Gaussian 09 GINC-KIMIK2028 CBGUSER 000253967 EM64L-G09RevD.01 14-Feb-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.1,14.1/rA:26O1O1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1s3s6;s2s3;s5;s7;s10;s11s12;s9;s3;s4;s4;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17184.inp" -scrdir="/scratch/" chk=000253967.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 9 10 10 11 11 12 12 13 14 14 14 8 9 4 8 9 15 5 16 17 7 10 7 8 18 19 11 14 12 20 13 21 13 22 23 24 25 26 1.2115 1.2078 1.5361 1.5252 1.5378 1.124 1.4996 1.1155 1.1093 1.4096 1.3991 1.4977 1.5122 1.1136 1.1173 1.3995 1.493 1.3986 1.0888 1.3985 1.0885 1.3976 1.0888 1.0888 1.0966 1.1088 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 9 3 3 3 5 5 16 4 4 7 7 7 7 8 8 18 5 5 6 1 1 3 2 2 3 5 5 12 7 7 13 10 10 13 11 11 12 9 9 9 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 9 15 9 15 15 5 16 17 16 17 17 7 10 10 8 18 19 18 19 19 6 11 11 3 6 6 3 14 14 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 112.8779 110.0647 108.3644 111.0083 105.9525 108.364 111.438 109.704 109.3977 109.7611 111.7326 104.5802 118.7004 121.5576 119.7402 114.1309 111.574 109.2536 108.8769 108.0736 104.4289 119.0576 119.9884 120.9463 121.2763 120.7166 118.0012 121.0532 123.4931 115.4527 120.042 120.1443 119.8135 119.899 120.2966 119.8042 120.1575 119.8243 120.0182 120.1717 119.7989 120.0294 112.5497 110.9338 111.5303 106.7991 107.4495 107.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 15 15 15 4 4 9 9 15 15 4 4 8 8 15 15 3 3 16 16 17 17 4 4 10 10 4 4 7 7 8 8 18 18 19 19 7 7 18 18 19 19 5 5 6 6 2 2 2 3 3 3 5 5 20 20 7 7 21 21 10 10 22 22 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 1 6 1 6 1 6 2 14 2 14 2 14 7 10 7 10 7 10 6 11 6 11 12 20 12 20 5 11 5 11 5 11 1 3 1 3 1 3 13 21 13 21 24 25 26 24 25 26 13 22 13 22 12 23 12 23 11 23 11 23 48.5881 -73.1775 172.6438 173.2252 51.4596 -62.7192 -68.4376 169.7968 55.618 165.5084 -15.3654 41.388 -139.4857 -76.0494 103.0769 -16.1975 163.4522 109.5085 -70.8418 -134.5349 45.1148 -41.9146 138.5787 79.8179 -99.6888 -164.6411 15.8521 -0.8039 -179.8076 178.712 -0.2917 179.4928 -0.3519 -0.0089 -179.8536 35.4413 -145.5648 159.3832 -21.623 -85.6601 93.3338 153.2543 -25.8771 27.8751 -151.2563 -84.992 95.8766 0.3605 -179.7714 -178.6241 1.2441 114.1878 -126.215 -6.6667 -65.4523 54.1449 173.6932 0.2408 -179.8253 -179.914 0.0199 -0.1292 179.8629 -179.998 -0.0059 -0.1723 179.8357 179.8939 -0.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5513 LenP2D= 19145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.73D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00177 0.00414 0.00538 0.01304 0.01397 0.01623 0.02094 0.02101 0.02105 0.02113 0.02115 0.02115 0.02532 0.02850 0.03276 0.04064 0.05023 0.05421 0.05702 0.06900 0.07010 0.07158 0.07629 0.09297 0.09525 0.10157 0.10695 0.15065 0.15918 0.15999 0.16000 0.16002 0.16070 0.16198 0.16487 0.18700 0.21785 0.22000 0.22614 0.23414 0.24587 0.24783 0.25361 0.26694 0.27326 0.27991 0.30130 0.30699 0.31264 0.31700 0.31989 0.32186 0.32445 0.32629 0.32789 0.33548 0.33597 0.33993 0.34526 0.34953 0.34961 0.34988 0.35739 0.39628 0.41717 0.44724 0.45794 0.46101 0.48780 0.83007 0.99378 RFO step: Lambda=-2.69983301D-08. 1 2 0.00066754 0.00000021 0.00000011 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 R26 R27 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 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 2.37557 2.37730 2.92933 2.93826 2.94358 2.09268 2.86761 2.09622 2.08718 2.68771 2.67083 2.87634 2.88677 2.08212 2.10233 2.66794 2.86101 2.67249 2.07250 2.67282 2.07176 2.67184 2.07037 2.07018 2.09296 2.09070 2.07985 1.97236 1.95161 1.94224 1.88188 1.83567 1.87354 1.96380 1.87454 1.90772 1.92718 1.93680 1.84928 2.05427 2.14620 2.08257 1.91662 1.96991 1.91604 1.90576 1.86833 1.88418 2.04490 2.09770 2.14050 2.12567 2.14371 2.01379 2.10472 2.15097 2.02735 2.10314 2.08641 2.09363 2.09711 2.09060 2.09547 2.09364 2.09418 2.09534 2.09208 2.09397 2.09713 1.91451 1.91313 1.93178 1.86257 1.90646 1.93409 0.67236 -1.45202 2.83238 2.79965 0.67527 -1.32351 -1.38845 2.77036 0.77158 -2.99819 0.13957 1.11898 -2.02644 -0.87614 2.26162 -0.41053 2.74847 1.76795 -1.35623 -2.54541 0.61359 -0.78427 2.37569 1.30992 -1.81331 -2.92805 0.23190 0.01964 -3.13518 -3.13962 -0.01125 3.12159 -0.01989 -0.00136 3.14035 0.80444 -2.32358 2.93523 -0.19279 -1.24518 1.90998 2.26944 -0.86828 0.10091 -3.03682 -1.93459 1.21087 0.01686 -3.12708 -3.13870 0.00055 1.96438 -2.27912 -0.14053 -1.19513 0.84456 2.98315 0.00839 -3.13961 -3.13332 0.00187 -0.00978 3.13677 3.13416 -0.00247 -0.00282 3.13381 -3.13800 -0.00138 0.00001 0.00004 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00007 0.00006 0.00021 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00008 0.00002 0.00012 0.00017 0.00000 -0.00008 0.00001 0.00009 0.00006 0.00003 0.00005 0.00003 0.00004 0.00002 0.00002 0.00003 0.00000 0.00004 -0.00007 -0.00003 -0.00003 0.00021 0.00000 -0.00008 -0.00008 0.00001 -0.00003 0.00012 0.00007 -0.00008 -0.00009 0.00010 -0.00001 -0.00008 -0.00004 -0.00002 -0.00004 0.00006 0.00012 -0.00003 0.00000 0.00003 0.00007 0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00003 0.00003 -0.00002 -0.00005 0.00056 0.00046 0.00057 0.00077 0.00067 0.00077 0.00063 0.00053 0.00063 -0.00026 -0.00037 -0.00033 -0.00044 -0.00034 -0.00045 0.00028 0.00014 0.00032 0.00018 0.00038 0.00024 -0.00034 -0.00051 -0.00030 -0.00047 -0.00028 -0.00045 -0.00010 -0.00018 0.00007 -0.00001 0.00017 0.00019 0.00000 0.00002 0.00028 0.00036 0.00015 0.00023 0.00026 0.00034 -0.00011 0.00000 0.00002 0.00013 -0.00013 -0.00002 0.00001 -0.00001 -0.00007 -0.00009 -0.00045 -0.00037 -0.00041 -0.00031 -0.00023 -0.00027 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00005 -0.00007 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00007 -0.00004 0.00000 0.00009 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00016 0.00020 0.00019 0.00012 0.00015 0.00015 0.00015 0.00019 0.00018 -0.00017 -0.00006 -0.00019 -0.00009 -0.00012 -0.00002 -0.00010 -0.00006 -0.00011 -0.00007 -0.00018 -0.00014 -0.00014 -0.00019 -0.00018 -0.00023 -0.00016 -0.00020 0.00002 -0.00001 0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00009 0.00012 0.00005 0.00009 0.00012 0.00015 0.00005 -0.00006 0.00008 -0.00003 0.00002 -0.00009 -0.00001 -0.00001 -0.00004 -0.00004 -0.00019 -0.00020 -0.00017 -0.00024 -0.00024 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00004 0.00019 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00009 0.00000 0.00013 0.00019 -0.00001 -0.00008 0.00000 0.00009 0.00007 0.00002 0.00007 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00008 0.00004 0.00002 0.00014 -0.00002 -0.00011 -0.00013 0.00001 -0.00002 0.00011 0.00011 -0.00008 -0.00013 0.00015 -0.00002 -0.00011 -0.00004 -0.00003 -0.00005 0.00006 0.00018 -0.00006 0.00003 0.00003 0.00004 0.00009 -0.00012 0.00002 0.00008 -0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00072 0.00066 0.00076 0.00088 0.00082 0.00091 0.00078 0.00072 0.00082 -0.00043 -0.00043 -0.00053 -0.00053 -0.00046 -0.00046 0.00018 0.00009 0.00020 0.00011 0.00020 0.00011 -0.00048 -0.00070 -0.00048 -0.00070 -0.00044 -0.00066 -0.00008 -0.00019 0.00013 0.00002 0.00019 0.00022 -0.00003 0.00000 0.00037 0.00048 0.00020 0.00032 0.00038 0.00049 -0.00006 -0.00005 0.00010 0.00010 -0.00012 -0.00011 0.00001 -0.00001 -0.00011 -0.00013 -0.00064 -0.00057 -0.00057 -0.00054 -0.00047 -0.00048 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00003 -0.00001 2.37555 2.37734 2.92937 2.93845 2.94362 2.09266 2.86760 2.09621 2.08718 2.68779 2.67083 2.87647 2.88696 2.08211 2.10225 2.66793 2.86110 2.67255 2.07253 2.67289 2.07178 2.67187 2.07039 2.07019 2.09298 2.09070 2.07988 1.97228 1.95165 1.94226 1.88203 1.83566 1.87343 1.96367 1.87455 1.90770 1.92729 1.93691 1.84920 2.05414 2.14635 2.08256 1.91651 1.96986 1.91601 1.90572 1.86839 1.88436 2.04484 2.09772 2.14054 2.12571 2.14380 2.01367 2.10474 2.15105 2.02725 2.10315 2.08642 2.09362 2.09710 2.09063 2.09545 2.09365 2.09415 2.09537 2.09207 2.09394 2.09716 1.91449 1.91318 1.93175 1.86262 1.90643 1.93407 0.67308 -1.45136 2.83314 2.80053 0.67608 -1.32260 -1.38766 2.77107 0.77239 -2.99862 0.13914 1.11845 -2.02697 -0.87660 2.26116 -0.41035 2.74856 1.76816 -1.35612 -2.54521 0.61370 -0.78475 2.37499 1.30944 -1.81401 -2.92849 0.23124 0.01956 -3.13537 -3.13950 -0.01123 3.12178 -0.01967 -0.00139 3.14035 0.80481 -2.32310 2.93544 -0.19247 -1.24480 1.91048 2.26939 -0.86833 0.10101 -3.03671 -1.93471 1.21076 0.01687 -3.12709 -3.13881 0.00042 1.96374 -2.27968 -0.14110 -1.19567 0.84409 2.98267 0.00839 -3.13961 -3.13334 0.00184 -0.00981 3.13679 3.13416 -0.00243 -0.00280 3.13378 -3.13797 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.002593 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.046744e-08 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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 9 10 10 11 11 12 12 13 14 14 14 8 9 4 8 9 15 5 16 17 7 10 7 8 18 19 11 14 12 20 13 21 13 22 23 24 25 26 1.2571 1.258 1.5501 1.5549 1.5577 1.1074 1.5175 1.1093 1.1045 1.4223 1.4133 1.5221 1.5276 1.1018 1.1125 1.4118 1.514 1.4142 1.0967 1.4144 1.0963 1.4139 1.0956 1.0955 1.1075 1.1064 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 9 3 3 3 5 5 16 4 4 7 7 7 7 8 8 18 5 5 6 1 1 3 2 2 3 5 5 12 7 7 13 10 10 13 11 11 12 9 9 9 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 9 15 9 15 15 5 16 17 16 17 17 7 10 10 8 18 19 18 19 19 6 11 11 3 6 6 3 14 14 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 113.0078 111.8191 111.2819 107.8239 105.1763 107.3461 112.5174 107.4034 109.3043 110.419 110.9705 105.9558 117.701 122.9681 119.3227 109.8142 112.8673 109.7811 109.1921 107.0475 107.9557 117.1642 120.1893 122.6419 121.7922 122.8257 115.3818 120.5916 123.2417 116.1587 120.5013 119.5424 119.9563 120.1556 119.7824 120.0618 119.957 119.9877 120.0543 119.8672 119.9756 120.1566 109.6932 109.6143 110.6828 106.7177 109.2319 110.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 15 15 15 4 4 9 9 15 15 4 4 8 8 15 15 3 3 16 16 17 17 4 4 10 10 4 4 7 7 8 8 18 18 19 19 7 7 18 18 19 19 5 5 6 6 2 2 2 3 3 3 5 5 20 20 7 7 21 21 10 10 22 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 1 6 1 6 1 6 2 14 2 14 2 14 7 10 7 10 7 10 6 11 6 11 12 20 12 20 5 11 5 11 5 11 1 3 1 3 1 3 13 21 13 21 24 25 26 24 25 26 13 22 13 22 12 23 12 23 11 23 11 38.5232 -83.1948 162.2834 160.4081 38.6901 -75.8317 -79.5522 158.7298 44.208 -171.7839 7.9969 64.1126 -116.1066 -50.1994 129.5814 -23.5216 157.4759 101.2963 -77.7063 -145.8413 35.1561 -44.9353 136.1167 75.053 -103.8949 -167.7651 13.2869 1.1251 -179.6323 -179.8872 -0.6446 178.8537 -1.1397 -0.078 179.9286 46.0911 -133.1315 168.1765 -11.0461 -71.3436 109.4339 130.0295 -49.7488 5.7816 -173.9967 -110.8441 69.3776 0.966 -179.1682 -179.8342 0.0315 112.5508 -130.5838 -8.0517 -68.4758 48.3896 170.9217 0.4805 -179.8862 -179.5262 0.1072 -0.5604 179.7238 179.5742 -0.1416 -0.1613 179.5541 -179.7944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.1,14.1/rA:26O1O1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1s3s6;s2s3;s5;s7;s10;s11s12;s9;s3;s4;s4;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817503 0.000000 2.390093 2.395788 0.000000 3.671855 2.740332 1.536075 0.000000 4.116160 4.208067 2.508379 1.499554 0.000000 2.371950 4.424333 2.603533 2.857158 2.506102 0.000000 3.608523 4.861704 2.904832 2.503122 1.409553 1.497686 0.000000 1.211541 3.378285 1.525155 2.550921 2.914591 1.512184 2.526172 0.000000 2.867402 1.207830 1.537777 2.518947 3.854868 3.810761 4.342144 2.524378 0.000000 5.467682 5.230450 3.718118 2.530289 1.399145 3.792713 2.429219 4.281862 4.983936 0.000000 4.698178 6.255915 4.251669 3.793732 2.432579 2.521381 1.399504 3.757396 5.723781 2.803139 0.000000 6.237381 6.544014 4.841848 3.809283 2.423418 4.295953 2.798590 5.102449 6.222646 1.398586 2.423635 0.000000 5.915982 6.978260 5.055602 4.300408 2.801188 3.801586 2.421937 4.891718 6.531992 2.423509 1.398532 1.397625 0.000000 2.952179 2.382848 2.562621 3.866855 5.060380 4.653301 5.370967 3.164907 1.492958 6.189807 6.687054 7.359489 7.572719 0.000000 2.786966 3.175170 1.123970 2.170423 2.817256 3.174198 3.245426 2.128775 2.171900 3.795395 4.420477 4.838453 5.095380 2.710029 0.000000 3.964432 2.487625 2.181619 1.115546 2.150410 3.078943 2.948376 2.915299 2.692864 3.122760 4.225521 4.345026 4.787726 4.166520 3.095518 0.000000 4.530172 2.827263 2.173022 1.109330 2.170525 3.938294 3.426566 3.496148 2.776839 2.665097 4.591548 4.054487 4.838088 4.062999 2.464456 1.760143 0.000000 2.541933 5.374114 3.480237 3.920315 3.419957 1.113558 2.170150 2.148562 4.651250 4.582381 2.665003 4.831500 4.051279 5.253402 3.859319 4.191776 4.972612 0.000000 2.856372 4.412879 3.140789 3.173345 2.990051 1.117346 2.143630 2.140920 4.059456 4.244425 3.063825 4.769319 4.295051 5.023666 3.958640 2.985971 4.278795 1.763106 0.000000 6.101794 5.204678 4.056757 2.751362 2.161767 4.666233 3.418506 4.925217 5.105427 1.088832 3.891957 2.157737 3.408325 6.335801 4.085367 3.298584 2.437701 5.537638 5.063795 0.000000 4.830171 6.929519 4.900014 4.665395 3.421668 2.740651 2.163435 4.094478 6.335583 3.891624 1.088501 3.408034 2.157316 7.177401 5.080290 5.028031 5.547906 2.444327 3.211716 4.980430 0.000000 7.294940 7.384397 5.789978 4.685693 3.408773 5.384682 3.887365 6.157924 7.120020 2.157809 3.409891 1.088779 2.159012 8.262054 5.715691 5.203289 4.744163 5.901295 5.833918 2.481426 4.305885 0.000000 6.801492 8.060940 6.106158 5.389176 3.889982 4.676598 3.407672 5.845433 7.596900 3.409908 2.157501 2.159144 1.088794 8.597712 6.099521 5.854238 5.908164 4.742402 5.136861 4.306387 2.480643 2.487194 0.000000 3.541953 3.087487 2.900438 4.169116 5.273314 5.158416 5.681479 3.687603 2.164955 6.255800 6.926547 7.404735 7.695895 1.096574 2.610041 4.691808 4.172223 5.718495 5.703100 6.325514 7.464282 8.237724 8.699095 0.000000 2.224574 3.138661 2.796165 4.266940 5.253112 4.323069 5.269091 2.831892 2.154387 6.488234 6.510670 7.529502 7.538549 1.108834 2.943838 4.572686 4.693116 4.717447 4.723923 6.804496 6.842169 8.496973 8.510787 1.770544 0.000000 3.789381 2.565983 3.512988 4.665739 5.969309 5.547960 6.325349 4.092705 2.155149 7.085260 7.672257 8.308237 8.563764 1.100107 3.764421 4.781372 4.776742 6.160170 5.769663 7.152977 8.158048 9.196025 9.603781 1.770930 1.779092 0.000000 1.5540799 0.4427656 0.3677865 -9.92006 -9.91882 -9.91600 -9.90954 -9.90738 -9.90658 -9.90623 -9.90547 -9.89007 -1.00067 -0.99168 -0.80502 -0.75444 -0.72025 -0.69764 -0.66698 -0.65690 -0.59869 -0.55509 -0.54309 -0.50923 -0.47452 -0.46925 -0.44826 -0.43415 -0.42093 -0.41113 -0.40411 -0.39600 -0.38627 -0.38007 -0.37075 -0.36540 -0.35976 -0.34752 -0.33520 -0.32685 -0.32367 -0.31576 -0.30266 -0.29771 -0.23339 -0.22955 -0.21182 -0.20906 -0.07624 -0.06127 -0.03990 -0.03751 0.07510 0.08798 0.09207 0.10446 0.10644 0.11770 0.12580 0.12795 0.13571 0.13864 0.15385 0.15794 0.16683 0.17296 0.17990 0.18089 0.19292 0.19834 0.21058 0.22609 0.23633 0.23677 0.25217 0.25972 0.26205 0.27090 0.28230 0.29336 0.30451 0.31517 0.32289 0.33268 0.34343 0.34495 0.36229 0.36858 0.37440 0.37886 0.39086 0.39505 0.40792 0.41224 0.42655 0.43028 0.43573 0.44081 0.45532 0.47630 0.48847 0.49407 0.51303 0.51774 0.54068 0.54517 0.56249 0.56577 0.57654 0.61597 0.62824 0.65023 0.66529 0.67200 0.70565 0.71548 0.72070 0.77107 0.79209 0.81249 0.82211 0.86347 0.87684 0.89836 0.91343 0.92356 0.94579 0.95197 0.97502 0.99191 1.00413 1.01860 1.06438 1.07869 1.08790 1.11830 1.15247 1.16722 1.18143 1.21482 1.25934 1.30169 1.31376 1.35283 1.46526 1.49354 1.61473 1.71221 22.30172 22.43710 22.49692 22.53824 22.58267 22.61500 22.64070 22.64999 22.67972 22.70511 22.71695 22.80431 41.50949 41.55270 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 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2.837619 3.864784 2.449485 4.829244 6.582284 2.448672 1.414396 1.413877 0.000000 3.168953 2.441890 2.607266 3.921429 5.148876 4.620568 5.442408 3.236795 1.513979 6.315581 6.776238 7.501811 7.700678 0.000000 2.665946 3.252006 1.107399 2.208024 2.987029 3.342865 3.489143 2.132004 2.163623 3.959122 4.695298 5.063129 5.368856 2.672955 0.000000 4.190174 2.391089 2.159171 1.109274 2.169740 2.986200 2.928079 3.001330 2.622586 3.197942 4.232032 4.422358 4.838742 4.123734 3.071946 0.000000 4.582075 3.162361 2.180554 1.104490 2.173084 3.905574 3.436982 3.513188 2.942948 2.698461 4.620418 4.104692 4.888260 4.161267 2.445146 1.767479 0.000000 2.573495 4.961597 3.535305 3.909655 3.450294 1.101811 2.198673 2.157362 4.473331 4.635143 2.725535 4.909356 4.131659 5.267427 4.144881 4.074008 4.978566 0.000000 3.078006 3.625575 2.898935 2.907261 2.888173 1.112504 2.168082 2.137223 3.534408 4.200002 3.227005 4.831542 4.442551 4.689598 3.864708 2.639963 4.002017 1.790926 0.000000 6.007976 5.490921 4.094480 2.798196 2.174600 4.687080 3.440967 4.894785 5.268950 1.096721 3.921134 2.179854 3.442226 6.466606 4.179939 3.399202 2.472897 5.589092 4.975600 0.000000 4.653581 6.712605 4.960450 4.691405 3.448666 2.796918 2.175489 4.029950 6.271434 3.920726 1.096326 3.441924 2.180821 7.244876 5.362972 5.018816 5.575584 2.500348 3.450214 5.017418 0.000000 7.104881 7.563452 5.861441 4.751959 3.445645 5.444293 3.923342 6.102918 7.257301 2.179259 3.441278 1.095594 2.179668 8.419994 5.928411 5.301004 4.805033 5.989028 5.904379 2.509448 4.348336 0.000000 6.576575 8.043455 6.188095 5.449344 3.933105 4.750589 3.441162 5.778239 7.647100 3.442492 2.179204 2.180680 1.095491 8.732212 6.387602 5.911848 5.967077 4.833780 5.333426 4.348639 2.510925 2.512910 0.000000 3.768708 3.110607 2.932131 4.152179 5.375028 5.258907 5.852889 3.820287 2.156131 6.375616 7.151570 7.592989 7.931543 1.107548 2.602836 4.544748 4.134648 5.951891 5.457016 6.390257 7.709597 8.426718 8.962775 0.000000 2.413874 3.201610 2.778723 4.281408 5.271073 4.338080 5.304980 2.882457 2.154227 6.498601 6.541349 7.548852 7.567468 1.106353 2.758821 4.583753 4.700288 4.784633 4.566758 6.803001 6.872231 8.512038 8.540242 1.776410 0.000000 3.993648 2.596528 3.544477 4.723051 6.032174 5.383395 6.312736 4.106924 2.163454 7.219082 7.670468 8.437228 8.634708 1.100612 3.741049 4.717409 4.937721 5.996252 5.275500 7.333597 8.103985 9.360340 9.674122 1.800293 1.816803 0.000000 1.5269208 0.4321447 0.3704996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5509 LenP2D= 19104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.61D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.824965071822 -613.814789986832 0.010175084990 -614.027871401148 -0.213081414316 -614.095947156514 -0.068075755366 -614.114855874199 -0.018908717685 -614.115486366528 -0.000630492329 -614.115579424646 -0.000093058118 -614.115586374184 -0.000006949538 -614.115587969807 -0.000001595623 -614.115607747684 -0.000019777877 -614.115607879063 -0.000000131379 -614.115607894282 -0.000000015218 -614.115607949615 -0.000000055333 -614.115607960163 -0.000000010548 -614.115607960281 -0.000000000118 -614.115607960305 -0.000000000023 -614.115607960317 -0.000000000012 -614.115607960 17 6.118410581813e+02 -3.128324359827e+03 1.053892263855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.18547688e-01 1.61594466e-01 -4.94482083e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.049674537 -0.046061511 -0.031242625 -0.015544269 0.027223869 0.069647839 0.009178658 0.015561509 -0.001345268 -0.002139618 0.005029418 0.009535977 -0.003707981 0.003740939 0.000483362 0.006350478 -0.013294035 0.005867849 -0.000108462 -0.001297735 -0.000405506 0.037118182 0.027653165 0.020331837 0.012044520 -0.022884458 -0.062945391 0.001630723 0.004920949 0.000526057 0.001786397 -0.003755658 -0.001208169 0.008147183 0.008193265 0.001040732 0.010553600 -0.005208318 -0.001885900 -0.020573590 -0.008943648 -0.007297574 -0.003174796 -0.004465825 0.006049676 -0.001824107 -0.000292720 -0.004703600 0.001324470 -0.003099890 -0.000412939 -0.003291544 0.004717229 0.001720887 -0.002950659 0.002310317 -0.001777620 -0.001733767 0.004692166 0.000847521 0.000108358 -0.005319857 -0.001237291 0.003914733 0.002805373 -0.000041729 0.004475129 -0.001333980 -0.000923474 0.004658496 0.004037820 -0.004558586 0.004173989 0.002349794 0.000640419 -0.000741584 0.002721824 0.003293516 0.069647839 0.016233236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.128376746525 -614.128403826882 -0.000027080358 -614.128403034147 0.000000792736 -614.128404082655 -0.000001048509 -614.128404137068 -0.000000054413 -614.128404151550 -0.000000014482 -614.128404152455 -0.000000000905 -614.128404152495 -0.000000000040 -614.128404152500 -0.000000000005 -614.128404152481 0.000000000019 -614.128404152 10 6.110762739841e+02 -3.110400198117e+03 1.045370814784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775879 -18.771762 -10.011560 -10.006849 -9.936034 -9.925535 -9.923096 -9.921914 -9.914326 -9.912802 -9.912220 -9.911915 -9.911378 -9.903046 -0.974263 -0.966457 -0.799939 -0.751474 -0.716076 -0.697554 -0.667882 -0.655988 -0.599548 -0.551853 -0.541433 -0.509164 -0.472658 -0.464284 -0.447461 -0.430449 -0.420905 -0.410182 -0.401275 -0.391536 -0.387032 -0.380810 -0.369858 -0.365390 -0.351750 -0.346155 -0.339708 -0.326751 -0.323065 -0.315229 -0.301900 -0.299680 -0.235990 -0.230977 -0.212865 -0.212155 -0.092938 -0.066418 -0.042859 -0.041096 0.073137 0.085789 0.087473 0.097612 0.106240 0.108909 0.118810 0.123472 0.128934 0.133746 0.143927 0.152128 0.153383 0.167003 0.168851 0.174718 0.182665 0.190435 0.203017 0.214460 0.227309 0.233485 0.237943 0.252320 0.256042 0.267570 0.278668 0.289677 0.300512 0.307481 0.321376 0.322894 0.340441 0.342590 0.349232 0.357361 0.368225 0.369096 0.381486 0.385210 0.397746 0.405134 0.414190 0.420089 0.431903 0.437406 0.444313 0.465085 0.474743 0.485659 0.495627 0.509076 0.518263 0.524858 0.538936 0.544240 0.576103 0.609688 0.618582 0.629715 0.648178 0.673339 0.689758 0.731269 0.744693 0.759147 0.776140 0.790664 0.819625 0.845084 0.851723 0.878106 0.894988 0.920100 0.937094 0.949245 0.973854 0.993192 1.016601 1.041726 1.062632 1.081531 1.101959 1.117913 1.134526 1.140740 1.163693 1.206480 1.248277 1.274141 1.294832 1.340756 1.458825 1.489995 1.617787 1.707318 22.290738 22.416785 22.497983 22.530972 22.575344 22.598444 22.628825 22.639114 22.669731 22.690868 22.701695 22.783959 41.505757 41.540448 29.116671 29.116986 15.956518 15.957003 15.955501 15.954216 15.954335 15.954185 15.955780 15.954681 15.955716 15.956207 15.954902 15.954224 2.610295 2.673714 1.466380 1.517090 1.513376 1.556215 1.531065 1.639486 1.488397 1.357895 1.607209 1.606206 1.252602 1.123270 1.419343 1.389241 1.322192 1.360486 1.428078 1.342527 1.270501 1.631695 1.439954 1.385307 1.568843 1.365910 1.375586 1.571891 1.784564 1.175381 1.434505 1.634807 1.559913 1.363974 2.156319 1.916992 2.053650 2.047843 1.443237 1.494426 1.210105 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6.110762739841D+02 PT2185S 2018-02-14T19:19:12.000+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 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.170685 -0.160430 -0.299122 -0.633118 0.386505 -0.686768 0.331743 0.179039 0.207078 -0.461009 -0.434786 -0.236754 -0.241862 -0.816673 0.282711 0.252854 0.237366 0.259985 0.257935 0.249719 0.245061 0.233147 0.233579 0.236411 0.299589 0.248483 0.00000 -9.92554 -9.92310 -9.92191 -9.91433 -9.91280 -9.91222 -9.91191 -9.91138 -9.90305 -0.97426 -0.96646 -0.79994 -0.75147 -0.71608 -0.69755 -0.66788 -0.65599 -0.59955 -0.55185 -0.54143 -0.50916 -0.47266 -0.46428 -0.44746 -0.43045 -0.42090 -0.41018 -0.40128 -0.39154 -0.38703 -0.38081 -0.36986 -0.36539 -0.35175 -0.34615 -0.33971 -0.32675 -0.32307 -0.31523 -0.30190 -0.29968 -0.23599 -0.23098 -0.21286 -0.21215 -0.09294 -0.06642 -0.04286 -0.04110 0.07314 0.08579 0.08747 0.09761 0.10624 0.10891 0.11881 0.12347 0.12893 0.13375 0.14393 0.15213 0.15338 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13255 0.85912 0.97823 0.86242 1.09587 1.24274 1.02741 0.34107 0.37050 0.28440 1.13256 0.85913 0.97949 0.86207 1.33285 0.95330 1.07634 0.43509 0.35104 0.21833 1.17430 0.81401 0.72518 0.63039 0.86490 0.86221 0.91509 0.05608 0.08789 0.13579 1.17421 0.81413 0.71674 0.70215 0.86152 0.92080 0.91089 0.11511 0.23858 0.17938 1.17437 0.81387 0.75268 0.40649 0.90539 0.91202 0.77234 -0.07784 -0.23297 0.18901 1.17421 0.81410 0.72273 0.72116 0.87288 0.91960 0.91443 0.14006 0.19040 0.20798 1.17437 0.81387 0.75149 0.42264 0.90072 0.90354 0.78648 -0.09401 -0.18247 0.19551 1.17474 0.81377 0.79832 0.36304 0.77843 0.87565 0.76432 0.10574 0.05018 0.10102 1.17472 0.81383 0.79604 0.36112 0.91442 0.64488 0.86377 0.04750 0.16323 0.01460 1.17438 0.81404 0.75150 0.55855 0.91450 0.93381 0.76699 0.06537 0.21438 0.25602 1.17439 0.81404 0.75274 0.55074 0.91174 0.93590 0.76738 0.06227 0.21477 0.24944 1.17442 0.81416 0.75523 0.52618 0.92639 0.91888 0.75826 0.09058 0.02903 0.23812 1.17441 0.81416 0.75497 0.52808 0.93167 0.91119 0.76136 0.12868 -0.01242 0.24167 1.17418 0.81427 0.72590 0.72183 0.90156 0.93127 0.91273 0.18336 0.21220 0.20569 0.50689 0.21049 0.50336 0.23656 0.51291 0.25260 0.50872 0.22723 0.50084 0.25023 0.51628 0.24257 0.51599 0.24300 0.51585 0.25473 0.51571 0.25385 0.50190 0.26263 0.49789 0.21248 0.50587 0.24230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.194290 -0.200184 -0.265850 -0.633496 0.384648 -0.677534 0.327853 0.174809 0.205883 -0.449543 -0.433409 -0.231234 -0.233777 -0.782992 0.282624 0.260079 0.234485 0.264049 0.248933 0.241140 0.241012 0.229424 0.230440 0.235468 0.289635 0.251826 0.00000 6.96818656e-01 4.63526980e-01 -2.89618052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7711 1.1782 -0.7361 2.2510 -79.2516 -77.4290 -90.2911 -2.9056 4.4656 -6.3290 3.0723 4.8949 -7.9672 -2.9056 4.4656 -6.3290 18.7507 -10.9735 44.1139 13.3177 -2.0494 -14.5312 -0.9230 -0.5138 18.6466 19.6597 -2728.0426 -656.8417 -373.3577 42.8614 -30.8698 22.2674 -85.4283 -87.4115 -100.7794 -588.0336 -627.3634 -194.1593 -55.5664 -35.6473 -1.0152 0 -614.1284042 2.873E-9 1.734E-5 2.2841702,3.6392437,-5.9234139,-2.1602346,3.3200457,-4.7054507 C01 [X(C12H12O2)] 0.6968187 0.463527 -0.2896181 @ -0.000014379 0.000001888 -0.000000157 0.000004691 0.000007686 0.000035714 0.000025451 0.000039578 -0.000019903 0.000011149 -0.000007286 0.000011408 -0.000008904 0.000042033 0.000007454 -0.000013573 -0.000043089 0.000069488 0.000029222 -0.000007618 0.000002006 -0.000013276 -0.000036257 -0.000048639 -0.000025213 0.000013270 0.000006027 -0.000012615 -0.000002460 -0.000008125 -0.000024412 -0.000015152 -0.000001912 0.000019488 -0.000003560 -0.000001803 0.000021706 0.000003397 0.000003057 0.000000917 -0.000002614 -0.000034888 -0.000009734 -0.000008635 0.000007141 -0.000003706 0.000005741 -0.000004723 -0.000005835 -0.000002436 0.000002757 0.000000846 0.000006363 -0.000006815 0.000007888 0.000013163 -0.000014048 0.000002170 0.000009104 -0.000000585 0.000002381 -0.000012441 0.000003437 0.000003882 0.000004675 -0.000001285 0.000003664 -0.000010273 -0.000000083 0.000002947 0.000005794 -0.000005568 -0.000000255 -0.000000602 -0.000003371 -0.000004499 -0.000000266 0.000003416 176.12719999999996 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.1,14.1/rA:26O1O1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1s3s6;s2s3;s5;s7;s10;s11s12;s9;s3;s4;s4;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000253967 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.1,14.1/rA:26O1O1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1s3s6;s2s3;s5;s7;s10;s11s12;s9;s3;s4;s4;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7151.inp" -scrdir="/scratch/" chk=000253967-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 000253967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000045 0.015286 0.004399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.508446e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.8246693121 164 384 164 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.1,14.1/rA:26O1O1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1s3s6;s2s3;s5;s7;s10;s11s12;s9;s3;s4;s4;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.011177 0.000000 2.461181 2.450198 0.000000 3.763613 2.842742 1.550136 0.000000 4.070815 4.245175 2.550950 1.517476 0.000000 2.448651 4.060418 2.605275 2.822727 2.513227 0.000000 3.540914 4.720995 2.961208 2.516379 1.422273 1.522094 0.000000 1.257098 3.337835 1.554859 2.589329 2.894178 1.527613 2.495337 0.000000 3.035529 1.258013 1.557676 2.573750 3.901412 3.622450 4.307418 2.515280 0.000000 5.354856 5.395615 3.768266 2.575744 1.413342 3.818655 2.447297 4.241888 5.099987 0.000000 4.534740 6.125514 4.316048 3.824331 2.456732 2.574523 1.411811 3.696341 5.704436 2.824428 0.000000 6.065029 6.660809 4.910869 3.866645 2.454900 4.348829 2.827750 5.048366 6.328533 1.414218 2.447717 0.000000 5.720650 6.970461 5.131986 4.353978 2.837619 3.864784 2.449485 4.829244 6.582284 2.448673 1.414396 1.413878 0.000000 3.168952 2.441890 2.607266 3.921430 5.148876 4.620568 5.442408 3.236796 1.513979 6.315581 6.776238 7.501811 7.700678 0.000000 2.665946 3.252007 1.107399 2.208025 2.987030 3.342866 3.489144 2.132005 2.163622 3.959123 4.695299 5.063129 5.368857 2.672954 0.000000 4.190174 2.391089 2.159171 1.109274 2.169740 2.986201 2.928079 3.001329 2.622586 3.197941 4.232033 4.422357 4.838742 4.123733 3.071946 0.000000 4.582075 3.162362 2.180554 1.104490 2.173084 3.905574 3.436983 3.513188 2.942948 2.698460 4.620418 4.104691 4.888261 4.161267 2.445147 1.767478 0.000000 2.573495 4.961598 3.535305 3.909655 3.450294 1.101811 2.198672 2.157362 4.473331 4.635143 2.725535 4.909356 4.131658 5.267427 4.144881 4.074009 4.978566 0.000000 3.078006 3.625576 2.898936 2.907261 2.888174 1.112505 2.168082 2.137223 3.534408 4.200002 3.227005 4.831542 4.442551 4.689598 3.864708 2.639963 4.002017 1.790926 0.000000 6.007976 5.490922 4.094480 2.798196 2.174600 4.687081 3.440968 4.894785 5.268950 1.096721 3.921134 2.179853 3.442227 6.466606 4.179940 3.399203 2.472897 5.589092 4.975600 0.000000 4.653580 6.712606 4.960450 4.691404 3.448666 2.796917 2.175489 4.029950 6.271434 3.920726 1.096325 3.441924 2.180822 7.244876 5.362973 5.018816 5.575584 2.500347 3.450214 5.017419 0.000000 7.104880 7.563452 5.861441 4.751959 3.445644 5.444292 3.923342 6.102917 7.257300 2.179259 3.441278 1.095593 2.179668 8.419993 5.928411 5.301004 4.805033 5.989028 5.904378 2.509447 4.348336 0.000000 6.576574 8.043455 6.188094 5.449344 3.933105 4.750589 3.441162 5.778238 7.647099 3.442492 2.179204 2.180680 1.095490 8.732211 6.387601 5.911848 5.967077 4.833780 5.333426 4.348639 2.510925 2.512910 0.000000 3.768709 3.110608 2.932132 4.152180 5.375029 5.258908 5.852890 3.820288 2.156132 6.375616 7.151570 7.592989 7.931543 1.107548 2.602836 4.544748 4.134648 5.951892 5.457017 6.390257 7.709597 8.426718 8.962775 0.000000 2.413875 3.201610 2.778723 4.281409 5.271073 4.338081 5.304980 2.882458 2.154227 6.498601 6.541349 7.548852 7.567469 1.106353 2.758821 4.583753 4.700288 4.784633 4.566758 6.803001 6.872231 8.512038 8.540242 1.776410 0.000000 3.993648 2.596528 3.544477 4.723051 6.032174 5.383396 6.312736 4.106925 2.163454 7.219082 7.670469 8.437228 8.634708 1.100612 3.741049 4.717409 4.937721 5.996253 5.275500 7.333597 8.103985 9.360339 9.674122 1.800293 1.816803 0.000000 C12H12O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,3,8,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.1,14.1/rA:26O1O1CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1s3s6;s2s3;s5;s7;s10;s11s12;s9;s3;s4;s4;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5269204 0.4321447 0.3704996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5509 LenP2D= 19104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.61D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.841882906073 -613.929582041787 -0.087699135714 -614.014291280700 -0.084709238913 -613.566675070204 0.447616210496 -614.095168585297 -0.528493515093 -614.127977178000 -0.032808592703 -614.128209900713 -0.000232722714 -614.128240850382 -0.000030949669 -614.128247793691 -0.000006943309 -614.128385178263 -0.000137384572 -614.128385318751 -0.000000140489 -614.128385307954 0.000000010797 -614.128385433839 -0.000000125885 -614.128385440216 -0.000000006377 -614.128385440848 -0.000000000632 -614.128385440872 -0.000000000025 -614.128385440890 -0.000000000017 -614.128385441 17 6.110764145425e+02 -3.110400471422e+03 1.045371002126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 2.68D+02 6.40D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 6.64D+01 1.95D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 2.58D-01 5.89D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 6.84D-05 6.87D-04. 53 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 1.37D-08 1.50D-05. 3 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 1.46D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 7.02D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.207 -1.778 127.462 3.689 4.145 85.679 279.004 -5.426 267.878 17.831 -2.873 166.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1136.200S 2018-02-14T19:24:06.000+01:00 -18.77587 -18.77175 -10.01155 -10.00685 -9.93603 -9.92553 -9.92310 -9.92191 -9.91433 -9.91280 -9.91222 -9.91191 -9.91138 -9.90304 -0.97426 -0.96645 -0.79994 -0.75147 -0.71608 -0.69755 -0.66788 -0.65599 -0.59955 -0.55185 -0.54143 -0.50916 -0.47266 -0.46428 -0.44746 -0.43045 -0.42090 -0.41018 -0.40127 -0.39154 -0.38703 -0.38081 -0.36986 -0.36539 -0.35175 -0.34615 -0.33971 -0.32675 -0.32306 -0.31523 -0.30190 -0.29968 -0.23599 -0.23098 -0.21286 -0.21215 -0.09292 -0.06641 -0.04286 -0.04110 0.07316 0.08579 0.08748 0.09762 0.10624 0.10891 0.11882 0.12347 0.12893 0.13375 0.14394 0.15214 0.15338 0.16700 0.16885 0.17472 0.18266 0.19044 0.20306 0.21447 0.22730 0.23351 0.23794 0.25232 0.25606 0.26756 0.27868 0.28970 0.30051 0.30749 0.32137 0.32291 0.34044 0.34258 0.34930 0.35741 0.36824 0.36911 0.38150 0.38525 0.39779 0.40517 0.41418 0.42010 0.43190 0.43740 0.44433 0.46508 0.47475 0.48567 0.49563 0.50908 0.51829 0.52486 0.53892 0.54427 0.57611 0.60968 0.61859 0.62972 0.64818 0.67337 0.68975 0.73127 0.74472 0.75917 0.77616 0.79067 0.81968 0.84514 0.85177 0.87811 0.89498 0.92009 0.93710 0.94924 0.97386 0.99323 1.01660 1.04173 1.06264 1.08153 1.10196 1.11789 1.13453 1.14074 1.16369 1.20647 1.24829 1.27415 1.29480 1.34076 1.45883 1.49000 1.61777 1.70731 22.29074 22.41679 22.49799 22.53098 22.57535 22.59844 22.62883 22.63911 22.66973 22.69087 22.70170 22.78396 41.50577 41.54046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.194370 -0.200189 -0.266029 -0.633483 0.384728 -0.677769 0.327875 0.175132 0.205871 -0.449599 -0.433481 -0.231263 -0.233726 -0.782945 0.282672 0.260098 0.234481 0.264073 0.248980 0.241145 0.241042 0.229430 0.230420 0.235459 0.289630 0.251816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.194370 -0.200189 0.016643 -0.138904 0.384728 -0.164716 0.327875 0.175132 0.205871 -0.208453 -0.192439 -0.001833 -0.003306 -0.006040 0.00000 -6.64649836e-01 -3.17921704e-01 -4.91275166e-01 1.74206719e+02 -1.77777243e+00 1.27462460e+02 3.68921112e+00 4.14454976e+00 8.56787437e+01 -9.3743 -0.0008 -0.0005 -0.0004 3.8385 8.3620 37.0742 65.3880 75.0533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9087 65.3822 75.0471 146.6017 165.3767 173.3439 218.8498 274.7487 289.6557 337.7383 370.7217 424.4749 441.1886 493.2060 497.1883 513.4996 577.5168 593.8509 603.7358 659.0384 711.7311 737.1586 756.2533 775.8152 831.1096 868.6557 891.3142 908.2780 948.5587 953.4460 963.3998 989.1244 1022.2314 1032.7696 1061.8629 1096.0061 1114.6987 1155.3052 1171.7487 1173.9406 1188.0120 1195.2219 1206.8390 1229.7630 1250.5074 1293.4532 1300.9482 1326.7116 1373.8922 1388.5994 1434.2579 1444.9697 1446.2853 1452.8734 1466.9281 1485.5836 1593.8738 1614.1307 1619.9763 1638.4767 2948.4985 2976.4832 2977.8772 3009.5355 3053.4904 3058.6036 3084.6006 3119.8721 3123.9162 3126.7653 3142.0587 3162.9087 4.5898 4.6555 5.5864 4.0209 1.0756 3.7660 6.3137 2.6684 2.8389 4.2751 2.9225 5.1617 3.2630 3.5543 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