Gaussian 09 GINC-KIMIK2021 CBGUSER 000225167 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7848.inp" -scrdir="/scratch/" chk=000225167.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 000225167 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 5 24 11 25 11 5 6 10 12 7 13 8 14 15 9 16 17 9 18 19 20 21 11 22 23 1.4459 0.9727 1.3821 0.9927 1.2086 1.5468 1.5382 1.5383 1.1203 1.5353 1.1114 1.5333 1.1115 1.1054 1.5331 1.1047 1.1087 1.5349 1.108 1.1065 1.1072 1.1066 1.4936 1.1111 1.1211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 4 4 4 11 11 22 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 25 6 10 12 10 12 12 4 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 3 10 10 111.1434 112.7411 109.6494 109.4209 108.0882 112.0359 109.1777 108.3787 104.0113 110.1729 107.3369 111.8356 111.7929 111.343 111.1323 109.0596 110.5501 109.8061 110.1361 106.0214 110.4553 110.4965 109.4542 110.2751 110.156 105.906 111.5955 109.7155 109.737 109.8482 109.9437 105.8387 111.2382 109.9434 109.761 109.8779 109.9148 105.9701 112.662 111.4379 108.8847 109.3654 109.6979 104.4651 118.9066 109.2851 131.8038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 22 22 23 23 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 5 5 5 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 7 13 3 10 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 11 22 23 11 22 23 11 22 23 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 2 3 2 3 2 3 -169.6376 -49.6322 71.7589 -0.615 -179.9415 175.733 56.8589 -68.7653 -61.016 -179.8902 54.4856 56.8143 -62.0598 172.316 -56.1163 -177.3061 66.5027 -177.8121 60.998 -55.1931 62.1281 -59.0618 -175.2529 170.7563 -65.8775 48.8273 -67.417 55.9493 170.654 53.1079 176.4742 -68.8211 -171.7256 65.9795 -50.2736 -56.5698 -178.8647 64.8823 69.3014 -52.9934 -169.2465 56.2249 -65.7638 178.3495 176.976 54.9872 -60.8994 -66.6328 171.3785 55.4918 55.216 -66.7276 177.0818 177.6407 55.6971 -60.4935 -65.8194 172.237 56.0464 -55.5332 66.4485 -177.3095 66.3791 -171.6393 -55.3973 -177.5387 -55.5571 60.6849 -167.7212 13.0697 67.7671 -111.442 -46.2531 134.5378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4256 LenP2D= 15008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.56D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00374 0.00482 0.00495 0.00590 0.00862 0.01859 0.01909 0.01939 0.03583 0.03735 0.03792 0.04075 0.04405 0.04529 0.04614 0.04775 0.04834 0.04887 0.05353 0.05503 0.05589 0.06085 0.06280 0.07332 0.08031 0.08046 0.08086 0.08382 0.08701 0.09393 0.09554 0.12022 0.13266 0.13385 0.14998 0.15389 0.16829 0.16951 0.17805 0.20394 0.22761 0.24304 0.26249 0.27314 0.27528 0.27762 0.28219 0.29107 0.29202 0.30397 0.31407 0.31792 0.32431 0.32473 0.32573 0.32776 0.32835 0.32946 0.32952 0.33023 0.33099 0.33233 0.34206 0.39525 0.45738 0.49048 0.52392 0.90480 RFO step: Lambda=-2.96005179D-07. 1 2 3 0.00130866 0.00000159 0.00000000 0.00000157 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.79492 1.87152 2.65748 1.88230 2.36574 2.91385 2.93200 2.91467 2.09512 2.91435 2.10944 2.92216 2.08898 2.09982 2.92606 2.09754 2.09444 2.92302 2.09563 2.09182 2.09764 2.09115 2.85873 2.09180 2.09342 1.90141 1.89920 1.91701 1.92718 1.87330 1.96301 1.89393 1.88667 1.85863 1.94574 1.90978 1.94869 1.90288 1.89740 1.95289 1.90369 1.90631 1.92123 1.90787 1.86994 1.94025 1.91724 1.89034 1.92336 1.91918 1.87193 1.94225 1.90484 1.91932 1.90823 1.92209 1.86540 1.93249 1.91086 1.91796 1.90709 1.93067 1.86341 1.97865 1.94944 1.90284 1.89355 1.87941 1.85462 2.11735 1.93944 2.22621 -3.07065 -0.94122 1.15821 -0.02015 3.10209 3.11048 0.98291 -1.11383 -0.99797 -3.12554 1.06090 1.05468 -1.07289 3.11356 -0.97087 -3.10076 1.14397 -3.12475 1.02855 -1.00991 1.07206 -1.05783 -3.09629 2.91038 -1.22710 0.81715 -1.22462 0.92109 2.96534 0.86597 3.01168 -1.22725 -3.07146 1.07823 -0.96113 -0.99492 -3.12841 1.11541 1.10504 -1.02846 -3.06782 0.96857 -1.13889 3.10324 3.08838 0.98092 -1.06014 -1.14536 3.03036 0.98930 0.96907 -1.13472 3.10709 3.09902 0.99523 -1.04615 -1.12422 3.05518 1.01380 -0.95596 1.15008 -3.08655 1.14952 -3.02764 -0.98108 -3.08902 -0.98299 1.06357 2.90446 -0.25799 0.72822 -2.43423 -1.27221 1.84853 0.00002 0.00001 0.00018 0.00005 -0.00003 0.00014 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00008 -0.00002 0.00000 0.00006 0.00000 -0.00004 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00010 0.00003 0.00001 0.00003 0.00005 -0.00001 -0.00009 0.00004 0.00005 0.00004 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00006 0.00014 0.00002 0.00001 0.00013 -0.00011 -0.00003 0.00002 -0.00006 0.00001 -0.00002 -0.00001 0.00003 -0.00011 0.00004 0.00004 -0.00002 0.00003 0.00001 0.00004 -0.00002 0.00005 -0.00002 -0.00001 -0.00015 0.00009 0.00015 -0.00011 -0.00010 -0.00006 0.00011 0.00002 0.00022 -0.00020 0.00006 0.00003 -0.00005 -0.00004 0.00001 -0.00003 -0.00008 0.00010 0.00001 0.00000 0.00004 -0.00005 -0.00011 0.00000 0.00005 0.00007 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00002 0.00004 -0.00015 0.00007 0.00004 0.00003 0.00006 -0.00009 -0.00012 -0.00003 -0.00002 0.00019 0.00005 0.00002 -0.00008 0.00005 0.00011 -0.00004 0.00020 0.00000 -0.00043 -0.00034 -0.00027 -0.00049 -0.00040 -0.00033 -0.00059 -0.00050 -0.00042 0.00025 0.00014 0.00021 0.00033 0.00022 0.00028 0.00027 0.00016 0.00023 0.00115 0.00110 0.00121 0.00121 0.00116 0.00127 0.00132 0.00128 0.00138 0.00004 0.00005 0.00005 0.00020 0.00020 0.00021 0.00012 0.00013 0.00013 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00009 0.00009 0.00007 0.00012 0.00003 0.00005 0.00008 -0.00001 0.00001 0.00020 0.00010 0.00013 -0.00019 -0.00011 -0.00001 -0.00022 -0.00014 -0.00004 -0.00016 -0.00008 0.00002 -0.00116 -0.00137 -0.00107 -0.00129 -0.00127 -0.00149 -0.00001 0.00000 0.00041 0.00009 -0.00009 0.00038 -0.00015 0.00026 -0.00007 0.00004 -0.00004 0.00002 0.00009 -0.00001 -0.00001 -0.00003 0.00000 0.00011 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 -0.00005 -0.00013 0.00037 -0.00022 -0.00004 0.00023 0.00012 -0.00001 -0.00014 -0.00016 0.00014 0.00005 -0.00025 0.00001 0.00003 0.00001 -0.00001 0.00037 0.00016 -0.00024 -0.00014 -0.00015 -0.00013 0.00016 0.00013 -0.00003 -0.00005 -0.00007 -0.00008 0.00006 -0.00005 0.00008 -0.00002 0.00001 -0.00006 0.00006 0.00004 0.00006 -0.00010 0.00001 -0.00033 0.00000 -0.00013 0.00011 0.00025 0.00013 -0.00038 0.00008 0.00030 0.00379 0.00393 0.00381 -0.00050 -0.00004 0.00013 -0.00004 -0.00008 0.00025 0.00008 0.00004 0.00025 0.00009 0.00005 0.00001 0.00006 -0.00007 -0.00026 -0.00021 -0.00033 0.00005 0.00010 -0.00003 -0.00043 -0.00053 -0.00045 -0.00032 -0.00042 -0.00034 -0.00061 -0.00071 -0.00063 -0.00028 -0.00027 -0.00035 -0.00006 -0.00005 -0.00013 -0.00001 0.00000 -0.00008 0.00022 0.00013 0.00011 0.00052 0.00043 0.00041 0.00012 0.00003 0.00001 0.00027 0.00020 0.00013 0.00036 0.00030 0.00023 0.00023 0.00016 0.00010 -0.00034 -0.00027 -0.00028 -0.00026 -0.00019 -0.00020 -0.00021 -0.00014 -0.00015 -0.00182 -0.00133 -0.00168 -0.00119 -0.00202 -0.00153 0.00001 0.00006 0.00054 0.00011 -0.00008 0.00051 -0.00027 0.00023 -0.00005 -0.00001 -0.00003 0.00000 0.00007 0.00002 -0.00012 0.00001 0.00004 0.00010 0.00001 -0.00004 0.00001 -0.00003 0.00005 -0.00007 -0.00015 0.00022 -0.00013 0.00011 0.00012 0.00002 -0.00007 -0.00003 -0.00014 0.00035 -0.00015 -0.00019 0.00004 -0.00002 -0.00004 0.00000 0.00034 0.00008 -0.00014 -0.00013 -0.00015 -0.00009 0.00011 0.00002 -0.00003 -0.00001 0.00000 -0.00010 0.00003 -0.00006 0.00011 -0.00002 0.00005 -0.00008 0.00010 -0.00011 0.00012 -0.00006 0.00004 -0.00026 -0.00009 -0.00024 0.00009 0.00023 0.00032 -0.00032 0.00011 0.00022 0.00385 0.00404 0.00377 -0.00030 -0.00004 -0.00031 -0.00038 -0.00035 -0.00024 -0.00031 -0.00028 -0.00034 -0.00041 -0.00038 0.00025 0.00020 0.00014 0.00007 0.00001 -0.00005 0.00031 0.00026 0.00020 0.00071 0.00057 0.00076 0.00089 0.00074 0.00094 0.00071 0.00057 0.00076 -0.00024 -0.00022 -0.00030 0.00013 0.00015 0.00008 0.00011 0.00013 0.00006 0.00022 0.00013 0.00008 0.00056 0.00046 0.00042 0.00021 0.00012 0.00008 0.00039 0.00023 0.00018 0.00044 0.00028 0.00024 0.00043 0.00027 0.00022 -0.00053 -0.00038 -0.00029 -0.00048 -0.00033 -0.00024 -0.00037 -0.00022 -0.00013 -0.00298 -0.00271 -0.00275 -0.00248 -0.00329 -0.00302 2.79493 1.87158 2.65803 1.88241 2.36566 2.91435 2.93173 2.91490 2.09506 2.91434 2.10941 2.92217 2.08905 2.09985 2.92594 2.09756 2.09448 2.92312 2.09564 2.09178 2.09764 2.09113 2.85878 2.09173 2.09328 1.90163 1.89907 1.91712 1.92731 1.87332 1.96293 1.89390 1.88653 1.85898 1.94559 1.90959 1.94873 1.90286 1.89737 1.95289 1.90403 1.90638 1.92109 1.90774 1.86979 1.94016 1.91735 1.89036 1.92333 1.91917 1.87194 1.94215 1.90487 1.91926 1.90834 1.92207 1.86545 1.93241 1.91096 1.91784 1.90721 1.93061 1.86346 1.97839 1.94936 1.90259 1.89364 1.87964 1.85494 2.11703 1.93955 2.22642 -3.06681 -0.93718 1.16198 -0.02045 3.10204 3.11017 0.98253 -1.11418 -0.99822 -3.12586 1.06062 1.05434 -1.07330 3.11318 -0.97062 -3.10057 1.14410 -3.12468 1.02856 -1.00995 1.07237 -1.05757 -3.09609 2.91109 -1.22653 0.81792 -1.22374 0.92183 2.96628 0.86668 3.01225 -1.22649 -3.07170 1.07801 -0.96143 -0.99479 -3.12826 1.11548 1.10515 -1.02833 -3.06777 0.96879 -1.13877 3.10332 3.08894 0.98138 -1.05972 -1.14515 3.03048 0.98938 0.96946 -1.13449 3.10727 3.09946 0.99551 -1.04591 -1.12379 3.05545 1.01403 -0.95649 1.14969 -3.08684 1.14903 -3.02797 -0.98132 -3.08939 -0.98321 1.06344 2.90148 -0.26070 0.72547 -2.43671 -1.27550 1.84551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000030 0.006915 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.532992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 5 24 11 25 11 5 6 10 12 7 13 8 14 15 9 16 17 9 18 19 20 21 11 22 23 1.479 0.9904 1.4063 0.9961 1.2519 1.5419 1.5515 1.5424 1.1087 1.5422 1.1163 1.5463 1.1054 1.1112 1.5484 1.11 1.1083 1.5468 1.109 1.1069 1.11 1.1066 1.5128 1.1069 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 11 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 4 4 4 11 11 22 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 25 6 10 12 10 12 12 4 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 3 10 10 108.9427 108.8163 109.8366 110.4194 107.3321 112.472 108.5143 108.0984 106.4918 111.4826 109.4222 111.6516 109.0269 108.7131 111.8923 109.0735 109.2234 110.0783 109.313 107.1396 111.168 109.8498 108.3085 110.2004 109.9611 107.254 111.2827 109.1393 109.969 109.3336 110.1275 106.8797 110.7236 109.4844 109.8908 109.2682 110.6193 106.7656 113.3686 111.6948 109.0244 108.4923 107.6824 106.2618 121.3153 111.1216 127.5523 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 24 24 24 25 25 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 22 22 23 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 5 5 5 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 4 7 13 3 10 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 11 22 23 11 22 23 11 22 23 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 2 3 2 3 2 -175.9356 -53.9278 66.3605 -1.1545 177.7364 178.2173 56.3166 -63.8178 -57.1797 -179.0804 60.7852 60.4288 -61.4719 178.3937 -55.627 -177.6607 65.5444 -179.0347 58.9315 -57.8634 61.4245 -60.6092 -177.4041 166.7523 -70.3076 46.8195 -70.1658 52.7743 169.9014 49.6166 172.5566 -70.3163 -175.9816 61.7779 -55.069 -57.0045 -179.245 63.9081 63.3139 -58.9265 -175.7734 55.4951 -65.2538 177.8024 176.9513 56.2024 -60.7414 -65.6244 173.6267 56.6829 55.5235 -65.0146 178.023 177.5605 57.0224 -59.9399 -64.4128 175.0491 58.0867 -54.7722 65.8944 -176.8463 65.8624 -173.4709 -56.2117 -176.9879 -56.3212 60.938 166.4134 -14.7817 41.7239 -139.4712 -72.8922 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809554 0.000000 4.865235 2.232922 0.000000 2.359275 3.715010 2.949267 0.000000 1.445927 4.836984 4.464306 1.546770 0.000000 3.734656 4.411966 3.114043 1.538179 2.521621 0.000000 2.445199 6.189656 5.415119 2.552692 1.535310 2.969126 0.000000 4.220751 5.856020 4.357632 2.533303 2.943170 1.533311 2.532062 0.000000 3.790461 6.621944 5.494277 2.975888 2.520486 2.537608 1.533122 1.534921 0.000000 2.810770 2.346178 2.469414 1.538268 2.518146 2.551029 3.896669 3.908082 4.390884 0.000000 4.102233 1.382126 1.208608 2.523376 3.860441 3.108666 5.068156 4.511840 5.373762 1.493564 0.000000 2.550561 3.919578 2.881026 1.120322 2.173400 2.180205 2.796857 2.792280 3.354893 2.169821 2.712291 0.000000 2.069719 5.022010 4.927610 2.214548 1.111427 2.866047 2.198755 3.427275 2.865743 2.745079 4.192568 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13228 0.85953 0.93895 0.91257 1.15585 1.01470 1.29485 0.39923 0.25557 0.49741 1.13231 0.85942 0.95019 0.87850 0.99052 1.22718 1.24773 0.19505 0.44929 0.49170 1.13244 0.85925 0.97296 0.83132 1.30608 1.07065 1.03879 0.44275 0.24193 0.31695 1.17432 0.81409 0.72420 0.55152 0.84668 0.87131 0.90558 0.00297 -0.00776 0.12051 1.17445 0.81404 0.74367 0.54942 0.90247 0.74293 0.89855 0.07679 0.04049 0.16013 1.17426 0.81422 0.71955 0.63860 0.89863 0.87422 0.90081 0.13233 0.13538 0.18909 1.17428 0.81418 0.72422 0.62661 0.88050 0.88142 0.91042 0.12268 0.13423 0.19647 1.17428 0.81425 0.72251 0.62424 0.85943 0.89752 0.90754 0.06051 0.15822 0.19587 1.17428 0.81427 0.72340 0.61499 0.89817 0.85718 0.90913 0.14390 0.06958 0.18975 1.17419 0.81414 0.72214 0.67271 0.85953 0.93311 0.91148 0.08383 0.22024 0.19190 1.17463 0.81388 0.81148 0.21496 0.86849 0.82506 0.76044 0.08886 0.11255 0.15971 0.50759 0.25380 0.51845 0.28106 0.50941 0.22805 0.51540 0.29265 0.51633 0.29553 0.51030 0.26997 0.51351 0.28539 0.51525 0.28169 0.51443 0.28881 0.51521 0.28114 0.50442 0.24943 0.49452 0.19871 0.49692 0.16555 0.47419 0.15554 -2.0198 0.7069 -1.2533 2.4800 -57.6483 -69.2276 -66.8335 -2.3547 -0.1874 0.9429 6.9215 -4.6578 -2.2636 -2.3547 -0.1874 0.9429 55.7436 18.6551 8.2835 -19.7862 13.4972 7.2588 1.4170 2.5846 -0.2879 8.2653 -1520.5331 -632.4692 -155.0194 -74.4216 20.6072 -86.4349 11.0648 0.1348 6.8998 -427.5827 -348.1744 -145.4571 24.7687 -2.1110 -12.4135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.066813 0.000000 4.722908 2.318386 0.000000 2.420710 3.776233 2.934323 0.000000 1.479007 4.941139 4.410318 1.541942 0.000000 3.804007 4.323452 3.339594 1.551545 2.531511 0.000000 2.497301 6.282847 5.340913 2.551621 1.542209 2.969919 0.000000 4.317526 5.815292 4.506090 2.566636 2.973602 1.546342 2.546601 0.000000 3.863812 6.634403 5.583083 3.002549 2.549622 2.553451 1.548405 1.546797 0.000000 2.850969 2.408174 2.482791 1.542378 2.532986 2.572089 3.912149 3.945280 4.431916 0.000000 4.142611 1.406280 1.251895 2.553109 3.886861 3.180516 5.091353 4.582410 5.442711 1.512773 0.000000 2.627459 4.069819 2.671651 1.108688 2.150663 2.174612 2.772252 2.805745 3.358113 2.161146 2.706839 0.000000 2.128732 5.073453 4.964514 2.178515 1.116270 2.793021 2.174649 3.362216 2.807231 2.772544 4.236249 3.076836 0.000000 4.593741 3.951549 2.722089 2.179505 3.486792 1.105440 3.968348 2.187887 3.511493 2.801364 2.840553 2.499634 3.801085 0.000000 4.147557 4.434406 3.995802 2.185704 2.810938 1.111179 3.389156 2.182303 2.838392 2.797515 3.560422 3.091989 2.611526 1.783452 0.000000 2.771355 7.119739 6.356735 3.510897 2.184710 3.978343 1.109973 3.512134 2.194661 4.713206 6.009091 3.780826 2.500836 5.020762 4.218986 0.000000 2.693989 6.480795 5.226247 2.807620 2.163489 3.371905 1.108330 2.828018 2.190359 4.211566 5.190776 2.569227 3.082151 4.187618 4.061737 1.786118 0.000000 4.511729 6.035992 4.356756 2.846022 3.395337 2.178402 2.830840 1.108960 2.181321 4.269751 4.698062 2.633012 4.057644 2.491374 3.093158 3.843304 2.661185 0.000000 5.371996 6.396257 5.127385 3.523195 3.973594 2.187611 3.508923 1.106945 2.190044 4.752593 5.254734 3.819253 4.176577 2.532262 2.497249 4.356852 3.843719 1.779887 0.000000 4.209080 6.797063 6.077207 3.422044 2.832021 2.839603 2.185473 2.181262 1.110022 4.635444 5.754777 4.053109 2.632370 3.848056 2.673434 2.508465 3.103019 3.093736 2.496561 0.000000 4.674810 7.668893 6.448326 4.003289 3.507363 3.516787 2.188155 2.196059 1.106590 5.482874 6.430623 4.174620 3.816360 4.357215 3.851727 2.531734 2.515342 2.503789 2.545090 1.779139 0.000000 3.381436 2.527264 3.251376 2.206014 2.888285 2.793631 4.302823 4.242527 4.643130 1.106935 2.139168 3.096694 2.679037 3.087970 2.562372 4.995711 4.835822 4.803419 4.897434 4.581644 5.743498 0.000000 2.367146 2.751542 3.081782 2.172571 2.659788 3.513062 4.122382 4.729357 4.970799 1.107792 2.129254 2.552830 2.957854 3.841287 3.753844 4.761716 4.343296 4.972345 5.638336 5.203087 5.985826 1.771801 0.000000 0.990367 5.984096 5.711852 3.291819 2.029600 4.539352 2.635991 4.854340 4.098245 3.776323 5.115495 3.516352 2.431284 5.423239 4.790139 2.491259 2.897678 5.085983 5.881567 4.358372 4.782306 4.168904 3.253722 0.000000 5.900979 0.996069 2.381674 4.505213 5.780866 4.938378 7.046750 6.379581 7.338813 3.271724 1.968085 4.638658 5.990092 4.378171 5.133999 7.938040 7.151683 6.493246 6.898288 7.565211 8.333659 3.479183 3.618667 6.842723 0.000000 1.8081182 0.6484444 0.5258198 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. 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= 4253 LenP2D= 14965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.70D-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 -537.943445569903 -538.051004247603 -0.107558677701 -538.171446941947 -0.120442694344 -537.423797631017 0.747649310930 -538.161475110619 -0.737677479602 -538.250161910530 -0.088686799911 -538.250585720500 -0.000423809970 -538.250730362395 -0.000144641895 -538.250746367399 -0.000016005004 -538.250783698886 -0.000037331487 -538.250783610771 0.000000088115 -538.250783821735 -0.000000210964 -538.250783854554 -0.000000032819 -538.250783869724 -0.000000015170 -538.250783870020 -0.000000000296 -538.250783870040 -0.000000000020 -538.250783870036 0.000000000005 -538.250783870 17 5.360778748171e+02 -2.573112430638e+03 8.416866929554e+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= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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. -7.94660971e-01 2.78118117e-01 -4.93101793e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016350778 0.014003206 0.010247251 0.017676152 0.022935369 -0.011947895 -0.005837081 -0.059609196 0.037803577 -0.001733688 -0.000679216 -0.006430014 0.001458061 -0.002077182 0.009578734 0.007439809 -0.009785400 0.005499545 -0.001362196 -0.001075882 -0.001464416 -0.001489730 -0.007771147 -0.000495999 -0.009780649 -0.005164014 0.000748981 -0.012063517 0.014353194 0.002143033 0.008006384 0.042295433 -0.027975881 -0.002942213 0.000904200 -0.007326859 -0.001054445 -0.008592027 -0.002795369 -0.003279270 0.002805726 -0.001101732 -0.001591459 0.001864980 -0.003483244 -0.001981078 0.002718790 -0.002526786 0.003554020 -0.000430087 -0.000299077 0.000370354 0.001612602 0.000974162 -0.000525758 -0.000609407 -0.000584109 0.001237087 0.000100925 -0.001813190 -0.000917233 -0.000059796 0.000037870 0.000657004 -0.002969601 0.001501853 0.002050164 -0.010080151 -0.000201669 -0.012055422 0.009287019 -0.001760714 -0.002186077 -0.003978339 0.001671947 0.059609196 0.011929487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.260010554298 -538.260150491043 -0.000139936745 -538.260144984474 0.000005506569 -538.260152051040 -0.000007066566 -538.260312193235 -0.000160142195 -538.260312001813 0.000000191422 -538.260312476496 -0.000000474683 -538.260312512878 -0.000000036382 -538.260312568013 -0.000000055135 -538.260312568277 -0.000000000264 -538.260312568336 -0.000000000059 -538.260312568333 0.000000000003 -538.260312568 12 5.356496598220e+02 -2.558909347541e+03 8.348057671076e+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= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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 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 -18.804851 -18.762233 -18.758609 -10.033102 -9.948838 -9.906268 -9.902654 -9.896544 -9.896284 -9.890979 -9.890051 -1.010660 -0.930174 -0.925228 -0.758131 -0.709815 -0.664379 -0.645640 -0.564714 -0.550855 -0.517939 -0.499240 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22.595428 22.650874 22.665704 22.685044 22.697943 41.460136 41.532344 41.539535 29.116111 29.117173 29.118280 15.957854 15.960055 15.954937 15.957605 15.957258 15.958262 15.958344 15.957560 2.508788 2.854965 2.517950 1.393535 1.428048 1.504496 1.586941 1.582833 1.579331 1.584274 1.099348 1.531479 1.550535 1.134541 1.369936 2.002117 1.077423 1.253329 1.471385 1.448586 1.587201 1.419160 1.982786 1.235419 1.336896 1.497853 1.162455 2.031007 1.817909 1.657863 2.420822 2.182182 2.267846 1.534613 1.500025 1.316928 1.244928 1.019136 1.100698 1.327003 1.123951 1.419869 1.710752 2.020672 1.186881 1.294637 1.590845 1.356623 1.604491 1.444725 1.335546 1.463083 1.234952 1.551837 1.306938 1.465504 1.411493 1.454080 1.350279 1.562623 1.470199 1.971426 1.567269 1.752425 1.572636 1.881951 1.527779 1.568125 2.149454 1.776043 2.278186 2.045117 2.737618 2.432029 2.363746 2.545970 2.745396 1.779726 2.383081 1.947778 2.578012 2.263170 2.587339 2.375173 1.950658 2.278951 2.513845 2.665696 2.622685 2.645457 2.953522 2.809300 3.086981 2.994044 3.028796 2.831644 2.990047 2.919910 2.792269 2.917269 2.860354 2.844275 2.645984 2.678126 2.710701 2.669350 2.716785 2.716351 2.816912 2.728222 2.793095 2.993265 3.097482 4.822273 5.187912 4.854142 57.407769 57.413770 57.412187 57.412214 57.391262 57.373018 57.385178 57.385486 105.854663 105.847399 105.841868 5.356496598220D+02 PT994S 2017-12-10T10:47:48.000+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 O O O C C C C C C C C H H H H H H H H H H H H H H -0.460943 -0.421890 -0.213123 -0.003414 -0.102942 -0.477080 -0.464996 -0.414367 -0.394645 -0.583285 0.169936 0.238612 0.200496 0.262536 0.191949 0.188138 0.219726 0.201101 0.203063 0.196761 0.203645 0.246150 0.306773 0.337533 0.370265 0.00000 -9.90627 -9.90265 -9.89654 -9.89628 -9.89098 -9.89005 -1.01066 -0.93017 -0.92523 -0.75813 -0.70981 -0.66438 -0.64564 -0.56471 -0.55086 -0.51794 -0.49924 -0.45465 -0.44036 -0.42108 -0.41163 -0.40743 -0.39355 -0.37737 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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|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 -18.80485 -18.76223 -18.75861 -10.03310 -9.94884 -9.90627 -9.90265 -9.89654 -9.89628 -9.89098 -9.89005 -1.01066 -0.93017 -0.92523 -0.75813 -0.70981 -0.66438 -0.64564 -0.56471 -0.55086 -0.51794 -0.49924 -0.45465 -0.44036 -0.42108 -0.41163 -0.40743 -0.39355 -0.37737 -0.36394 -0.35066 -0.33937 -0.32838 -0.32570 -0.31302 -0.29700 -0.29259 -0.27884 -0.27176 -0.26908 -0.25926 -0.22833 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13235 0.85945 0.94285 0.92800 1.14851 0.99495 1.29239 0.40210 0.26642 0.50107 1.13238 0.85935 0.95520 0.89130 0.99143 1.23901 1.21006 0.21020 0.47903 0.44975 1.13254 0.85916 0.97650 0.85448 1.30199 1.03095 1.04299 0.45609 0.31771 0.26933 1.17431 0.81410 0.72448 0.55182 0.84422 0.86312 0.91925 -0.00416 -0.01064 0.12843 1.17447 0.81404 0.74065 0.55735 0.90068 0.73059 0.89989 0.08209 0.02983 0.15584 1.17429 0.81422 0.72106 0.63836 0.89291 0.86840 0.89827 0.13432 0.12898 0.18602 1.17430 0.81419 0.72403 0.62690 0.87666 0.87421 0.91021 0.11716 0.13059 0.19738 1.17430 0.81426 0.72256 0.63004 0.85170 0.89442 0.90897 0.06044 0.15346 0.19512 1.17430 0.81428 0.72326 0.62311 0.89478 0.85153 0.90663 0.14447 0.07358 0.18671 1.17421 0.81414 0.72419 0.67213 0.85138 0.93066 0.91775 0.07534 0.20806 0.18985 1.17473 0.81391 0.81099 0.25081 0.85161 0.76255 0.79278 0.09599 0.15631 0.11857 0.51085 0.24565 0.51607 0.30686 0.51385 0.24819 0.51300 0.29903 0.51409 0.30217 0.51049 0.27180 0.51281 0.28484 0.51462 0.28333 0.51322 0.29351 0.51455 0.28013 0.50663 0.25431 0.49937 0.19599 0.48918 0.17431 0.47397 0.15295 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 O C C C C C C C C H H H H H H H H H H H H H H -0.468104 -0.417713 -0.241746 -0.004921 -0.085433 -0.456821 -0.445618 -0.405282 -0.392658 -0.557705 0.171763 0.243495 0.177071 0.237958 0.187974 0.183745 0.217709 0.202353 0.202051 0.193270 0.205314 0.239060 0.304644 0.336509 0.373084 0.00000 -8.13837565e-01 9.36060543e-02 -7.07025891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0686 0.2379 -1.7971 2.7505 -57.4305 -66.8107 -70.2426 -3.0792 -0.8168 0.7145 7.3974 -1.9828 -5.4146 -3.0792 -0.8168 0.7145 53.1170 12.2426 1.5000 -12.4647 7.4393 2.7624 -7.1726 1.5731 -2.7869 9.8367 -1544.8089 -613.2907 -198.5057 -100.5936 7.3818 -92.3183 1.8192 -9.9657 5.9095 -402.0771 -384.2416 -151.2393 23.7901 0.3436 -9.5818 0 -538.2603126 8.717E-9 5.335E-5 5.4997856,-1.4741323,-4.0256533,-2.289331,-0.6072584,0.5312121 C01 [X(C8H14O3)] -0.8138376 0.0936061 -0.7070259 @ -0.000051555 0.000032589 -0.000131225 0.000131084 0.000022354 -0.000124214 0.000055085 0.000009000 -0.000049989 -0.000002892 -0.000053245 0.000049047 -0.000055475 -0.000032253 0.000003220 0.000038278 0.000097702 0.000016945 -0.000003037 0.000059636 0.000001650 0.000024650 -0.000044359 0.000072052 -0.000013788 0.000025684 -0.000052134 0.000099869 0.000059447 -0.000055126 -0.000248243 -0.000022654 0.000145083 0.000025342 -0.000017797 -0.000033454 0.000006813 0.000008074 0.000009323 0.000004823 -0.000057988 0.000007405 -0.000005748 -0.000029420 0.000014986 -0.000009428 -0.000020862 0.000010804 -0.000007316 0.000003148 0.000002771 0.000009845 0.000003923 0.000009587 0.000003669 0.000013282 0.000024227 -0.000005714 -0.000008585 0.000016723 0.000014843 -0.000002835 0.000020481 -0.000004324 -0.000004955 -0.000003040 -0.000023711 -0.000044912 -0.000028870 -0.000014029 0.000021162 0.000057370 0.000030961 -0.000016134 0.000016378 144.0838 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225167 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15354.inp" -scrdir="/scratch/" chk=000225167-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 000225167 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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| 0.000359 0.000088 0.078057 0.018390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.590572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.1936133631 138 320 138 43 43 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 0 144.0838 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.066813 0.000000 4.722907 2.318386 0.000000 2.420710 3.776233 2.934322 0.000000 1.479007 4.941139 4.410317 1.541942 0.000000 3.804007 4.323453 3.339593 1.551546 2.531511 0.000000 2.497301 6.282848 5.340913 2.551622 1.542209 2.969920 0.000000 4.317525 5.815293 4.506090 2.566637 2.973601 1.546342 2.546601 0.000000 3.863812 6.634404 5.583083 3.002550 2.549623 2.553452 1.548405 1.546797 0.000000 2.850969 2.408175 2.482790 1.542378 2.532986 2.572088 3.912149 3.945279 4.431916 0.000000 4.142610 1.406280 1.251896 2.553109 3.886860 3.180516 5.091354 4.582411 5.442712 1.512772 0.000000 2.627459 4.069819 2.671651 1.108688 2.150662 2.174612 2.772252 2.805745 3.358113 2.161146 2.706839 0.000000 2.128732 5.073453 4.964514 2.178514 1.116270 2.793021 2.174649 3.362216 2.807232 2.772543 4.236249 3.076836 0.000000 4.593741 3.951549 2.722088 2.179505 3.486791 1.105440 3.968348 2.187888 3.511493 2.801363 2.840553 2.499634 3.801086 0.000000 4.147556 4.434406 3.995801 2.185704 2.810937 1.111179 3.389156 2.182304 2.838392 2.797514 3.560422 3.091989 2.611526 1.783452 0.000000 2.771355 7.119739 6.356735 3.510897 2.184711 3.978343 1.109972 3.512134 2.194662 4.713206 6.009091 3.780825 2.500835 5.020762 4.218986 0.000000 2.693989 6.480796 5.226247 2.807621 2.163490 3.371906 1.108331 2.828018 2.190359 4.211567 5.190777 2.569227 3.082151 4.187618 4.061737 1.786118 0.000000 4.511729 6.035992 4.356755 2.846022 3.395337 2.178402 2.830841 1.108960 2.181321 4.269751 4.698063 2.633012 4.057644 2.491374 3.093158 3.843305 2.661186 0.000000 5.371995 6.396258 5.127385 3.523195 3.973593 2.187611 3.508923 1.106945 2.190044 4.752593 5.254734 3.819253 4.176577 2.532263 2.497249 4.356852 3.843720 1.779886 0.000000 4.209080 6.797063 6.077207 3.422044 2.832021 2.839603 2.185473 2.181262 1.110022 4.635444 5.754777 4.053108 2.632371 3.848056 2.673435 2.508465 3.103020 3.093736 2.496560 0.000000 4.674810 7.668894 6.448326 4.003289 3.507363 3.516787 2.188155 2.196059 1.106590 5.482874 6.430624 4.174620 3.816361 4.357215 3.851728 2.531734 2.515342 2.503790 2.545090 1.779139 0.000000 3.381435 2.527264 3.251376 2.206013 2.888284 2.793630 4.302823 4.242526 4.643130 1.106935 2.139167 3.096693 2.679036 3.087969 2.562371 4.995710 4.835822 4.803418 4.897434 4.581644 5.743498 0.000000 2.367146 2.751542 3.081782 2.172571 2.659788 3.513063 4.122382 4.729358 4.970800 1.107793 2.129254 2.552830 2.957854 3.841287 3.753844 4.761716 4.343296 4.972345 5.638336 5.203088 5.985826 1.771801 0.000000 0.990367 5.984097 5.711852 3.291819 2.029600 4.539352 2.635990 4.854339 4.098245 3.776323 5.115494 3.516351 2.431283 5.423239 4.790139 2.491259 2.897678 5.085983 5.881567 4.358371 4.782306 4.168903 3.253722 0.000000 5.900979 0.996069 2.381675 4.505213 5.780866 4.938378 7.046751 6.379582 7.338814 3.271724 1.968086 4.638659 5.990092 4.378171 5.133999 7.938040 7.151684 6.493246 6.898288 7.565212 8.333659 3.479184 3.618668 6.842723 0.000000 C8H14O3 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 0 144.0838 AuxInfo=1/0/N:8,9,6,7,10,4,5,11,1,2,3/CRV:8.3,11.1/rA:25OOO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8081186 0.6484444 0.5258197 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= 4253 LenP2D= 14965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.70D-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 -537.956608199607 -538.056967280167 -0.100359080560 -538.136505320662 -0.079538040495 -537.400694673482 0.735810647181 -538.184679659070 -0.783984985589 -538.256513960268 -0.071834301198 -538.259934723277 -0.003420763009 -538.260363082901 -0.000428359624 -538.260396362174 -0.000033279274 -538.260398744545 -0.000002382371 -538.260374826782 0.000023917764 -538.260374888064 -0.000000061283 -538.260374887675 0.000000000389 -538.260374968430 -0.000000080754 -538.260374972398 -0.000000003968 -538.260374972499 -0.000000000101 -538.260374972518 -0.000000000019 -538.260374973 17 5.356494195574e+02 -2.558909064207e+03 8.348056563139e+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=47348519. 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= 5.24D-15 1.28D-09 XBig12= 8.76D+01 2.56D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 1.39D+01 7.24D-01. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 5.27D-02 3.46D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 2.83D-05 4.34D-04. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.74D-09 5.47D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.32D-13 5.39D-08. 1 vectors produced by pass 6 Test12= 5.24D-15 1.28D-09 XBig12= 1.40D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.099 -1.657 90.915 -1.721 -3.562 77.377 150.251 -1.264 146.656 -4.585 -16.557 149.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.700S 2017-12-10T10:51:50.000+01:00 -18.80485 -18.76223 -18.75861 -10.03310 -9.94884 -9.90627 -9.90266 -9.89655 -9.89629 -9.89099 -9.89006 -1.01066 -0.93017 -0.92523 -0.75814 -0.70982 -0.66438 -0.64564 -0.56471 -0.55086 -0.51794 -0.49924 -0.45466 -0.44036 -0.42109 -0.41163 -0.40743 -0.39355 -0.37737 -0.36394 -0.35067 -0.33937 -0.32839 -0.32570 -0.31302 -0.29700 -0.29259 -0.27884 -0.27176 -0.26908 -0.25926 -0.22833 -0.21815 -0.04547 0.03941 0.04411 0.08101 0.09748 0.10463 0.10931 0.12254 0.12804 0.13090 0.14730 0.15871 0.16439 0.16607 0.17709 0.18059 0.18630 0.19231 0.19506 0.20990 0.21193 0.21961 0.22891 0.25567 0.26183 0.26474 0.28799 0.30569 0.30844 0.32149 0.34231 0.34669 0.35549 0.36354 0.37356 0.38944 0.40934 0.42153 0.44098 0.44991 0.46215 0.47387 0.48646 0.50205 0.50830 0.51600 0.53612 0.57836 0.60954 0.61720 0.66582 0.70556 0.73366 0.73551 0.77292 0.79216 0.81055 0.81766 0.85090 0.87468 0.89623 0.92115 0.94018 0.96186 0.96955 1.00667 1.02613 1.03705 1.06423 1.08519 1.11085 1.13477 1.16012 1.18269 1.19419 1.21490 1.26706 1.28633 1.40324 1.43542 1.47652 1.57641 1.71400 1.74169 22.38545 22.47638 22.57909 22.59543 22.65087 22.66570 22.68504 22.69794 41.46014 41.53234 41.53954 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 O C C C C C C C C H H H H H H H H H H H H H H -0.468099 -0.417721 -0.241745 -0.005047 -0.085581 -0.456737 -0.445532 -0.405367 -0.392646 -0.557620 0.171768 0.243515 0.177121 0.237953 0.187993 0.183744 0.217719 0.202382 0.202056 0.193266 0.205306 0.239041 0.304629 0.336517 0.373084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.131582 -0.044637 -0.241745 0.238467 0.091540 -0.030791 -0.044069 -0.000928 0.005926 -0.013950 0.171768 0.00000 -8.10103639e-01 1.58167269e-01 -6.99816633e-01 1.09098783e+02 -1.65719412e+00 9.09148910e+01 -1.72117094e+00 -3.56202573e+00 7.73770749e+01 -15.8603 -1.2040 -0.0009 -0.0006 -0.0003 17.1972 37.9278 67.0563 91.5891 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 37.7598 66.9148 91.5416 139.1530 184.7296 232.1595 279.8857 305.6798 313.6024 357.3945 396.1725 416.6255 440.7581 503.5347 523.2491 556.4961 598.0400 643.4144 785.4432 820.0527 828.5853 870.3301 880.5277 901.2993 927.7417 963.4354 1008.7622 1039.3992 1051.8612 1061.4275 1091.6590 1099.6371 1114.5203 1141.4138 1159.2628 1196.4348 1232.0268 1247.4991 1247.8928 1262.5474 1297.7046 1300.4071 1315.8568 1331.7765 1339.7565 1343.8167 1348.8640 1366.2972 1397.1605 1437.3358 1463.2810 1463.5871 1469.5666 1476.0038 1662.6395 2909.6577 2958.2844 2963.7762 2971.6310 2976.3356 2990.9115 3001.8173 3026.9828 3035.2948 3042.6847 3047.1001 3051.5499 3509.8424 3564.8094 8.9359 3.6328 3.8317 3.8620 2.3117 4.8983 1.0948 3.5059 1.7139 2.3689 3.8936 3.7050 2.9643 1.9284 3.1560 2.0455 3.7904 1.4044 1.9690 1.9623 2.1753 2.9323 2.1307 1.8669 1.8525 2.0402 4.0532 2.1684 1.4709 1.6778 2.1153 1.6179 2.1221 1.7913 1.5077 1.3393 1.3294 1.3086 1.3446 1.3651 1.4472 1.2725 1.2215 1.3756 1.4663 1.4888 1.5163 1.7287 1.6947 1.0915 1.0948 1.0908 1.0827 1.0970 8.0075 1.0828 1.0666 1.0607 1.0644 1.0617 1.0625 1.0808 1.0991 1.0977 1.0982 1.0994 1.0994 1.0638 1.0661 0.0075 0.0096 0.0189 0.0441 0.0465 0.1556 0.0505 0.1930 0.0993 0.1783 0.3601 0.3789 0.3393 0.2881 0.5091 0.3732 0.7987 0.3426 0.7157 0.7775 0.8799 1.3086 0.9733 0.8935 0.9394 1.1157 2.4301 1.3802 0.9589 1.1137 1.4852 1.1527 1.5531 1.3750 1.1938 1.1295 1.1889 1.1999 1.2337 1.2820 1.4359 1.2678 1.2461 1.4375 1.5507 1.5841 1.6254 1.9014 1.9491 1.3286 1.3812 1.3767 1.3776 1.4080 13.0419 5.4011 5.4994 5.4896 5.5378 5.5415 5.5997 5.7378 5.9333 5.9583 5.9902 6.0140 6.0320 7.7213 7.9825 1.0458 0.1429 1.3557 2.2801 2.1657 4.0922 132.4060 0.8233 0.6719 9.5244 22.2871 3.0306 3.8624 28.4241 17.6749 26.3493 7.4754 127.7872 1.5163 4.7757 8.8705 5.2481 14.4777 2.6685 36.5431 23.6690 72.2101 227.0140 6.2569 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