 6.690213 5.377093 4.773072 3.901451 3.417213 9.026038 8.602322 3.451309 2.176313 2.178966 1.095349 6.641949 7.726450 9.413552 9.903944 8.818513 8.067801 8.937265 9.548217 4.364675 2.533567 2.491901 0.000000 C13H12O3 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 0 0 204.13729999999993 AuxInfo=1/0/N:11,12,15,16,13,14,5,9,10,4,6,7,8,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:28O1O1O1CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s13;s14s15;s4;s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0638529 0.3449290 0.2994843 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= 7260 NPrTT= 37500 LenC2= 6643 LenP2D= 22405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.984160975729 -727.073414051273 -0.089253075544 -727.201857916488 -0.128443865215 -726.477322551298 0.724535365190 -727.270096805692 -0.792774254394 -727.315392818263 -0.045296012571 -727.326561969603 -0.011169151340 -727.326905811523 -0.000343841920 -727.326943675806 -0.000037864283 -727.326949293020 -0.000005617215 -727.327102211281 -0.000152918261 -727.327101790002 0.000000421280 -727.327102470812 -0.000000680810 -727.327102485203 -0.000000014391 -727.327102530750 -0.000000045546 -727.327102532466 -0.000000001717 -727.327102532496 -0.000000000030 -727.327102532518 -0.000000000022 -727.327102532518 -0.000000000001 -727.327102533 19 7.238142647839e+02 -3.777351364025e+03 1.285721443677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 4.01D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.67D+02 2.21D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 4.67D-01 7.91D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.68D-04 2.48D-03. 60 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 9.29D-08 3.47D-05. 6 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 6.50D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.49D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.562 3.560 148.323 -16.738 4.318 95.052 339.112 6.822 356.355 -51.057 32.039 184.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1445.500S Fri Dec 1 17:26:20 2017 -18.78264 -18.77726 -18.77341 -10.01698 -10.01113 -10.00763 -9.94790 -9.94614 -9.94556 -9.94528 -9.94407 -9.94283 -9.93909 -9.92363 -9.90128 -9.88693 -0.97958 -0.97258 -0.96769 -0.82642 -0.76936 -0.73843 -0.71555 -0.69523 -0.62494 -0.61139 -0.60902 -0.56803 -0.52927 -0.52491 -0.48531 -0.45859 -0.45266 -0.44992 -0.44193 -0.41721 -0.40868 -0.39812 -0.39478 -0.39293 -0.37753 -0.36574 -0.36405 -0.35984 -0.35354 -0.34684 -0.33737 -0.33284 -0.32817 -0.32455 -0.30581 -0.30181 -0.26365 -0.26218 -0.23943 -0.21658 -0.21590 -0.12872 -0.10876 -0.07949 -0.03091 -0.02518 0.07151 0.08322 0.09062 0.09337 0.09788 0.10799 0.11105 0.11599 0.12459 0.13312 0.14313 0.14568 0.15548 0.16686 0.17243 0.17376 0.18331 0.18720 0.19279 0.20786 0.21235 0.21729 0.22107 0.23466 0.24117 0.25742 0.25913 0.27123 0.27593 0.28601 0.29248 0.30163 0.30402 0.31001 0.31813 0.32543 0.33042 0.33818 0.34208 0.34485 0.35437 0.35924 0.36565 0.39068 0.39263 0.40027 0.40299 0.41230 0.42354 0.42580 0.43616 0.43988 0.45581 0.46728 0.47191 0.50469 0.51202 0.52105 0.53181 0.53827 0.55901 0.57445 0.58800 0.59164 0.61926 0.65299 0.66362 0.69217 0.70438 0.73619 0.76100 0.77224 0.78599 0.80431 0.81423 0.82123 0.83963 0.86691 0.88057 0.90070 0.92415 0.93928 0.94895 0.96621 0.97947 1.00626 1.02595 1.05349 1.06700 1.07882 1.09127 1.11076 1.12280 1.13235 1.15037 1.15715 1.16342 1.20219 1.26559 1.26992 1.30400 1.41235 1.43319 1.63932 1.71656 1.73073 22.26721 22.43088 22.48323 22.53544 22.54623 22.56687 22.59104 22.63060 22.64786 22.66382 22.66772 22.67987 22.75799 41.50741 41.54435 41.54846 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 27 28 O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.169148 -0.147289 -0.166027 -0.476047 -0.166397 0.223766 -0.017875 -0.006412 0.255635 0.249001 -0.682487 -0.695965 -0.364881 -0.371411 -0.206427 -0.206136 0.292162 0.256010 0.234155 0.228504 0.221309 0.227956 0.233335 0.211538 0.279897 0.278367 0.242529 0.242338 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 15 16 O O O C C C C C C C C C C C C C -0.169148 -0.147289 -0.166027 -0.183885 0.089613 0.223766 -0.017875 -0.006412 0.255635 0.249001 0.001480 -0.023135 -0.084984 -0.093044 0.036103 0.036201 0.00000 -8.86288764e-01 -5.16260500e-01 -3.17861763e-01 2.03562408e+02 3.55970066e+00 1.48323164e+02 -1.67381122e+01 4.31767701e+00 9.50524925e+01 0.0007 0.0008 0.0012 5.1260 7.4438 12.1612 27.9302 32.9970 58.9698 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 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|A|A|A|A|A|A 27.9220 32.9361 58.7547 103.9523 126.3239 140.7443 175.8023 183.5988 198.1283 212.3975 235.7388 279.1483 292.9659 326.8456 393.8808 405.2961 439.0238 511.0465 524.2407 548.8789 595.9684 611.5237 620.9723 671.8598 710.9549 751.7029 773.1194 777.0905 831.3487 860.9902 893.6490 911.2909 926.2551 959.6144 962.6990 984.3740 1004.1889 1013.0316 1018.9348 1068.7463 1082.5328 1096.7074 1114.6600 1147.7263 1172.1777 1175.7905 1186.2686 1214.5259 1251.0008 1279.3376 1281.9978 1342.5925 1379.6050 1396.5528 1409.6937 1452.8075 1454.3505 1463.5073 1466.4885 1478.1017 1485.9048 1591.3014 1598.0388 1620.1671 1625.6928 1663.9374 2979.6177 2986.2876 2993.1373 3051.6550 3082.7100 3090.0579 3092.5347 3099.0260 3139.4255 3153.4310 3165.4234 3174.4220 4.4952 6.0901 2.8991 5.9007 5.9964 8.5156 1.7606 1.5873 4.6692 1.1769 6.6527 3.0933 3.5247 8.6606 2.7890 3.0866 4.6315 7.2349 7.4867 6.7849 6.3462 4.2440 4.8198 3.7412 5.1957 4.0811 4.1300 1.3689 4.3475 3.5741 3.4730 1.4956 1.1866 4.1113 1.4975 1.4250 3.0535 1.3710 2.5287 3.4824 2.4147 1.6287 2.3403 1.4122 1.2120 1.6332 1.9526 1.5562 3.8633 1.3844 1.5812 1.5891 1.1918 1.2018 7.5494 2.5268 2.5904 1.0447 1.0479 1.0465 1.0607 7.6569 7.6574 9.1195 9.9872 11.8191 1.0830 1.0343 1.0360 1.0837 1.0997 1.1004 1.1009 1.0998 1.0866 1.0903 1.0957 1.1004 0.0021 0.0039 0.0059 0.0376 0.0564 0.0994 0.0321 0.0315 0.1080 0.0313 0.2178 0.1420 0.1782 0.5451 0.2549 0.2987 0.5260 1.1133 1.2123 1.2043 1.3280 0.9351 1.0950 0.9950 1.5473 1.3587 1.4544 0.4870 1.7704 1.5610 1.6341 0.7318 0.5998 2.2306 0.8177 0.8135 1.8142 0.8290 1.5468 2.3436 1.6673 1.1542 1.7132 1.0960 0.9812 1.3303 1.6190 1.3524 3.5622 1.3350 1.5311 1.6877 1.3364 1.3810 8.8392 3.1423 3.2281 1.3183 1.3277 1.3471 1.3798 11.4238 11.5215 14.1040 15.5514 19.2800 5.6652 5.4344 5.4682 5.9460 6.1571 6.1909 6.2036 6.2233 6.3097 6.3883 6.4684 6.5332 3.1003 5.6467 0.2653 0.2578 0.0283 4.0162 0.5849 0.4307 0.4730 0.4294 0.0775 0.0113 10.5602 5.8749 1.3005 4.6050 0.4535 3.2293 1.3049 5.4455 19.5736 8.8649 14.8846 0.8607 0.0482 10.6518 0.0602 84.5764 3.0388 4.8787 0.3508 0.0709 3.7361 45.1769 20.9895 3.4127 7.1982 1.4210 103.6304 154.9088 13.5714 11.6221 33.4815 107.9387 12.3426 1.4335 26.7476 94.6313 224.4956 16.8620 5.7547 12.1946 17.7858 19.5837 6.3883 1.6240 0.6230 9.9413 1.1756 16.5692 19.3137 176.7769 4.4079 156.4302 144.9938 68.0278 6.2126 25.6223 24.9012 0.8516 32.3984 21.9979 21.8640 29.1432 1.8439 4.6289 4.4384 22.0623 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.25 -0.03 -0.08 0.06 0.06 0.08 0.08 -0.02 -0.01 0.09 0.01 -0.07 -0.10 0.02 0.01 0.10 0.00 -0.04 0.05 0.03 0.04 0.06 -0.01 -0.02 0.00 0.02 0.03 0.01 -0.01 0.07 -0.27 -0.09 -0.12 -0.10 0.06 -0.04 -0.05 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