Gaussian 09 GINC-KIMIK2070 CBGUSER 000287951 EM64L-G09RevD.01 15-Apr-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 140.0951 0 1 AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25447.inp" -scrdir="/scratch/" chk=000287951.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 000287951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 3 9 4 9 4 5 12 6 13 7 14 15 8 16 17 8 18 19 20 21 10 22 11 23 24 25 1.456 1.4461 1.4586 1.4344 1.5509 1.5304 1.1087 1.5245 1.1138 1.5294 1.1115 1.106 1.531 1.1079 1.112 1.5325 1.1068 1.1065 1.1057 1.1093 1.5058 1.1072 1.3289 1.0919 1.0809 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 2 2 10 9 9 11 10 10 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 9 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 2 10 22 10 22 22 11 23 23 24 25 25 110.2881 108.5307 103.7894 106.5066 104.3341 116.6592 112.1263 112.1033 103.3864 106.8296 106.0621 118.3834 110.3887 110.7607 112.3865 108.415 109.7351 110.0388 110.7411 105.2547 113.8356 108.9513 108.1867 109.9274 109.4404 106.2062 110.2145 109.7399 110.4288 110.1015 110.3472 105.9258 111.0404 109.8673 109.4253 110.4209 109.7689 106.1978 106.4947 107.9573 108.2463 112.8286 106.5377 114.4182 122.9167 113.7134 123.3682 123.3885 122.9576 113.6518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 9 3 3 3 9 9 9 4 4 4 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 2 2 22 22 9 9 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 3 3 3 9 9 9 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 4 5 12 2 10 22 3 6 13 1 10 22 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 11 23 11 23 11 23 24 25 24 25 11.1512 -112.5311 128.7322 5.7206 -115.7 119.9381 27.9993 153.6257 -88.1802 -21.7122 96.5506 -137.0881 -23.3545 -141.1855 89.7163 93.4263 -24.4048 -153.503 -135.3774 106.7916 -22.3067 152.4275 30.5757 -83.8841 37.1534 -84.6984 160.8417 -94.0537 144.0946 29.6347 -85.6056 151.3242 36.2738 30.394 -92.6762 152.2735 159.3199 36.2497 -78.8007 -56.8458 -178.261 65.332 64.0778 -57.3375 -173.7444 -179.9717 58.613 -57.794 -49.7009 -172.1464 71.6258 72.8348 -49.6106 -165.8385 -170.8842 66.6703 -49.5575 63.7643 -174.1116 -57.3606 -175.0359 -52.9118 63.8392 -58.4616 63.6624 -179.5866 154.6891 -25.7761 37.2852 -143.18 -84.7397 94.7951 178.923 -1.6358 -0.567 178.8742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4301 LenP2D= 15266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00492 0.00532 0.00614 0.00652 0.01731 0.01939 0.02284 0.02997 0.03313 0.03652 0.03818 0.03997 0.04253 0.04687 0.04787 0.04928 0.05351 0.05622 0.06007 0.06167 0.06238 0.07296 0.07667 0.07946 0.08026 0.08130 0.08335 0.08533 0.08786 0.09790 0.09966 0.12009 0.12343 0.14455 0.15357 0.15989 0.16009 0.16765 0.17797 0.19812 0.21200 0.22312 0.24032 0.26997 0.28332 0.28581 0.28775 0.29769 0.31236 0.31897 0.32218 0.32411 0.32525 0.32673 0.32763 0.32839 0.32951 0.32993 0.33026 0.33047 0.33096 0.34625 0.35035 0.35332 0.35567 0.35980 0.36958 0.59841 RFO step: Lambda=-3.53103408D-07. 1 2 3 0.00175846 0.00000212 0.00000000 0.00000763 0.00000757 0.00000757 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81647 2.83019 2.82560 2.77199 2.92378 2.91402 2.08674 2.89708 2.09675 2.92511 2.09134 2.08876 2.92110 2.09579 2.09001 2.92253 2.09064 2.09828 2.09115 2.09188 2.85948 2.09414 2.55897 2.07552 2.07002 2.07078 1.85595 1.84334 1.78621 1.93641 1.84804 1.98549 1.94816 1.94817 1.76890 1.91485 1.88870 2.03291 1.91137 1.93612 1.94856 1.89281 1.90645 1.89974 1.94478 1.86906 1.97846 1.87504 1.89483 1.90829 1.93891 1.86378 1.92212 1.91417 1.92226 1.92800 1.91329 1.86322 1.93445 1.90970 1.90886 1.93141 1.90597 1.87229 1.86986 1.87992 1.90406 1.99106 1.85597 1.95986 2.16339 1.99774 2.12198 2.11963 2.10503 2.05852 0.50120 -1.62278 2.54373 -0.10265 -2.25182 1.89968 0.65728 2.81640 -1.35217 -0.35838 1.72048 -2.39272 -0.70704 -2.78344 1.28552 1.38297 -0.69343 -2.90765 -2.67643 1.53036 -0.68386 2.83965 0.74667 -1.28472 0.83695 -1.25603 2.99576 -1.38683 2.80337 0.77197 -1.27346 2.89950 0.88997 0.72202 -1.38821 2.88544 2.92393 0.81370 -1.19583 -1.02629 3.13158 1.08595 1.06261 -1.06271 -3.10834 3.11991 0.99458 -1.05104 -0.89467 -3.02934 1.20767 1.19670 -0.93797 -2.98415 -3.03386 1.11466 -0.93152 1.05225 -3.10896 -1.05180 -3.11385 -0.99188 1.06528 -1.06535 1.05662 3.11378 2.35200 -0.80240 0.27886 -2.87555 -1.83439 1.29439 3.13584 -0.00947 0.00794 -3.13738 0.00010 -0.00029 -0.00003 0.00023 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00039 -0.00101 -0.00029 0.00118 -0.00026 -0.00026 -0.00003 0.00009 0.00006 0.00019 0.00001 -0.00005 -0.00002 -0.00002 -0.00004 0.00009 -0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00006 0.00003 0.00002 -0.00002 -0.00005 0.00001 -0.00022 -0.00034 -0.00009 0.00003 0.00001 0.00011 0.00023 0.00029 0.00022 -0.00004 -0.00027 -0.00011 -0.00005 -0.00028 0.00017 0.00015 -0.00017 0.00004 0.00011 -0.00009 -0.00004 0.00010 -0.00005 -0.00005 0.00014 -0.00003 0.00001 -0.00007 -0.00004 0.00007 0.00006 -0.00003 0.00002 -0.00003 -0.00003 0.00007 0.00000 0.00004 0.00071 0.00027 -0.00051 -0.00046 -0.00002 -0.00013 0.00015 -0.00003 -0.00026 -0.00020 0.00046 0.00132 0.00155 0.00131 -0.00184 -0.00166 -0.00222 -0.00074 -0.00079 -0.00074 0.00164 0.00225 0.00154 -0.00046 -0.00078 -0.00040 -0.00077 -0.00110 -0.00072 -0.00036 -0.00069 -0.00031 0.00037 0.00064 0.00034 0.00085 0.00112 0.00082 0.00050 0.00077 0.00046 0.00030 0.00044 0.00025 0.00065 0.00079 0.00060 0.00024 0.00038 0.00019 -0.00019 -0.00013 -0.00017 -0.00027 -0.00020 -0.00024 -0.00021 -0.00014 -0.00018 -0.00010 -0.00005 -0.00005 -0.00023 -0.00019 -0.00018 -0.00013 -0.00008 -0.00007 -0.00012 -0.00013 -0.00011 -0.00015 -0.00017 -0.00014 -0.00006 -0.00008 -0.00005 0.00162 0.00151 0.00140 0.00128 0.00241 0.00230 -0.00018 -0.00071 -0.00006 -0.00059 0.00008 -0.00067 -0.00007 0.00035 0.00013 0.00016 -0.00005 -0.00011 0.00001 -0.00009 -0.00002 0.00001 0.00009 0.00007 0.00002 -0.00009 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00007 0.00006 0.00000 0.00011 -0.00038 0.00007 0.00022 -0.00006 -0.00005 0.00005 0.00018 -0.00014 0.00015 -0.00015 0.00017 -0.00008 0.00000 0.00003 -0.00003 -0.00011 0.00020 -0.00014 0.00011 -0.00004 0.00004 -0.00020 -0.00006 0.00007 0.00005 0.00013 -0.00014 -0.00006 0.00005 -0.00002 0.00015 -0.00001 -0.00009 -0.00008 0.00008 -0.00007 0.00033 -0.00010 -0.00027 0.00006 0.00009 -0.00010 0.00001 0.00017 0.00009 -0.00026 0.00031 0.00017 0.00041 -0.00057 -0.00046 -0.00068 -0.00046 -0.00064 -0.00067 0.00058 0.00049 0.00030 0.00010 0.00015 0.00034 0.00028 0.00032 0.00051 0.00045 0.00049 0.00068 -0.00008 -0.00017 0.00000 -0.00020 -0.00029 -0.00012 -0.00052 -0.00061 -0.00044 -0.00005 -0.00003 0.00022 -0.00017 -0.00015 0.00010 -0.00022 -0.00020 0.00005 0.00018 0.00001 0.00001 0.00020 0.00003 0.00003 0.00007 -0.00010 -0.00010 -0.00002 -0.00003 0.00000 -0.00009 -0.00010 -0.00008 -0.00033 -0.00034 -0.00032 -0.00015 -0.00014 -0.00030 -0.00001 0.00000 -0.00016 -0.00009 -0.00008 -0.00024 -0.00020 -0.00046 -0.00020 -0.00045 0.00019 -0.00006 -0.00050 0.00036 -0.00023 0.00064 0.00046 -0.00168 -0.00036 0.00154 -0.00013 -0.00010 -0.00009 -0.00002 0.00006 0.00009 -0.00001 -0.00003 0.00006 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00011 0.00001 0.00003 -0.00001 -0.00004 0.00013 -0.00012 -0.00032 0.00001 -0.00036 0.00009 0.00033 0.00017 0.00025 0.00026 0.00014 -0.00042 0.00004 -0.00019 -0.00010 0.00008 0.00015 -0.00014 0.00001 0.00001 0.00012 -0.00018 0.00021 -0.00008 -0.00002 -0.00006 -0.00008 0.00008 -0.00001 0.00009 -0.00007 0.00000 0.00002 0.00000 0.00012 -0.00004 -0.00002 -0.00008 0.00016 0.00063 0.00059 -0.00062 -0.00074 0.00004 -0.00004 0.00006 -0.00002 -0.00009 -0.00011 0.00020 0.00164 0.00172 0.00173 -0.00241 -0.00212 -0.00290 -0.00119 -0.00142 -0.00140 0.00222 0.00274 0.00183 -0.00035 -0.00063 -0.00006 -0.00050 -0.00078 -0.00021 0.00009 -0.00019 0.00038 0.00030 0.00049 0.00035 0.00065 0.00083 0.00069 -0.00003 0.00016 0.00002 0.00024 0.00040 0.00046 0.00049 0.00064 0.00070 0.00002 0.00018 0.00023 -0.00001 -0.00012 -0.00016 -0.00006 -0.00017 -0.00021 -0.00013 -0.00024 -0.00028 -0.00012 -0.00008 -0.00005 -0.00033 -0.00029 -0.00026 -0.00046 -0.00042 -0.00039 -0.00026 -0.00027 -0.00041 -0.00016 -0.00017 -0.00030 -0.00015 -0.00016 -0.00029 0.00144 0.00106 0.00119 0.00082 0.00260 0.00223 -0.00069 -0.00034 -0.00029 0.00005 2.81693 2.82851 2.82524 2.77353 2.92365 2.91391 2.08665 2.89706 2.09681 2.92520 2.09133 2.08872 2.92117 2.09584 2.08999 2.92252 2.09064 2.09828 2.09116 2.09188 2.85941 2.09425 2.55898 2.07555 2.07001 2.07074 1.85608 1.84322 1.78589 1.93642 1.84769 1.98558 1.94849 1.94835 1.76915 1.91511 1.88883 2.03249 1.91141 1.93592 1.94846 1.89289 1.90660 1.89960 1.94479 1.86907 1.97858 1.87486 1.89503 1.90821 1.93889 1.86372 1.92204 1.91424 1.92225 1.92810 1.91322 1.86322 1.93447 1.90971 1.90898 1.93137 1.90596 1.87221 1.87002 1.88055 1.90465 1.99044 1.85523 1.95990 2.16335 1.99780 2.12196 2.11954 2.10491 2.05872 0.50284 -1.62106 2.54545 -0.10506 -2.25394 1.89678 0.65609 2.81499 -1.35357 -0.35616 1.72321 -2.39089 -0.70740 -2.78407 1.28546 1.38246 -0.69421 -2.90787 -2.67634 1.53017 -0.68348 2.83996 0.74716 -1.28437 0.83760 -1.25520 2.99645 -1.38686 2.80353 0.77200 -1.27321 2.89990 0.89042 0.72250 -1.38757 2.88614 2.92395 0.81388 -1.19560 -1.02630 3.13146 1.08579 1.06255 -1.06288 -3.10855 3.11977 0.99434 -1.05132 -0.89478 -3.02942 1.20762 1.19637 -0.93826 -2.98441 -3.03432 1.11424 -0.93191 1.05199 -3.10924 -1.05221 -3.11401 -0.99205 1.06497 -1.06550 1.05646 3.11349 2.35344 -0.80134 0.28005 -2.87473 -1.83179 1.29662 3.13516 -0.00981 0.00765 -3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000034 0.008600 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.644468e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 3 9 4 9 4 5 12 6 13 7 14 15 8 16 17 8 18 19 20 21 10 22 11 23 24 25 1.4904 1.4977 1.4952 1.4669 1.5472 1.542 1.1043 1.5331 1.1096 1.5479 1.1067 1.1053 1.5458 1.109 1.106 1.5465 1.1063 1.1104 1.1066 1.107 1.5132 1.1082 1.3541 1.0983 1.0954 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 2 2 10 9 9 11 10 10 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 9 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 2 10 22 10 22 22 11 23 23 24 25 25 106.3379 105.6157 102.3421 110.9481 105.8851 113.7604 111.6214 111.6221 101.3508 109.7127 108.2143 116.477 109.5136 110.9313 111.6442 108.4502 109.2317 108.8473 111.4279 107.0895 113.3576 107.4318 108.5655 109.3372 111.0913 106.787 110.1292 109.6736 110.1373 110.4665 109.6234 106.7549 110.8356 109.418 109.3696 110.6617 109.2043 107.2743 107.1352 107.7116 109.0946 114.0794 106.3394 112.2918 123.9533 114.4622 121.5804 121.4459 120.6092 117.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 9 3 3 3 9 9 9 4 4 4 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 2 2 22 22 9 9 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 3 3 3 9 9 9 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 4 5 12 2 10 22 3 6 13 1 10 22 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 11 23 11 23 11 23 24 25 24 28.7165 -92.9786 145.7448 -5.8813 -129.0196 108.8438 37.6594 161.3679 -77.4737 -20.5336 98.576 -137.0926 -40.5107 -159.4793 73.6549 79.2381 -39.7305 -166.5963 -153.348 87.6834 -39.1824 162.7002 42.7813 -73.6092 47.9539 -71.9651 171.6444 -79.4597 160.6214 44.2309 -72.9638 166.129 50.9913 41.3685 -79.5387 165.3237 167.5289 46.6217 -68.516 -58.802 179.4261 62.2204 60.8829 -60.889 -178.0946 178.7574 56.9855 -60.2202 -51.2607 -173.5682 69.1946 68.5656 -53.742 -170.9792 -173.8272 63.8653 -53.3719 60.2895 -178.1305 -60.2639 -178.4107 -56.8306 61.036 -61.0401 60.5399 178.4065 134.7599 -45.9741 15.9774 -164.7566 -105.1029 74.1631 179.6706 -0.5427 0.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307992 0.000000 1.455973 2.362231 0.000000 2.366776 1.458556 1.550910 0.000000 2.393396 3.278429 1.530444 2.622509 0.000000 3.692200 2.395663 2.641495 1.524539 3.017256 0.000000 3.719166 3.827024 2.542507 2.947177 1.529430 2.525317 0.000000 4.019212 3.192609 2.970502 2.560241 2.511429 1.531045 1.532450 0.000000 1.446128 1.434434 2.381447 2.348371 3.352791 3.617357 4.391637 4.176139 0.000000 2.387776 2.449712 3.383327 3.230770 4.627082 4.626998 5.690937 5.474143 1.505806 0.000000 3.613950 2.898051 4.389888 3.809512 5.674753 5.020446 6.544309 6.064180 2.491606 1.328862 0.000000 2.036755 3.234372 1.108702 2.220324 2.201912 3.302001 3.108357 3.763615 3.130234 3.756973 4.767259 0.000000 2.881062 2.065652 2.202160 1.113808 3.522867 2.183709 3.842156 3.495270 2.800517 3.160477 3.533745 2.390407 0.000000 2.407089 3.226517 2.156953 3.066968 1.111507 3.467741 2.177065 2.792524 3.131753 4.545428 5.602540 3.034218 4.079259 0.000000 2.844988 4.244564 2.169918 3.534052 1.105974 4.014514 2.181838 3.481106 4.074953 5.212014 6.369701 2.380619 4.279666 1.762245 0.000000 4.389873 3.306712 3.156889 2.156070 3.583114 1.107868 2.880456 2.174326 4.469438 5.301869 5.641003 3.490873 2.370016 4.262016 4.419230 0.000000 4.300955 2.439048 3.512234 2.149162 3.950923 1.111963 3.480774 2.171131 3.848260 4.756022 4.880846 4.239145 2.628673 4.189870 5.005076 1.775238 0.000000 4.508959 4.727582 3.495052 4.004315 2.169679 3.485020 1.106761 2.176956 5.210602 6.586624 7.481643 4.048753 4.938657 2.493706 2.509837 3.837891 4.323835 0.000000 4.214669 4.397236 2.845262 3.223236 2.178283 2.766380 1.106511 2.179901 4.997978 6.134936 6.959853 3.037545 3.865143 3.097129 2.515061 2.682180 3.815695 1.766734 0.000000 5.120533 4.151776 4.015114 3.502018 3.475451 2.171936 2.180231 1.105704 5.236844 6.501608 6.994309 4.706403 4.306296 3.768682 4.331739 2.445616 2.549805 2.477640 2.549497 0.000000 3.969710 3.015677 3.279735 2.906858 2.732776 2.168922 2.174574 1.109265 3.911381 5.315330 5.892183 4.260670 3.954624 2.550514 3.754755 3.078854 2.433902 2.539336 3.096285 1.771253 0.000000 2.078394 2.046349 3.111756 3.176004 3.671045 4.194630 4.716783 4.456802 1.107166 2.207186 3.044198 3.983195 3.804432 3.105963 4.384511 5.173443 4.317657 5.359852 5.501278 5.490396 3.923439 0.000000 2.476047 3.334730 3.611322 3.844795 4.848619 5.335333 6.077018 6.111273 2.186785 1.091862 2.134037 3.736737 3.708344 4.826488 5.215892 5.926494 5.623573 6.946673 6.446350 7.174757 6.019354 2.820760 0.000000 4.479992 3.951400 5.279426 4.741790 6.629869 5.968373 7.529934 7.085176 3.494543 2.124849 1.080862 5.506172 4.299444 6.602450 7.254709 6.491440 5.817324 8.490725 7.876205 8.001219 6.957690 4.027953 2.524251 0.000000 4.062697 2.681857 4.637476 3.744365 5.824396 4.689316 6.487071 5.764589 2.760013 2.123489 1.084269 5.164461 3.544551 5.710921 6.657622 5.348811 4.323607 7.409094 6.948152 6.598332 5.533339 3.184426 3.108828 1.812241 0.000000 2.4593801 0.7697379 0.6464130 -9.89816 -9.89527 -9.89075 -9.89009 -9.88929 -9.88822 -0.99905 -0.90483 -0.75981 -0.71233 -0.67580 -0.67046 -0.58642 -0.56263 -0.55212 -0.50930 -0.49462 -0.45215 -0.43719 -0.42771 -0.41665 -0.39725 -0.39313 -0.37767 -0.35306 -0.34827 -0.34446 -0.32508 -0.30817 -0.30788 -0.28934 -0.28112 -0.26920 -0.26277 -0.23600 -0.21309 -0.19907 -0.02931 0.05277 0.06684 0.09648 0.10593 0.10852 0.11721 0.12164 0.13018 0.13404 0.14776 0.16045 0.16248 0.16471 0.17636 0.17764 0.18406 0.18831 0.20412 0.21255 0.22256 0.23124 0.23758 0.24180 0.24979 0.25369 0.27546 0.28163 0.29282 0.29692 0.31413 0.31491 0.32747 0.34441 0.35180 0.36181 0.37485 0.37835 0.38955 0.40551 0.41113 0.42501 0.43988 0.45484 0.45868 0.48570 0.49590 0.50689 0.53077 0.54032 0.55091 0.58139 0.62235 0.67244 0.70619 0.76247 0.78559 0.85062 0.87276 0.89925 0.92622 0.94218 0.97111 0.97993 0.99960 1.01263 1.02541 1.03355 1.04943 1.08273 1.10264 1.11339 1.13014 1.14259 1.15918 1.18332 1.19580 1.20236 1.24293 1.36875 1.38429 1.43055 1.44147 1.79217 1.83913 22.37487 22.44438 22.53936 22.58099 22.59125 22.64525 22.67674 22.68318 22.70235 41.56238 41.57141 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 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385218 0.000000 1.490411 2.353766 0.000000 2.366630 1.495243 1.547198 0.000000 2.498508 3.071422 1.542030 2.587323 0.000000 3.774142 2.476380 2.618998 1.533069 3.004993 0.000000 3.851208 3.710592 2.556293 2.972182 1.547901 2.545942 0.000000 4.220023 3.138266 3.003881 2.572709 2.536813 1.545781 1.546534 0.000000 1.497671 1.466874 2.391684 2.359722 3.228157 3.706402 4.363639 4.243012 0.000000 2.431380 2.500529 3.517195 3.280172 4.628569 4.694691 5.744952 5.529492 1.513174 0.000000 3.602804 2.896230 4.399496 3.703527 5.572153 4.912849 6.463769 5.952711 2.532248 1.354148 0.000000 2.083661 3.308807 1.104256 2.207323 2.202758 3.127288 2.988843 3.637272 3.258595 4.106340 4.959609 0.000000 2.712565 2.122262 2.184442 1.109552 3.521977 2.190154 3.923752 3.524638 2.732131 3.138665 3.338903 2.426411 0.000000 2.603037 2.835530 2.163976 2.918110 1.106688 3.381643 2.174291 2.769018 2.914910 4.414423 5.371866 3.078207 3.938557 0.000000 2.855749 4.034999 2.173119 3.523789 1.105324 4.019201 2.206320 3.510631 3.892586 5.208272 6.289710 2.440840 4.323701 1.779168 0.000000 4.302391 3.407081 3.005664 2.144519 3.495854 1.109044 2.854058 2.180538 4.494890 5.353539 5.543800 3.125545 2.408852 4.129763 4.349089 0.000000 4.458232 2.633007 3.529460 2.157128 3.971047 1.105988 3.512694 2.200698 4.044726 4.849477 4.778737 4.098866 2.565731 4.147401 5.031645 1.778117 0.000000 4.658802 4.549725 3.510188 4.011628 2.184717 3.510171 1.106320 2.193678 5.141787 6.594826 7.363855 3.951320 5.004980 2.511819 2.525396 3.840148 4.364729 0.000000 4.259501 4.361008 2.827188 3.291033 2.193700 2.795527 1.110363 2.185882 4.986286 6.242390 6.933503 2.841883 4.022868 3.098336 2.554879 2.653579 3.832592 1.779072 0.000000 5.304317 4.130352 4.025543 3.513856 3.505953 2.179758 2.196366 1.106589 5.318385 6.558302 6.875176 4.520147 4.338309 3.773870 4.369680 2.468808 2.559116 2.524331 2.536997 0.000000 4.277286 2.896143 3.361194 2.895070 2.769089 2.179419 2.177941 1.106975 4.001339 5.341641 5.753799 4.221715 3.930367 2.539670 3.780870 3.089257 2.491963 2.529069 3.096307 1.782536 0.000000 2.134695 2.072290 3.050497 3.194564 3.415242 4.337867 4.605495 4.541571 1.108173 2.188581 3.185670 4.011281 3.758777 2.760839 4.001283 5.239884 4.648123 5.185649 5.395904 5.612379 4.065732 0.000000 2.631779 3.458795 3.962924 4.072980 5.063474 5.564564 6.340162 6.340974 2.207352 1.098320 2.144246 4.387543 3.883637 4.887968 5.437904 6.143911 5.835311 7.157901 6.782353 7.402445 6.193177 2.682438 0.000000 4.466714 3.985584 5.344153 4.690962 6.586003 5.897658 7.506913 7.009694 3.531539 2.140405 1.095407 5.786018 4.174497 6.416654 7.245181 6.442612 5.722311 8.426932 7.921479 7.912192 6.838905 4.134220 2.500809 0.000000 3.976050 2.560806 4.455848 3.429867 5.532916 4.368222 6.193638 5.442140 2.774864 2.132050 1.095808 5.103513 3.135391 5.312727 6.392636 5.052112 4.025118 7.086432 6.694724 6.268461 5.205096 3.403943 3.117121 1.877691 0.000000 2.3543549 0.7720237 0.6492640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 138 138 138 138 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4311 LenP2D= 15280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.94D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.878791958306 -500.941867454807 -0.063075496501 -501.090394702469 -0.148527247662 -501.093369684369 -0.002974981900 -501.097291758953 -0.003922074583 -501.097600360897 -0.000308601945 -501.097623146283 -0.000022785386 -501.097625996438 -0.000002850155 -501.097507329130 0.000118667309 -501.097507557529 -0.000000228399 -501.097507554378 0.000000003151 -501.097507615758 -0.000000061380 -501.097507618159 -0.000000002401 -501.097507618242 -0.000000000083 -501.097507618242 0.000000000000 -501.097507618236 0.000000000006 -501.097507618 16 4.990816173473e+02 -2.488616049659e+03 8.287035993048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85600606e-01 -2.24829701e-01 3.52865524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012426546 0.023379779 0.003438399 -0.001221842 -0.014326362 -0.023153114 -0.003997650 0.005122365 0.006613054 0.003524863 -0.007251458 0.012535441 -0.006645206 0.006231051 -0.002602684 -0.003824685 -0.011163731 0.003057324 -0.009491955 0.003181269 -0.003143247 -0.004244618 -0.002248477 -0.005819045 0.005687103 0.002586461 -0.004037047 -0.006705083 0.018444730 -0.002964634 0.014572942 -0.020981697 0.000609529 -0.006193007 -0.005221615 -0.000612356 -0.004455999 0.002860248 0.001843666 -0.000547985 -0.003794214 0.002554187 0.000831577 -0.000050530 0.001299820 -0.000946933 0.001384920 0.000536226 0.001065227 0.002860328 0.003756078 -0.000082318 0.000497527 -0.000206675 -0.000124546 -0.001702219 0.002323026 -0.000176848 -0.001299173 0.000712052 0.000021922 0.001601331 0.000903655 0.004253978 -0.000707409 -0.000321930 0.003860436 0.002543926 0.001151713 0.009235960 0.002729234 0.007198392 -0.006821879 -0.004676285 -0.005671830 0.023379779 0.007042472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.109255963682 -501.109336477766 -0.000080514084 -501.109335376996 0.000001100770 -501.109337484060 -0.000002107064 -501.109233464847 0.000104019214 -501.109233615348 -0.000000150501 -501.109233628080 -0.000000012732 -501.109233735290 -0.000000107210 -501.109233744768 -0.000000009477 -501.109233744830 -0.000000000062 -501.109233744825 0.000000000005 -501.109233744829 -0.000000000003 -501.109233745 12 4.985790204197e+02 -2.479081120830e+03 8.242614442942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.768748 -18.762732 -9.993248 -9.952407 -9.951009 -9.904709 -9.900626 -9.895666 -9.894769 -9.892541 -9.892069 -0.977286 -0.890264 -0.755501 -0.707234 -0.674627 -0.664906 -0.589107 -0.556414 -0.548534 -0.505551 -0.491085 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22.582786 22.588988 22.643468 22.666682 22.669798 22.682720 41.537919 41.576903 29.117109 29.117362 15.960320 15.958652 15.958839 15.955714 15.957139 15.958557 15.957037 15.958307 15.957013 2.244599 2.760158 1.409172 1.555218 1.482697 1.601907 1.651452 1.479020 1.556865 1.359765 1.473999 1.089324 1.286392 1.253483 1.137189 1.398814 1.163144 1.300523 1.395595 1.263874 1.363078 1.329446 1.428404 1.267929 1.224657 1.489597 2.216462 1.619761 1.234716 2.118602 2.277619 1.402989 1.947052 2.073280 1.087229 1.478362 1.111887 1.198457 1.391331 1.368638 1.217669 1.717306 1.638402 1.198185 1.261615 1.416594 1.476059 1.509622 1.709319 1.484185 1.408696 1.324146 1.372036 1.241999 1.215865 1.439081 1.531732 1.417978 1.261160 1.360510 1.533329 1.623552 1.459158 1.577242 1.579998 1.706478 1.761432 1.712783 2.062000 1.432521 1.631837 1.646556 2.177248 2.376205 2.444682 2.060374 2.376244 2.135522 2.080689 1.739323 2.029610 1.942950 2.736437 1.990992 1.916535 1.721831 2.509894 2.483288 2.895980 2.980397 2.701562 2.930091 2.989195 2.980767 2.950507 3.000959 3.065666 2.946737 2.956089 2.939750 2.791710 2.650296 2.833139 2.724435 2.777636 2.728648 2.760034 2.744283 2.681240 2.823704 2.830566 3.157938 2.862376 2.854352 5.092878 5.248825 57.401234 57.416319 57.393545 57.409651 57.413790 57.385303 57.371211 57.383931 57.396618 105.843094 105.845833 4.985790204197D+02 PT1136.200S 2018-04-15T00:36:42.000+02:00 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.281020 -0.264172 -0.093472 -0.079752 -0.435066 -0.455026 -0.386064 -0.402616 -0.056241 -0.105520 -0.542795 0.236615 0.226607 0.224289 0.220501 0.201477 0.233886 0.206270 0.194508 0.212030 0.210520 0.229500 0.246647 0.221327 0.237568 0.00000 -9.90471 -9.90063 -9.89567 -9.89477 -9.89254 -9.89207 -0.97729 -0.89026 -0.75550 -0.70723 -0.67463 -0.66491 -0.58911 -0.55641 -0.54853 -0.50555 -0.49108 -0.45196 -0.43171 -0.42217 -0.41512 -0.39359 -0.39115 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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 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 -18.76875 -18.76273 -9.99325 -9.95241 -9.95101 -9.90471 -9.90063 -9.89567 -9.89477 -9.89254 -9.89207 -0.97729 -0.89026 -0.75550 -0.70723 -0.67463 -0.66491 -0.58911 -0.55641 -0.54853 -0.50555 -0.49108 -0.45196 -0.43171 -0.42217 -0.41512 -0.39359 -0.39115 -0.37028 -0.35475 -0.35102 -0.34035 -0.32499 -0.31257 -0.30814 -0.28630 -0.28551 -0.27229 -0.26534 -0.23447 -0.21607 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-0.10735 -0.30255 -0.05087 0.00582 -0.05270 0.01055 0.01910 -0.00270 -0.01141 0.00303 0.07976 -0.00307 0.01380 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13247 0.85925 0.95056 0.92619 1.02592 1.17281 1.18797 0.26978 0.41399 0.34788 1.13244 0.85928 0.94842 0.92616 1.12878 1.13658 1.13205 0.34894 0.33807 0.33726 1.17449 0.81401 0.74718 0.55098 0.74804 0.84878 0.93987 0.02710 0.03379 0.21547 1.17448 0.81399 0.74346 0.59475 0.85106 0.90540 0.78164 0.09390 0.06484 0.05529 1.17428 0.81422 0.72569 0.62529 0.86310 0.90006 0.90349 0.07264 0.16557 0.17246 1.17427 0.81421 0.72442 0.63824 0.86748 0.89951 0.90268 0.08559 0.16549 0.16987 1.17430 0.81429 0.72258 0.62889 0.88090 0.86279 0.91073 0.13382 0.06560 0.18620 1.17429 0.81428 0.72311 0.63023 0.89197 0.86886 0.89693 0.15136 0.08136 0.16480 1.17462 0.81389 0.77038 0.54132 0.84728 0.73467 0.88755 0.04207 0.09352 0.13276 1.17449 0.81413 0.76688 0.44445 0.86817 0.94143 0.77054 0.04899 0.06021 0.20622 1.17446 0.81432 0.75608 0.58450 0.90945 0.92814 0.76897 0.21012 0.12319 0.26933 0.51782 0.24135 0.51750 0.25024 0.51235 0.26564 0.51448 0.26862 0.51164 0.28781 0.51118 0.26372 0.51435 0.27961 0.51331 0.29634 0.51488 0.27971 0.51190 0.27290 0.51622 0.26301 0.51130 0.25706 0.51253 0.27082 0.50850 0.25399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.286820 -0.287973 -0.099700 -0.078810 -0.416791 -0.441754 -0.380096 -0.397173 -0.038056 -0.095493 -0.538567 0.240831 0.232260 0.222008 0.216896 0.200544 0.225099 0.206046 0.190357 0.205403 0.215199 0.220777 0.231640 0.216655 0.237519 0.00000 -5.71896625e-01 -2.71468307e-01 2.53350035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4536 -0.6900 0.6440 1.7331 -61.8682 -67.9308 -66.7993 -0.6778 -0.5307 -2.8060 3.6646 -2.3980 -1.2665 -0.6778 -0.5307 -2.8060 20.0677 -20.7409 10.3550 0.2828 -3.8109 7.6461 -3.7800 -0.2642 0.7126 -3.0927 -1695.0202 -532.6194 -203.0094 15.9418 16.2519 7.1934 -12.9891 -28.6912 -17.3052 -364.4880 -341.9785 -122.2607 -8.5447 -12.4940 7.8219 0 -501.1092337 4.169E-9 8.297E-5 2.724515,-1.7828841,-0.9416309,-0.5039355,-0.3945732,-2.0862123 C01 [X(C9H14O2)] -0.5718966 -0.2714683 0.25335 @ 0.000204406 -0.000144650 -0.000217096 -0.000129015 -0.000202259 -0.000031040 -0.000122395 -0.000087995 0.000043847 0.000022932 -0.000000659 -0.000052110 0.000004889 -0.000000613 0.000012103 0.000052155 0.000067377 -0.000017513 -0.000001089 0.000021748 -0.000016580 0.000004841 0.000006516 0.000015232 0.000013296 0.000456507 0.000295030 -0.000008436 -0.000083416 -0.000018395 -0.000009974 0.000008105 0.000022740 0.000026249 0.000020584 -0.000019619 -0.000003976 -0.000023868 0.000007701 0.000007407 0.000000741 0.000003243 0.000012793 0.000004326 -0.000009534 -0.000011958 0.000002453 0.000022392 -0.000031190 -0.000006871 0.000011070 -0.000004374 0.000012298 0.000010042 -0.000002819 0.000003515 0.000000262 -0.000006327 0.000005311 -0.000006000 -0.000016818 0.000008820 -0.000006233 -0.000007140 -0.000031375 -0.000023304 0.000005499 -0.000004251 -0.000001365 -0.000000550 -0.000023652 -0.000014582 0.000001596 -0.000008693 -0.000010292 140.0951 AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000287951 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5568.inp" -scrdir="/scratch/" chk=000287951-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000111 0.033508 0.012270 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.906097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.1313968677 138 320 138 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385218 0.000000 1.490411 2.353766 0.000000 2.366630 1.495242 1.547199 0.000000 2.498508 3.071422 1.542031 2.587323 0.000000 3.774142 2.476380 2.618998 1.533069 3.004993 0.000000 3.851209 3.710592 2.556293 2.972182 1.547900 2.545941 0.000000 4.220023 3.138266 3.003881 2.572709 2.536812 1.545780 1.546534 0.000000 1.497671 1.466874 2.391684 2.359721 3.228157 3.706402 4.363639 4.243012 0.000000 2.431379 2.500529 3.517195 3.280172 4.628569 4.694691 5.744952 5.529491 1.513174 0.000000 3.602804 2.896231 4.399497 3.703527 5.572153 4.912849 6.463769 5.952711 2.532249 1.354149 0.000000 2.083661 3.308808 1.104256 2.207323 2.202758 3.127288 2.988843 3.637272 3.258595 4.106340 4.959610 0.000000 2.712565 2.122262 2.184443 1.109552 3.521977 2.190154 3.923752 3.524638 2.732132 3.138665 3.338903 2.426411 0.000000 2.603037 2.835530 2.163976 2.918110 1.106688 3.381642 2.174291 2.769018 2.914910 4.414422 5.371866 3.078207 3.938557 0.000000 2.855749 4.035000 2.173119 3.523789 1.105324 4.019202 2.206320 3.510631 3.892586 5.208271 6.289711 2.440840 4.323702 1.779168 0.000000 4.302392 3.407081 3.005664 2.144519 3.495854 1.109045 2.854058 2.180538 4.494890 5.353539 5.543800 3.125545 2.408852 4.129763 4.349089 0.000000 4.458232 2.633006 3.529461 2.157127 3.971047 1.105987 3.512694 2.200698 4.044726 4.849477 4.778737 4.098866 2.565730 4.147401 5.031645 1.778117 0.000000 4.658803 4.549726 3.510188 4.011629 2.184717 3.510172 1.106320 2.193678 5.141787 6.594826 7.363856 3.951321 5.004980 2.511819 2.525396 3.840148 4.364730 0.000000 4.259502 4.361008 2.827188 3.291034 2.193700 2.795527 1.110362 2.185882 4.986286 6.242390 6.933503 2.841884 4.022868 3.098336 2.554880 2.653579 3.832592 1.779072 0.000000 5.304317 4.130351 4.025543 3.513856 3.505952 2.179757 2.196365 1.106589 5.318384 6.558301 6.875175 4.520147 4.338309 3.773869 4.369679 2.468808 2.559116 2.524331 2.536996 0.000000 4.277286 2.896143 3.361195 2.895070 2.769089 2.179419 2.177942 1.106976 4.001339 5.341641 5.753800 4.221715 3.930367 2.539671 3.780870 3.089258 2.491963 2.529070 3.096307 1.782536 0.000000 2.134695 2.072290 3.050498 3.194564 3.415242 4.337867 4.605495 4.541571 1.108173 2.188581 3.185671 4.011281 3.758777 2.760839 4.001283 5.239885 4.648123 5.185649 5.395905 5.612379 4.065732 0.000000 2.631778 3.458796 3.962924 4.072980 5.063474 5.564564 6.340162 6.340974 2.207353 1.098320 2.144246 4.387544 3.883637 4.887967 5.437904 6.143911 5.835311 7.157901 6.782354 7.402444 6.193177 2.682438 0.000000 4.466713 3.985583 5.344153 4.690962 6.586002 5.897658 7.506912 7.009693 3.531539 2.140405 1.095406 5.786017 4.174497 6.416653 7.245181 6.442612 5.722310 8.426932 7.921479 7.912191 6.838905 4.134219 2.500809 0.000000 3.976050 2.560806 4.455849 3.429867 5.532916 4.368222 6.193638 5.442140 2.774865 2.132051 1.095808 5.103514 3.135391 5.312728 6.392637 5.052113 4.025118 7.086433 6.694725 6.268461 5.205096 3.403944 3.117122 1.877691 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,10,7,8,5,6,3,4,9,1,2/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3/rA:25OOCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3543546 0.7720238 0.6492640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4311 LenP2D= 15280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.94D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.904351906098 -500.961662546790 -0.057310640693 -501.099507216935 -0.137844670144 -501.103569811457 -0.004062594523 -501.108730743442 -0.005160931985 -501.109161043497 -0.000430300055 -501.109195928108 -0.000034884611 -501.109199230032 -0.000003301924 -501.109216336510 -0.000017106478 -501.109216535364 -0.000000198854 -501.109216527388 0.000000007976 -501.109216569197 -0.000000041809 -501.109216572922 -0.000000003724 -501.109216572981 -0.000000000059 -501.109216573018 -0.000000000037 -501.109216573006 0.000000000012 -501.109216573 16 4.985791563284e+02 -2.479081191150e+03 8.242614213808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.12D+02 5.34D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 3.33D+01 1.28D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 9.90D-02 4.27D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 2.19D-05 5.85D-04. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 1.95D-09 4.83D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.92D-13 3.76D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 1.13D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.825 -5.680 96.634 -0.168 1.805 75.947 161.444 -13.009 173.235 2.948 0.226 132.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908S 2018-04-15T00:40:35.000+02:00 -18.76874 -18.76273 -9.99325 -9.95240 -9.95101 -9.90472 -9.90062 -9.89567 -9.89478 -9.89253 -9.89207 -0.97728 -0.89026 -0.75550 -0.70723 -0.67463 -0.66491 -0.58911 -0.55641 -0.54853 -0.50555 -0.49108 -0.45196 -0.43171 -0.42217 -0.41512 -0.39358 -0.39115 -0.37029 -0.35475 -0.35102 -0.34035 -0.32499 -0.31257 -0.30814 -0.28630 -0.28551 -0.27228 -0.26534 -0.23447 -0.21607 -0.20331 -0.03108 0.05079 0.05745 0.09836 0.10050 0.10541 0.11333 0.11463 0.12531 0.13788 0.13907 0.14619 0.15815 0.16282 0.16838 0.17691 0.17960 0.18385 0.18855 0.20656 0.21518 0.21873 0.22455 0.23080 0.23634 0.24292 0.27718 0.28249 0.28621 0.30352 0.30907 0.32146 0.32639 0.34362 0.35310 0.35987 0.37021 0.37311 0.39022 0.39087 0.40267 0.41635 0.43199 0.44656 0.45383 0.47600 0.48576 0.50403 0.52643 0.54579 0.56351 0.57472 0.62742 0.67555 0.71086 0.77070 0.79480 0.85283 0.85941 0.89532 0.91758 0.94417 0.96386 0.97471 0.97668 1.01635 1.03126 1.03577 1.05890 1.08667 1.11314 1.12598 1.12812 1.14541 1.16465 1.17819 1.20072 1.21026 1.24506 1.35524 1.37912 1.40114 1.41641 1.73343 1.84369 22.38054 22.44259 22.54474 22.58279 22.58899 22.64347 22.66668 22.66980 22.68271 41.53793 41.57691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.286775 -0.287967 -0.099849 -0.078383 -0.416736 -0.442018 -0.380077 -0.397159 -0.038235 -0.095545 -0.538522 0.240821 0.232213 0.221992 0.216895 0.200565 0.225139 0.206035 0.190358 0.205413 0.215203 0.220792 0.231663 0.216664 0.237513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.286775 -0.287967 0.140972 0.153830 0.022151 -0.016314 0.016316 0.023456 0.182557 0.136118 -0.084345 0.00000 5.58131155e-01 2.53672016e-01 2.98504905e-01 1.16825011e+02 -5.67980518e+00 9.66340063e+01 -1.67714305e-01 1.80451160e+00 7.59467058e+01 -18.9360 -3.2362 -0.0010 -0.0007 -0.0006 4.5523 40.2902 102.5702 116.1578 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 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 39.9185 102.5225 116.1488 148.6593 214.4135 289.1366 298.6818 339.1461 377.8525 421.3037 465.5925 532.9823 580.5172 633.3057 681.7562 723.0291 767.5329 781.7029 843.6943 851.6108 860.4119 890.8717 912.3496 928.9931 946.6186 961.6878 986.0069 1001.3289 1005.1574 1056.4325 1065.2210 1103.8054 1107.7793 1120.6148 1151.1348 1184.9679 1237.5959 1241.8331 1244.2171 1270.0928 1276.6736 1300.1859 1314.5929 1320.6784 1329.5922 1335.1735 1347.6441 1354.8061 1368.1430 1406.9875 1452.4120 1460.8086 1469.5229 1474.7231 1656.6734 2967.2084 2971.6435 2986.2513 2988.5226 2992.5715 2997.3832 3038.0365 3039.5381 3044.1473 3055.9717 3066.3796 3097.6236 3126.4081 3211.5892 4.1576 2.7658 2.7743 2.6950 2.6753 2.4712 3.3379 1.9031 3.1611 2.8940 2.5271 2.7644 2.3788 3.0977 2.9737 4.4446 2.2154 2.6998 2.8723 3.1336 2.2214 2.8768 2.1413 2.5659 2.3084 1.3947 2.4371 1.6718 1.3999 1.7755 1.5396 1.9386 1.2628 2.2031 2.0206 1.3212 1.2291 1.2925 1.3407 1.2549 1.2686 1.2593 1.3067 1.3551 1.7538 1.4018 1.5101 1.4595 1.4455 1.1939 1.0829 1.0910 1.0840 1.0911 5.0989 1.0647 1.0754 1.0854 1.0679 1.0668 1.0617 1.0931 1.0924 1.0974 1.1026 1.1012 1.0585 1.0944 1.1153 0.0039 0.0171 0.0221 0.0351 0.0725 0.1217 0.1754 0.1290 0.2659 0.3026 0.3228 0.4627 0.4723 0.7320 0.8143 1.3690 0.7689 0.9720 1.2046 1.3390 0.9689 1.3452 1.0501 1.3047 1.2187 0.7600 1.3960 0.9876 0.8333 1.1675 1.0293 1.3916 0.9131 1.6300 1.5776 1.0931 1.1092 1.1743 1.2229 1.1927 1.2182 1.2543 1.3305 1.3926 1.8267 1.4724 1.6159 1.5784 1.5942 1.3925 1.3459 1.3717 1.3792 1.3980 8.2452 5.5228 5.5953 5.7031 5.6197 5.6288 5.6203 5.9444 5.9464 5.9918 6.0667 6.1003 5.9843 6.3025 6.7779 3.2973 1.4510 0.1231 0.9474 1.6913 0.4640 0.9072 1.2667 9.8693 7.1947 1.2532 0.2783 4.7534 6.6939 0.9292 11.1628 1.8076 3.6572 24.3031 20.1766 5.0991 14.2058 27.3231 10.7104 33.5788 55.4281 23.8726 132.1547 47.3394 0.5296 2.7053 24.2655 2.5534 43.9351 3.1933 2.8460 6.0465 0.1213 1.9167 1.9834 0.4317 24.1629 1.1147 8.0001 2.3649 1.0277 1.7063 3.1065 2.2149 24.2528 10.2829 9.2545 15.0188 10.6753 1.9884 41.1066 9.6084 42.5097 69.7383 29.4268 22.3696 61.4091 11.6021 31.1416 24.4463 82.8986 7.4684 10.1192 17.0684 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 0.16 0.00 0.09 0.18 0.04 0.00 0.05 0.07 0.01 0.12 -0.06 0.00 -0.07 0.10 -0.02 0.07 -0.03 -0.04 -0.17 -0.02 -0.01 -0.06 0.06 0.03 0.07 -0.03 -0.06 -0.14 -0.12 -0.09 -0.23 0.12 -0.04 0.02 0.14 0.00 0.18 -0.16 0.04 -0.04 -0.07 -0.01 -0.13 0.19 -0.09 0.03 0.11 0.01 0.15 -0.11 -0.04 -0.27 0.08 -0.10 -0.21 0.01 -0.04 -0.13 -0.12 0.05 -0.02 0.22 0.04 0.06 -0.01 -0.09 -0.22 -0.18 -0.16 -0.39 -0.13 -0.06 -0.14 0.02 -0.07 0.03 0.04 -0.10 -0.03 0.02 -0.05 0.00 -0.02 -0.06 0.02 0.00 0.02 -0.06 -0.05 -0.02 0.08 -0.02 0.06 -0.07 -0.06 0.07 0.03 -0.02 -0.05 0.06 0.04 0.08 0.16 0.05 0.12 -0.20 0.07 -0.07 -0.02 -0.08 -0.10 -0.01 -0.04 0.06 -0.05 0.05 0.02 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