Gaussian 09 GINC-KIMIK2031 CBGUSER 000271970 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11363.inp" -scrdir="/scratch/" chk=000271970.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 000271970 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 5 22 9 11 9 5 6 7 14 8 9 15 16 17 18 19 20 10 21 12 23 13 24 25 26 27 28 29 30 31 1.4304 0.9879 1.366 1.4652 1.2089 1.5607 1.5292 1.5303 1.1201 1.504 1.5526 1.0943 1.0966 1.0992 1.0962 1.0968 1.0969 1.3363 1.0908 1.4892 1.0964 1.5141 1.1052 1.1045 1.098 1.0997 1.1004 1.0965 1.1006 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 9 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 5 5 10 2 2 3 8 8 12 2 2 2 13 13 24 10 10 10 26 26 27 11 11 11 29 29 30 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 22 11 6 7 14 7 14 14 4 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 3 5 5 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.7786 118.1963 109.5333 111.2794 107.1547 110.8154 109.1634 108.7999 110.9749 107.3067 106.5578 112.7163 109.1883 109.9039 111.5885 111.4802 110.9011 107.8244 107.8866 106.9551 112.5151 111.7535 110.8079 107.7031 106.9994 106.7643 123.1536 113.7018 123.1438 123.2918 110.7522 125.9411 123.6006 121.0265 115.3723 109.8266 100.6959 108.4257 113.4025 112.735 110.9923 113.3099 111.0185 110.7713 107.2602 107.0987 107.0848 111.4393 111.1231 111.6157 107.4 107.7692 107.2783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 11 11 9 9 9 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 1 1 4 4 9 9 1 1 4 4 8 8 5 5 21 21 8 8 8 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 2 2 2 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 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 9 9 11 11 11 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 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 8 9 3 5 13 24 25 1 8 9 1 8 9 1 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 10 21 2 3 2 3 2 3 12 23 12 23 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 74.0523 -162.3996 -44.7117 -0.1369 -178.8072 77.4228 -162.724 -46.1598 60.7952 -59.5947 177.9613 -62.0807 177.5294 55.0854 179.0921 58.7022 -63.7417 -175.0862 64.2849 -54.7761 -51.9355 -172.5644 68.3747 67.8735 -52.7554 -171.8164 -58.2565 63.0637 -177.9985 179.6069 -59.0729 59.8649 59.5806 -179.0992 -60.1614 -6.7559 172.9157 115.7177 -64.6107 -122.2412 57.4305 -163.4582 17.9145 76.6159 -102.0113 -47.4997 133.8731 179.9438 0.2306 0.3029 -179.4103 1.2977 122.0727 -119.0889 -178.9742 -58.1993 60.6392 171.0895 -69.1669 50.5408 59.3113 179.0548 -61.2375 -67.888 51.8556 171.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6195 LenP2D= 20732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.23D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00356 0.00362 0.00446 0.00550 0.00590 0.00826 0.00902 0.01278 0.01668 0.01719 0.02252 0.02930 0.03618 0.04344 0.04663 0.05078 0.05135 0.05459 0.05523 0.05576 0.05634 0.05675 0.05688 0.05836 0.05871 0.07172 0.07345 0.07455 0.08432 0.11634 0.13796 0.14383 0.15410 0.15827 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16026 0.16049 0.16058 0.16081 0.16194 0.16505 0.17082 0.17632 0.19040 0.21910 0.22045 0.22378 0.23695 0.25175 0.25984 0.26948 0.29029 0.29927 0.30388 0.31160 0.31665 0.32831 0.33119 0.33198 0.33630 0.33643 0.33705 0.33776 0.33849 0.33926 0.33986 0.34030 0.34049 0.34098 0.34168 0.34247 0.34277 0.34639 0.34833 0.37167 0.41629 0.46461 0.49781 0.58571 0.90253 RFO step: Lambda=-3.23113885D-07. 1 2 3 0.00137576 0.00000131 0.00000000 0.00000084 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.76288 1.88558 2.60530 2.83825 2.37859 2.97195 2.91802 2.91993 2.09455 2.89202 2.92673 2.08933 2.08656 2.08624 2.09107 2.08678 2.08830 2.56128 2.07630 2.85538 2.07639 2.89143 2.08127 2.08609 2.08690 2.09303 2.09336 2.08980 2.08402 2.08557 1.87239 2.04038 1.92221 1.93936 1.85627 1.93548 1.90613 1.90237 1.90146 1.93763 1.87155 1.95139 1.92728 1.87290 1.92199 1.94915 1.92048 1.89122 1.89511 1.88460 1.95788 1.92186 1.92387 1.89141 1.87755 1.88936 2.15868 2.00768 2.11681 2.16897 1.96807 2.14586 2.17878 2.04951 2.05481 1.93331 1.80195 1.88888 1.95917 1.94789 1.92629 1.95206 1.93658 1.93566 1.88826 1.88830 1.85961 1.91048 1.93652 1.93734 1.88652 1.88745 1.90417 2.18233 -1.94454 0.09625 -0.00368 3.11286 1.50234 -2.68027 -0.63829 1.05882 -1.08929 3.10992 -1.09292 3.04216 0.95818 3.12219 0.97408 -1.10989 -3.13268 1.04846 -1.04424 -0.97868 -3.08072 1.10977 1.11808 -0.98397 -3.07666 -1.05882 1.04917 3.13256 3.08025 -1.09494 0.98845 0.98126 3.08925 -1.11054 0.03800 -3.09819 2.16546 -0.97074 -2.00197 1.14502 3.09375 -0.07252 1.02431 -2.14196 -1.10655 2.01036 -3.13393 -0.00700 0.00194 3.12887 -0.01043 2.09984 -2.12010 -3.13732 -1.02705 1.03619 3.05288 -1.14974 0.97066 1.04872 3.12928 -1.03350 -1.12435 0.95621 3.07661 0.00015 0.00006 0.00014 -0.00010 -0.00016 0.00003 0.00004 -0.00001 0.00002 0.00004 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00007 -0.00002 0.00009 -0.00001 -0.00001 0.00001 -0.00007 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00016 0.00001 0.00002 0.00012 0.00000 0.00005 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00009 0.00000 -0.00004 -0.00001 -0.00001 0.00010 -0.00023 0.00004 -0.00006 -0.00012 0.00028 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00006 0.00002 -0.00004 -0.00001 0.00003 -0.00006 0.00000 0.00000 -0.00001 -0.00009 0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00005 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00226 -0.00243 -0.00219 0.00029 0.00032 0.00003 0.00002 0.00000 0.00024 0.00051 0.00028 0.00026 0.00052 0.00029 0.00022 0.00048 0.00025 0.00009 0.00007 0.00006 0.00016 0.00013 0.00013 0.00011 0.00009 0.00009 0.00038 0.00042 0.00034 0.00038 0.00042 0.00034 0.00043 0.00047 0.00038 -0.00008 -0.00007 -0.00016 -0.00015 -0.00017 -0.00016 0.00091 0.00094 0.00084 0.00087 0.00081 0.00084 -0.00001 0.00011 -0.00002 0.00010 0.00014 0.00014 0.00013 0.00003 0.00002 0.00002 -0.00014 -0.00013 -0.00008 -0.00013 -0.00012 -0.00008 -0.00010 -0.00009 -0.00004 0.00035 0.00011 0.00042 -0.00033 -0.00015 -0.00005 0.00014 0.00001 0.00006 0.00026 -0.00033 -0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00006 -0.00004 0.00013 -0.00004 -0.00003 0.00004 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00008 0.00001 -0.00002 -0.00021 0.00001 0.00016 0.00024 -0.00015 -0.00009 -0.00016 -0.00021 0.00019 0.00055 -0.00047 -0.00017 0.00015 0.00006 0.00013 -0.00002 -0.00006 -0.00006 -0.00005 0.00012 -0.00011 -0.00016 -0.00006 0.00001 0.00021 -0.00010 -0.00007 0.00018 -0.00022 -0.00011 0.00032 -0.00002 -0.00007 0.00010 -0.00029 0.00012 0.00001 0.00012 -0.00008 0.00013 0.00010 0.00010 0.00009 -0.00008 -0.00016 -0.00007 -0.00009 0.00025 -0.00002 -0.00002 -0.00001 -0.00012 0.00156 0.00095 0.00157 -0.00021 -0.00070 -0.00116 -0.00110 -0.00089 -0.00106 -0.00085 -0.00062 -0.00099 -0.00077 -0.00054 -0.00103 -0.00081 -0.00058 -0.00072 -0.00077 -0.00077 -0.00062 -0.00066 -0.00067 -0.00097 -0.00102 -0.00102 0.00018 0.00011 0.00020 0.00016 0.00010 0.00018 0.00048 0.00041 0.00049 -0.00158 -0.00147 -0.00204 -0.00193 -0.00244 -0.00233 0.00097 0.00049 0.00100 0.00051 0.00158 0.00109 0.00012 0.00028 0.00000 0.00016 0.00073 0.00077 0.00080 0.00058 0.00061 0.00064 -0.00033 -0.00025 -0.00025 -0.00037 -0.00029 -0.00029 -0.00057 -0.00049 -0.00049 0.00034 0.00008 0.00058 -0.00032 -0.00013 0.00007 0.00014 0.00006 0.00007 0.00018 -0.00034 -0.00003 -0.00004 0.00001 -0.00005 0.00004 -0.00002 0.00006 -0.00005 0.00015 -0.00004 0.00001 0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00006 0.00000 -0.00004 -0.00022 -0.00001 0.00025 0.00024 -0.00020 -0.00010 -0.00017 -0.00012 -0.00003 0.00059 -0.00053 -0.00029 0.00043 0.00003 0.00013 -0.00004 -0.00003 -0.00006 -0.00004 0.00018 -0.00009 -0.00020 -0.00007 0.00003 0.00015 -0.00010 -0.00007 0.00017 -0.00030 -0.00007 0.00036 -0.00005 -0.00009 0.00014 -0.00024 0.00011 0.00002 0.00009 -0.00009 0.00012 0.00008 0.00009 0.00009 -0.00007 -0.00014 -0.00006 -0.00014 0.00025 -0.00003 0.00002 -0.00002 -0.00008 -0.00070 -0.00147 -0.00063 0.00008 -0.00038 -0.00113 -0.00108 -0.00088 -0.00082 -0.00034 -0.00034 -0.00073 -0.00025 -0.00025 -0.00081 -0.00033 -0.00033 -0.00063 -0.00070 -0.00071 -0.00046 -0.00053 -0.00054 -0.00086 -0.00093 -0.00093 0.00056 0.00053 0.00054 0.00055 0.00052 0.00052 0.00090 0.00087 0.00088 -0.00165 -0.00154 -0.00220 -0.00209 -0.00260 -0.00248 0.00188 0.00142 0.00183 0.00138 0.00239 0.00193 0.00011 0.00038 -0.00002 0.00026 0.00088 0.00090 0.00094 0.00060 0.00063 0.00066 -0.00047 -0.00038 -0.00033 -0.00051 -0.00041 -0.00037 -0.00067 -0.00058 -0.00053 2.76322 1.88566 2.60587 2.83793 2.37845 2.97202 2.91816 2.91999 2.09463 2.89220 2.92639 2.08930 2.08653 2.08625 2.09101 2.08682 2.08827 2.56135 2.07625 2.85552 2.07634 2.89144 2.08132 2.08607 2.08690 2.09306 2.09335 2.08978 2.08408 2.08557 1.87235 2.04016 1.92220 1.93961 1.85651 1.93528 1.90603 1.90220 1.90134 1.93760 1.87215 1.95086 1.92699 1.87333 1.92203 1.94928 1.92044 1.89119 1.89505 1.88456 1.95806 1.92177 1.92368 1.89134 1.87758 1.88951 2.15858 2.00761 2.11698 2.16867 1.96800 2.14622 2.17873 2.04942 2.05495 1.93308 1.80206 1.88889 1.95926 1.94780 1.92641 1.95214 1.93667 1.93575 1.88819 1.88816 1.85954 1.91034 1.93677 1.93731 1.88654 1.88743 1.90409 2.18163 -1.94602 0.09563 -0.00360 3.11248 1.50121 -2.68135 -0.63917 1.05800 -1.08963 3.10958 -1.09365 3.04191 0.95793 3.12138 0.97375 -1.11022 -3.13331 1.04776 -1.04494 -0.97914 -3.08125 1.10923 1.11722 -0.98489 -3.07759 -1.05826 1.04970 3.13310 3.08080 -1.09443 0.98897 0.98216 3.09012 -1.10967 0.03635 -3.09973 2.16325 -0.97282 -2.00457 1.14254 3.09564 -0.07109 1.02614 -2.14058 -1.10417 2.01229 -3.13382 -0.00662 0.00192 3.12912 -0.00955 2.10074 -2.11917 -3.13671 -1.02642 1.03686 3.05241 -1.15012 0.97033 1.04822 3.12887 -1.03387 -1.12502 0.95563 3.07608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000033 0.005019 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.120374e-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 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 5 22 9 11 9 5 6 7 14 8 9 15 16 17 18 19 20 10 21 12 23 13 24 25 26 27 28 29 30 31 1.4621 0.9978 1.3787 1.5019 1.2587 1.5727 1.5442 1.5452 1.1084 1.5304 1.5488 1.1056 1.1042 1.104 1.1065 1.1043 1.1051 1.3554 1.0987 1.511 1.0988 1.5301 1.1014 1.1039 1.1043 1.1076 1.1078 1.1059 1.1028 1.1036 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A48 A49 A50 A51 A52 A53 5 9 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 5 5 10 2 2 3 8 8 12 2 2 2 13 13 24 10 10 10 26 26 27 11 11 11 29 29 30 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 22 11 6 7 14 7 14 14 4 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 3 5 5 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 107.28 116.9049 110.1347 111.1172 106.3565 110.8946 109.2134 108.9979 108.9457 111.0182 107.2321 111.8063 110.4247 107.3091 110.122 111.6778 110.0354 108.3589 108.5815 107.9797 112.1781 110.1146 110.2297 108.3696 107.5756 108.2525 123.6831 115.0318 121.2844 124.2727 112.7624 122.9486 124.8349 117.428 117.732 110.7707 103.2442 108.2247 112.2523 111.6056 110.3683 111.8449 110.9581 110.9052 108.1892 108.1917 106.5478 109.4626 110.9546 111.0013 108.0895 108.1429 109.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 11 11 9 9 9 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 1 1 4 4 9 9 1 1 4 4 8 8 5 5 21 21 8 8 8 23 23 23 2 2 2 24 24 24 25 25 1 1 1 2 2 2 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 5 5 5 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 9 9 11 11 11 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 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 8 9 3 5 13 24 25 1 8 9 1 8 9 1 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 10 21 2 3 2 3 2 3 12 23 12 23 26 27 28 26 27 28 29 30 31 29 30 31 29 30 125.0381 -111.414 5.515 -0.2107 178.3535 86.0778 -153.5681 -36.5711 60.6657 -62.4119 178.1852 -62.6197 174.3027 54.8999 178.8881 55.8105 -63.5923 -179.4894 60.0723 -59.8303 -56.0741 -176.5124 63.585 64.0612 -56.3772 -176.2798 -60.6659 60.113 179.4826 176.4855 -62.7357 56.634 56.222 177.0009 -63.6295 2.1775 -177.5132 124.0715 -55.6192 -114.7043 65.605 177.2591 -4.1548 58.6887 -122.7252 -63.4008 115.1853 -179.5611 -0.4013 0.1109 179.2708 -0.5974 120.3117 -121.4729 -179.7549 -58.8458 59.3696 174.9174 -65.8753 55.6149 60.0873 179.2947 -59.2151 -64.4208 54.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583775 0.000000 2.722441 2.267200 0.000000 2.465737 3.071247 3.381112 0.000000 1.430398 2.404010 2.464783 1.560653 0.000000 2.942663 4.439978 4.710214 1.529160 2.523854 0.000000 2.990023 3.680876 3.306025 1.530260 2.551622 2.518553 0.000000 2.363909 2.772379 3.545745 2.551575 1.504009 3.002470 3.896613 0.000000 2.392122 1.365987 1.208895 2.537487 1.552561 3.888252 2.947429 2.502480 0.000000 2.675742 3.989536 4.420664 3.573968 2.499218 3.578893 4.875206 1.336319 3.572337 0.000000 4.805920 1.465235 2.736323 4.389188 3.785253 5.831191 4.688132 4.173207 2.429861 5.309763 0.000000 4.158670 4.950432 5.713128 4.846170 3.891736 4.699932 6.247635 2.491173 4.821867 1.489175 6.162046 0.000000 5.417186 2.438076 3.153181 4.612098 4.434305 6.125699 4.473076 5.162400 3.101231 6.395072 1.514070 7.385970 0.000000 3.400345 2.770766 3.770127 1.120059 2.172865 2.171941 2.168164 2.763576 2.770044 3.960407 4.014662 5.027333 4.195035 0.000000 3.918028 5.173623 5.481147 2.183401 3.493026 1.094310 2.723083 4.032886 4.708714 4.641476 6.487539 5.677906 6.576971 2.575140 0.000000 3.372550 4.589257 5.219190 2.183782 2.813723 1.096590 3.479231 2.700709 4.244497 3.108989 6.029564 3.963947 6.519338 2.477175 1.770500 0.000000 2.569188 4.975965 4.800196 2.178506 2.728440 1.099204 2.845090 3.286889 4.163316 3.543382 6.364298 4.745372 6.707230 3.092568 1.773315 1.764593 0.000000 3.361779 3.233146 2.723357 2.197246 2.814773 3.490008 1.096154 4.208716 2.587759 5.302100 3.961282 6.670469 3.542200 2.530395 3.752677 4.345801 3.844417 0.000000 2.718360 4.364041 3.449901 2.188305 2.841840 2.781222 1.096783 4.247777 3.351325 5.000287 5.365934 6.444110 5.211655 3.098598 3.036355 3.820513 2.668215 1.770778 0.000000 3.996961 4.478202 4.330284 2.176537 3.511139 2.773205 1.096862 4.716528 3.943616 5.700137 5.413672 7.000174 4.998516 2.509182 2.525763 3.748389 3.232982 1.762864 1.760689 0.000000 3.343251 2.476039 3.932523 2.883558 2.184243 3.464137 4.271997 1.090826 2.768568 2.137666 3.798650 2.776163 4.837396 2.647373 4.354591 3.029745 4.016051 4.467672 4.847579 4.974081 0.000000 0.987910 3.797312 2.372796 2.776757 2.006146 3.438336 2.765981 3.226248 2.461154 3.643237 4.834303 5.120587 5.236463 3.747545 4.263546 4.082815 3.027875 2.977019 2.275084 3.802046 4.111181 0.000000 2.313258 4.603588 4.503040 3.836220 2.742651 3.694570 4.932297 2.120893 3.880816 1.096394 5.901549 2.195213 6.905381 4.479713 4.758577 3.419441 3.325962 5.425210 4.812796 5.796170 3.110029 3.237686 0.000000 5.521409 1.992321 3.746910 4.938149 4.375631 6.282337 5.450092 4.428790 3.238547 5.535276 1.105150 6.151311 2.200675 4.375704 6.925499 6.311681 6.915540 4.819143 6.215474 6.097699 3.808820 5.695281 6.280625 0.000000 4.843444 2.095215 2.547977 4.968097 4.084891 6.385640 5.206674 4.471179 2.617300 5.433555 1.104518 6.284895 2.192023 4.794695 7.135969 6.604027 6.763944 4.457479 5.704735 6.050424 4.273762 4.798045 5.906764 1.820961 0.000000 4.757292 4.766823 5.947067 4.993505 4.168251 4.965727 6.462150 2.665341 4.943276 2.171928 5.899967 1.097994 7.149132 4.926597 5.871036 4.143149 5.239064 6.815115 6.830835 7.148862 2.492088 5.699575 3.118393 5.704706 6.136522 0.000000 4.666648 5.857451 6.557110 5.266958 4.527911 4.794356 6.680699 3.222823 5.658701 2.145131 7.138912 1.099657 8.290642 5.500358 5.682516 3.951954 4.756334 7.245955 6.815698 7.340149 3.556530 5.647684 2.549857 7.138851 7.313807 1.769561 0.000000 4.603402 5.401207 5.983843 5.668831 4.513245 5.636009 6.985124 3.204659 5.238888 2.142624 6.468894 1.100409 7.794335 5.900196 6.655268 4.985600 5.577053 7.318878 7.106636 7.821361 3.525444 5.503822 2.561120 6.454215 6.416003 1.768328 1.769506 0.000000 6.453625 3.396788 4.043413 5.703570 5.503215 7.213265 5.512885 6.163356 4.118811 7.370765 2.169871 8.288991 1.096496 5.244585 7.637564 7.589252 7.803057 4.539433 6.231671 5.979201 5.777256 6.238432 7.900939 2.560103 2.603906 7.996107 9.230610 8.634810 0.000000 5.048721 2.782830 2.641537 4.458803 4.293944 5.982005 4.011985 5.287938 2.938107 6.469919 2.169021 7.616495 1.100565 4.282460 6.418887 6.534269 6.429611 2.972041 4.593483 4.584812 5.183073 4.682085 6.815162 3.112168 2.502783 7.532241 8.488625 8.010652 1.770675 0.000000 5.584938 2.643299 3.716060 4.287119 4.458032 5.738069 4.163736 5.169800 3.403892 6.477865 2.172752 7.449732 1.097400 3.679905 6.044867 6.122198 6.452420 3.328143 5.058275 4.486038 4.744194 5.473011 7.051999 2.574978 3.103973 7.143241 8.272837 7.994894 1.772298 1.770020 0.000000 0.9811303 0.5567646 0.4375422 -9.96032 -9.90656 -9.89449 -9.88753 -9.88450 -9.88199 -9.87901 -9.86935 -1.03484 -0.95643 -0.93709 -0.74435 -0.71024 -0.70789 -0.65607 -0.62005 -0.60524 -0.57917 -0.51907 -0.50552 -0.49232 -0.48065 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13226 0.85949 0.93620 0.93046 1.18884 1.19023 1.08777 0.43552 0.39478 0.32750 1.13232 0.85933 0.94657 0.88148 1.06178 1.18523 1.20087 0.23885 0.36550 0.38218 1.13244 0.85921 0.97088 0.83907 1.23046 1.09614 1.08912 0.35701 0.37048 0.26831 1.17434 0.81412 0.72675 0.55030 0.88348 0.85688 0.87263 0.04135 0.05089 0.10794 1.17441 0.81376 0.74318 0.55250 0.84327 0.89948 0.79659 0.02028 0.04154 -0.06015 1.17421 0.81427 0.72474 0.69216 0.87137 0.92566 0.92899 0.13294 0.23014 0.22951 1.17420 0.81426 0.72316 0.70188 0.91511 0.88976 0.92294 0.20592 0.17157 0.23964 1.17436 0.81398 0.75290 0.46558 0.88851 0.85961 0.87770 0.09251 0.13808 0.21084 1.17457 0.81374 0.80411 0.26331 0.91473 0.75460 0.79947 0.06391 0.14071 0.12090 1.17442 0.81412 0.75552 0.49101 0.86885 0.86561 0.86149 0.10510 0.05716 0.15688 1.17442 0.81419 0.75303 0.59326 0.68521 0.92044 0.98225 0.03403 0.12532 0.17337 1.17419 0.81433 0.72693 0.70633 0.92058 0.89542 0.92373 0.21362 0.16100 0.22407 1.17419 0.81438 0.72783 0.66987 0.90846 0.89515 0.93289 0.18397 0.16457 0.21349 0.51076 0.27185 0.51519 0.27472 0.51370 0.25113 0.50943 0.25439 0.51660 0.24549 0.51377 0.27393 0.51346 0.25899 0.51651 0.21037 0.48072 0.16143 0.51186 0.21656 0.51514 0.26457 0.51127 0.25792 0.51407 0.26158 0.51050 0.26738 0.50970 0.26504 0.51056 0.26414 0.50899 0.23559 0.51057 0.26104 1.5426 0.3645 -2.0256 2.5721 -73.3946 -74.9449 -82.6941 1.4045 -2.9601 0.0322 3.6166 2.0663 -5.6829 1.4045 -2.9601 0.0322 26.5235 -5.5715 25.6827 -0.3383 19.2262 2.8330 -4.2192 -4.3199 11.7083 0.9448 -2045.9314 -1156.2841 -454.7090 101.9303 -18.2021 92.9612 -80.5448 -1.1380 -78.2301 -538.3123 -454.6258 -249.3191 -19.3289 -2.6066 34.2445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665975 0.000000 2.689521 2.332264 0.000000 2.470632 2.960255 3.565312 0.000000 1.462051 2.439600 2.470523 1.572691 0.000000 2.949679 4.399616 4.855063 1.544152 2.555320 0.000000 2.989597 3.459240 3.616451 1.545160 2.571355 2.544372 0.000000 2.466723 2.920028 3.434075 2.569744 1.530391 3.058798 3.930766 0.000000 2.424428 1.378665 1.258694 2.563597 1.548759 3.925455 2.984365 2.480151 0.000000 2.816845 4.140265 4.183306 3.669446 2.545562 3.757011 4.987207 1.355372 3.517899 0.000000 4.879891 1.501937 2.783253 4.370996 3.836666 5.859393 4.559865 4.291369 2.455714 5.395983 0.000000 4.322229 5.173393 5.485513 4.950076 3.965663 4.878724 6.369241 2.541616 4.803906 1.511000 6.317527 0.000000 5.490686 2.495374 3.356892 4.746570 4.576271 6.285685 4.445366 5.381157 3.230792 6.565215 1.530080 7.628487 0.000000 3.398754 2.628168 3.955223 1.108390 2.164181 2.177020 2.175108 2.733217 2.783291 3.995292 4.001467 5.073234 4.415221 0.000000 3.950037 5.048431 5.686334 2.186658 3.521963 1.105627 2.759947 4.063429 4.741027 4.815079 6.447460 5.844180 6.690623 2.542322 0.000000 3.342551 4.621845 5.277990 2.205262 2.817495 1.104161 3.515539 2.720743 4.260759 3.231972 6.120247 4.099952 6.763978 2.515234 1.791815 0.000000 2.594310 4.972685 4.917058 2.184329 2.790472 1.103993 2.818768 3.429268 4.212653 3.839600 6.401427 5.049462 6.804916 3.093345 1.794188 1.786204 0.000000 3.408792 2.948090 3.135588 2.214229 2.850893 3.521371 1.106546 4.238699 2.646677 5.389616 3.768173 6.766017 3.432582 2.520657 3.774385 4.385261 3.847122 0.000000 2.649919 4.139622 3.658271 2.186440 2.814102 2.813292 1.104274 4.259991 3.327717 5.097125 5.199307 6.556343 5.089178 3.093313 3.131141 3.838890 2.637591 1.792773 0.000000 3.982819 4.258983 4.684282 2.188513 3.534019 2.766115 1.105078 4.747515 4.003623 5.817054 5.302672 7.123642 5.016844 2.538415 2.520298 3.775299 3.148776 1.784415 1.790261 0.000000 3.452138 2.718855 3.940763 2.852234 2.229857 3.430460 4.265652 1.098733 2.827331 2.142634 4.034961 2.805256 5.192791 2.563781 4.262437 2.974607 4.072390 4.471385 4.828918 4.950706 0.000000 0.997807 3.652241 2.059060 3.145843 1.999972 3.869263 3.358576 3.044056 2.281757 3.368343 4.624006 4.837406 5.182187 3.997196 4.818833 4.309168 3.519584 3.499989 2.936340 4.426223 3.984767 0.000000 2.389100 4.664506 4.154539 3.918753 2.726627 3.897915 5.034177 2.101510 3.748118 1.098777 5.888173 2.244010 6.948786 4.502760 4.990432 3.554479 3.664320 5.493771 4.902305 5.913699 3.095012 2.883827 0.000000 5.650840 2.055907 3.769285 4.914004 4.460055 6.324506 5.293043 4.607422 3.267539 5.703472 1.101360 6.406579 2.197825 4.333445 6.867668 6.441792 6.989384 4.575102 6.043961 5.936243 4.101788 5.502324 6.356424 0.000000 4.878607 2.124030 2.467967 4.920444 4.066791 6.370962 5.116694 4.467877 2.578056 5.372796 1.103913 6.273994 2.191725 4.735220 7.080262 6.606972 6.772066 4.347750 5.571309 5.985182 4.384040 4.442191 5.754051 1.810511 0.000000 4.903575 5.002404 5.763998 5.048842 4.226611 5.074386 6.531378 2.697569 4.934249 2.178186 6.090516 1.104341 7.443297 4.927623 5.942250 4.227011 5.465961 6.862384 6.893157 7.213099 2.502276 5.431998 3.148172 5.997970 6.161274 0.000000 4.784716 6.074536 6.340707 5.387162 4.592184 4.991973 6.821887 3.264764 5.643425 2.169581 7.304252 1.107584 8.555287 5.579371 5.888995 4.107369 5.069231 7.361876 6.942933 7.489144 3.573243 5.414308 2.612248 7.410331 7.308191 1.791630 0.000000 4.809026 5.633671 5.694538 5.780444 4.599550 5.833604 7.115610 3.270415 5.212322 2.169046 6.605979 1.107756 7.987432 5.940506 6.843277 5.132300 5.914674 7.418646 7.234007 7.953501 3.582741 5.140586 2.614549 6.696358 6.385674 1.791798 1.775602 0.000000 6.498338 3.447744 4.171802 5.849744 5.620306 7.388139 5.522591 6.344540 4.207535 7.483998 2.166026 8.473292 1.105873 5.484517 7.783007 7.843721 7.906274 4.482070 6.133614 6.055855 6.109696 6.110791 7.879271 2.535404 2.555313 8.247280 9.445377 8.750127 0.000000 5.058621 2.808540 2.894545 4.600398 4.400525 6.124938 4.032835 5.448850 3.064241 6.570222 2.182722 7.777552 1.102818 4.519463 6.549680 6.734294 6.486871 2.963585 4.483974 4.672372 5.476320 4.637399 6.783166 3.111589 2.515633 7.744405 8.663277 8.122216 1.787883 0.000000 5.757588 2.728068 4.029705 4.532237 4.718810 6.016134 4.181655 5.529650 3.624721 6.812618 2.183930 7.862587 1.103637 4.039558 6.254996 6.519315 6.651842 3.212492 4.989360 4.534016 5.225168 5.616314 7.266267 2.552196 3.108714 7.597794 8.722794 8.352504 1.789150 1.797437 0.000000 0.9572853 0.5368110 0.4254555 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6183 LenP2D= 20601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.24D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.338743216317 -616.368568495307 -0.029825278991 -616.606437685842 -0.237869190535 -616.524677261241 0.081760424601 -616.702931756135 -0.178254494894 -616.715466043822 -0.012534287687 -616.715910139405 -0.000444095583 -616.715959575269 -0.000049435865 -616.715962960299 -0.000003385030 -616.715821522942 0.000141437358 -616.715821522927 0.000000000015 -616.715821780968 -0.000000258041 -616.715821841600 -0.000000060633 -616.715821860144 -0.000000018544 -616.715821861261 -0.000000001116 -616.715821861380 -0.000000000119 -616.715821861398 -0.000000000018 -616.715821861 17 6.143263864286e+02 -3.192145518040e+03 1.085213699975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06916776e-01 1.43418667e-01 -7.96949573e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014127329 -0.010964209 0.015347999 -0.011390426 0.006517316 -0.015168732 0.027858402 -0.026686792 0.056431689 0.004176256 0.003370285 -0.011655401 0.010778990 0.003482034 0.004278228 -0.006372987 0.001615649 -0.001039513 0.004406620 -0.003585764 -0.001524476 0.012870840 -0.006804125 -0.007249131 -0.031981893 0.017873123 -0.044956504 -0.012822966 0.005002435 0.007305843 0.002129796 0.009815367 -0.002640729 -0.004798168 0.009681551 -0.002897300 0.006609153 -0.008584263 0.000981728 -0.002706736 -0.002602724 0.005428812 0.001455171 -0.005322617 -0.005136777 -0.002224415 0.003866880 -0.001819913 -0.000485297 -0.001248031 0.003830616 0.005895317 0.001004163 0.001563320 -0.003465726 -0.002591842 0.004854413 -0.000920863 -0.002743682 -0.004391343 -0.001487840 0.004007277 -0.002912330 0.003847076 0.000687614 0.000830441 0.004261854 -0.003214073 -0.000230184 0.006744641 -0.000529028 0.003303793 0.002676533 0.000436117 -0.000405064 0.003381500 0.000740329 -0.003701578 -0.005663126 -0.000237190 -0.000046367 -0.001729820 0.002952142 0.004176830 0.005175906 0.003082445 0.000064082 -0.000363871 -0.000231439 0.002450324 -0.001726590 0.001211052 -0.005072774 0.056431689 0.010769349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.728125514515 -616.728159633059 -0.000034118544 -616.728155883921 0.000003749138 -616.728160340970 -0.000004457049 -616.728160488288 -0.000000147318 -616.728160503046 -0.000000014758 -616.728160505684 -0.000000002638 -616.728160505871 -0.000000000188 -616.728160505880 -0.000000000009 -616.728160506 9 6.136496552604e+02 -3.167791232718e+03 1.073452034852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818053 -18.774311 -18.751060 -10.035683 -9.971140 -9.966798 -9.903930 -9.902309 -9.896898 -9.894507 -9.888184 -9.876004 -9.869286 -1.021445 -0.948217 -0.920788 -0.739983 -0.708973 -0.703463 -0.653065 -0.614644 -0.600201 -0.578263 -0.519213 -0.497929 -0.493887 -0.480241 -0.435214 -0.426520 -0.416476 -0.406343 -0.393327 -0.380996 -0.367591 -0.363114 -0.359813 -0.352198 -0.341542 -0.338942 -0.329545 -0.322522 -0.310571 -0.302251 -0.298828 -0.288083 -0.281349 -0.275111 -0.267690 -0.248918 -0.217612 -0.208516 -0.056969 -0.007024 0.037312 0.055460 0.087713 0.091660 0.104951 0.114089 0.118746 0.126272 0.132526 0.138081 0.142443 0.147433 0.150020 0.158500 0.161878 0.165006 0.171769 0.177487 0.182714 0.187016 0.191849 0.194385 0.207522 0.213276 0.218922 0.224160 0.235669 0.247684 0.254707 0.256980 0.271059 0.274957 0.280506 0.285399 0.301310 0.303824 0.305265 0.326113 0.332434 0.339325 0.347778 0.358378 0.379490 0.385362 0.399935 0.414759 0.427487 0.441437 0.449436 0.452788 0.476009 0.495403 0.498520 0.514222 0.547763 0.553346 0.579160 0.598159 0.618853 0.640174 0.686820 0.698737 0.745587 0.777385 0.785785 0.803381 0.840555 0.858558 0.876239 0.882242 0.895782 0.914300 0.920738 0.952007 0.960704 0.988353 1.016341 1.042823 1.050852 1.060853 1.068715 1.076083 1.078248 1.088765 1.094704 1.108124 1.142286 1.159132 1.174457 1.195442 1.209547 1.252311 1.279429 1.342779 1.351658 1.365122 1.416527 1.693402 1.748804 1.810167 22.381036 22.476510 22.480768 22.563309 22.604417 22.620649 22.646003 22.666549 22.680029 22.738932 41.507057 41.544383 41.585101 29.115449 29.117056 29.117474 15.955364 15.958962 15.959593 15.959129 15.956782 15.956593 15.954771 15.956949 15.956451 15.956554 2.473750 2.679490 2.645346 1.568064 1.540134 1.439610 1.527780 1.458922 1.467015 1.572003 1.575172 1.575706 1.390511 1.491645 1.383396 1.373791 1.645576 1.400671 1.470568 1.109911 1.283015 1.320323 0.958444 1.234135 1.225693 1.491817 1.220861 1.097565 1.465939 1.445453 1.390828 1.354741 1.647995 1.853163 2.293238 2.208774 2.205495 1.417161 2.256345 1.537215 2.263782 1.578679 1.240675 1.201805 1.120019 1.016708 1.190248 1.249205 1.478486 1.267358 1.088188 1.243527 1.208960 1.266615 1.324473 1.063147 1.079384 1.203257 1.273456 1.179909 1.446613 1.212374 1.578091 1.482874 1.262455 1.401569 1.326230 1.198660 1.624862 1.334975 1.826971 1.483473 1.710745 1.457712 1.872316 1.399833 1.962469 1.557475 1.304488 1.270765 1.749354 1.643668 1.887662 1.949317 2.374822 2.154493 2.612533 1.717839 2.037672 2.188381 2.155415 1.928869 2.845465 2.132594 2.109696 2.106583 2.254559 1.909085 2.818919 2.184246 2.187367 2.131322 2.542738 2.653744 2.705898 2.642909 2.928343 2.954004 2.896466 2.791604 3.014691 2.801996 2.882437 2.913256 2.943404 3.026242 2.756509 2.920793 2.791704 2.650269 2.646000 2.623851 2.555217 2.656685 2.773458 2.814996 2.670403 2.667055 2.670624 2.659852 2.712229 2.893862 2.718195 2.847265 2.814441 2.953858 3.136014 5.092408 5.331089 5.227263 57.404237 57.402617 57.405264 57.413163 57.380978 57.392322 57.396539 57.398931 57.372451 57.399739 105.848532 105.840092 105.843335 6.136496552604D+02 PT1839.200S 2018-03-15T06:02:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.483051 -0.254107 -0.213105 -0.078688 0.175134 -0.723995 -0.758448 -0.274096 0.149961 -0.150167 -0.255509 -0.760187 -0.684816 0.217385 0.210090 0.235163 0.236181 0.237919 0.212294 0.227545 0.273113 0.357848 0.271588 0.220293 0.230806 0.224347 0.222123 0.225260 0.225305 0.255424 0.228391 0.00000 -9.96680 -9.90393 -9.90231 -9.89690 -9.89451 -9.88818 -9.87600 -9.86929 -1.02145 -0.94822 -0.92079 -0.73998 -0.70897 -0.70346 -0.65306 -0.61464 -0.60020 -0.57826 -0.51921 -0.49793 -0.49389 -0.48024 -0.43521 -0.42652 -0.41648 -0.40634 -0.39333 -0.38100 -0.36759 -0.36311 -0.35981 -0.35220 -0.34154 -0.33894 -0.32954 -0.32252 -0.31057 -0.30225 -0.29883 -0.28808 -0.28135 -0.27511 -0.26769 -0.24892 -0.21761 -0.20852 -0.05697 -0.00702 0.03731 0.05546 0.08771 0.09166 0.10495 0.11409 0.11875 0.12627 0.13253 0.13808 0.14244 0.14743 0.15002 0.15850 0.16188 0.16501 0.17177 0.17749 0.18271 0.18702 0.19185 0.19439 0.20752 0.21328 0.21892 0.22416 0.23567 0.24768 0.25471 0.25698 0.27106 0.27496 0.28051 0.28540 0.30131 0.30382 0.30527 0.32611 0.33243 0.33933 0.34778 0.35838 0.37949 0.38536 0.39993 0.41476 0.42749 0.44144 0.44944 0.45279 0.47601 0.49540 0.49852 0.51422 0.54776 0.55335 0.57916 0.59816 0.61885 0.64017 0.68682 0.69874 0.74559 0.77739 0.78579 0.80338 0.84055 0.85856 0.87624 0.88224 0.89578 0.91430 0.92074 0.95201 0.96070 0.98835 1.01634 1.04282 1.05085 1.06085 1.06871 1.07608 1.07825 1.08877 1.09470 1.10812 1.14229 1.15913 1.17446 1.19544 1.20955 1.25231 1.27943 1.34278 1.35166 1.36512 1.41653 1.69340 1.74880 1.81017 22.38104 22.47651 22.48077 22.56331 22.60442 22.62065 22.64600 22.66655 22.68003 22.73893 41.50706 41.54438 41.58510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81805 -18.77431 -18.75106 -10.03568 -9.97114 -9.96680 -9.90393 -9.90231 -9.89690 -9.89451 -9.88818 -9.87600 -9.86929 -1.02145 -0.94822 -0.92079 -0.73998 -0.70897 -0.70346 -0.65306 -0.61464 -0.60020 -0.57826 -0.51921 -0.49793 -0.49389 -0.48024 -0.43521 -0.42652 -0.41648 -0.40634 -0.39333 -0.38100 -0.36759 -0.36311 -0.35981 -0.35220 -0.34154 -0.33894 -0.32954 -0.32252 -0.31057 -0.30225 -0.29883 -0.28808 -0.28135 -0.27511 -0.26769 -0.24892 -0.21761 -0.20852 -0.05697 -0.00702 0.03731 0.05546 0.08771 0.09166 0.10495 0.11409 0.11875 0.12627 0.13253 0.13808 0.14244 0.14743 0.15002 0.15850 0.16188 0.16501 0.17177 0.17749 0.18271 0.18702 0.19185 0.19439 0.20752 0.21328 0.21892 0.22416 0.23567 0.24768 0.25471 0.25698 0.27106 0.27496 0.28051 0.28540 0.30131 0.30382 0.30527 0.32611 0.33243 0.33933 0.34778 0.35838 0.37949 0.38536 0.39993 0.41476 0.42749 0.44144 0.44944 0.45279 0.47601 0.49540 0.49852 0.51422 0.54776 0.55335 0.57916 0.59816 0.61885 0.64017 0.68682 0.69874 0.74559 0.77739 0.78579 0.80338 0.84055 0.85856 0.87624 0.88224 0.89578 0.91430 0.92074 0.95201 0.96070 0.98835 1.01634 1.04282 1.05085 1.06085 1.06871 1.07608 1.07825 1.08877 1.09470 1.10812 1.14229 1.15913 1.17446 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85945 0.93867 0.93686 1.17698 1.27855 0.99059 0.43695 0.49964 0.24656 1.13239 0.85928 0.94996 0.89982 1.04513 1.20192 1.17190 0.24073 0.40209 0.35434 1.13253 0.85916 0.97250 0.86694 1.23537 1.07458 1.06778 0.40544 0.39828 0.25077 1.17437 0.81414 0.72745 0.56015 0.87815 0.85683 0.86540 0.03322 0.05112 0.10051 1.17447 0.81377 0.74055 0.57198 0.83496 0.87586 0.80298 -0.00306 0.05982 -0.03307 1.17424 0.81429 0.72355 0.70372 0.86695 0.91806 0.92445 0.13816 0.22632 0.22854 1.17424 0.81428 0.72281 0.71204 0.90010 0.88274 0.92618 0.19806 0.17499 0.23424 1.17443 0.81398 0.75297 0.47803 0.86240 0.85068 0.88127 0.12604 0.14160 0.17987 1.17465 0.81378 0.80335 0.29255 0.88894 0.73030 0.80955 0.06119 0.17107 0.08559 1.17447 0.81415 0.75626 0.50146 0.84055 0.85345 0.87840 0.11380 0.06366 0.15657 1.17446 0.81418 0.75208 0.61057 0.67682 0.90812 0.98508 0.03626 0.12591 0.17522 1.17422 0.81436 0.72595 0.71393 0.91369 0.88634 0.92170 0.20942 0.16371 0.22160 1.17422 0.81440 0.72773 0.67608 0.89326 0.88989 0.93694 0.16466 0.16050 0.22564 0.51542 0.26599 0.51097 0.28585 0.51109 0.26044 0.50750 0.24890 0.51367 0.26601 0.50771 0.25175 0.51077 0.27687 0.51392 0.22741 0.47120 0.16267 0.51000 0.23043 0.51576 0.25838 0.51030 0.25148 0.51091 0.26709 0.50684 0.26806 0.50679 0.26909 0.50654 0.27247 0.50812 0.24191 0.50820 0.26247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.496568 -0.257554 -0.263359 -0.061337 0.161742 -0.718292 -0.739676 -0.261276 0.169027 -0.152781 -0.258697 -0.744940 -0.663314 0.218584 0.203181 0.228463 0.243599 0.220322 0.240546 0.212362 0.258668 0.366135 0.259575 0.225865 0.238224 0.221994 0.225107 0.224122 0.220987 0.249967 0.229324 0.00000 7.86084621e-01 6.14040662e-01 -6.98588973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9980 1.5607 -1.7756 3.0953 -71.6409 -77.4920 -81.7973 -0.7040 -2.9855 0.7282 5.3359 -0.5152 -4.8206 -0.7040 -2.9855 0.7282 40.0100 3.3784 32.1467 2.4868 22.4385 3.7521 -4.9483 -2.6809 8.4594 -3.6657 -2085.2230 -1165.6878 -486.4989 114.5262 -11.6025 103.2106 -101.7829 0.0917 -108.3560 -545.7150 -473.0864 -262.4682 -31.4941 4.0177 33.2015 0 -616.7281605 9.172E-9 5.912E-5 3.9670818,-0.3830714,-3.5840104,-0.5234292,-2.2196274,0.5414351 C01 [X(C10H18O3)] 0.7860846 0.6140407 -0.698589 @ -0.000167958 -0.000087040 0.000039695 0.000172433 0.000086115 -0.000086650 -0.000005135 0.000055680 -0.000159700 0.000036157 0.000026523 0.000032708 0.000215739 0.000144249 0.000075873 0.000000253 -0.000011051 -0.000016021 0.000006694 -0.000020533 -0.000027003 -0.000029898 0.000033407 -0.000105569 -0.000103131 -0.000211395 0.000189895 -0.000026665 -0.000046674 0.000037490 -0.000057484 0.000040076 -0.000004214 0.000012971 -0.000013529 -0.000018805 -0.000051451 0.000039436 0.000014587 0.000010602 -0.000025353 -0.000028554 -0.000011741 0.000001837 0.000010201 -0.000007662 -0.000021165 -0.000001560 -0.000003649 -0.000005205 0.000003961 -0.000007484 -0.000019850 0.000017193 -0.000007213 0.000013378 0.000034471 0.000005648 0.000022249 0.000005672 0.000021924 -0.000018751 0.000005873 0.000027908 0.000032794 0.000047189 0.000003092 0.000005809 -0.000026120 0.000001053 0.000002683 -0.000011768 -0.000006683 -0.000015635 0.000000229 -0.000012911 0.000014684 -0.000019181 -0.000016344 0.000016880 -0.000021785 -0.000002202 0.000023470 -0.000035963 -0.000009579 -0.000005796 0.000010785 0.000012706 -0.000038054 0.000021007 0.000000011 -0.000019238 0.000016064 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271970 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12051.inp" -scrdir="/scratch/" chk=000271970-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 000271970 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000407 0.000090 0.075477 0.023532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.9613994313 166 384 166 51 51 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665975 0.000000 2.689521 2.332264 0.000000 2.470632 2.960256 3.565313 0.000000 1.462051 2.439600 2.470523 1.572691 0.000000 2.949679 4.399615 4.855063 1.544151 2.555319 0.000000 2.989597 3.459240 3.616452 1.545161 2.571356 2.544372 0.000000 2.466722 2.920028 3.434074 2.569744 1.530391 3.058798 3.930766 0.000000 2.424428 1.378665 1.258694 2.563597 1.548759 3.925455 2.984365 2.480151 0.000000 2.816845 4.140266 4.183306 3.669446 2.545562 3.757011 4.987208 1.355373 3.517900 0.000000 4.879891 1.501936 2.783254 4.370996 3.836665 5.859392 4.559865 4.291368 2.455714 5.395984 0.000000 4.322229 5.173394 5.485513 4.950076 3.965663 4.878724 6.369241 2.541617 4.803906 1.511000 6.317527 0.000000 5.490685 2.495373 3.356892 4.746570 4.576270 6.285684 4.445367 5.381156 3.230792 6.565215 1.530079 7.628487 0.000000 3.398753 2.628168 3.955223 1.108390 2.164180 2.177019 2.175108 2.733217 2.783291 3.995293 4.001467 5.073234 4.415220 0.000000 3.950037 5.048431 5.686334 2.186658 3.521962 1.105626 2.759947 4.063429 4.741027 4.815078 6.447459 5.844179 6.690622 2.542321 0.000000 3.342551 4.621846 5.277990 2.205262 2.817495 1.104161 3.515539 2.720743 4.260759 3.231972 6.120247 4.099952 6.763977 2.515235 1.791815 0.000000 2.594310 4.972685 4.917059 2.184329 2.790473 1.103994 2.818768 3.429268 4.212654 3.839601 6.401428 5.049462 6.804916 3.093345 1.794188 1.786204 0.000000 3.408792 2.948090 3.135589 2.214230 2.850893 3.521371 1.106546 4.238699 2.646678 5.389617 3.768173 6.766018 3.432582 2.520657 3.774384 4.385262 3.847122 0.000000 2.649919 4.139622 3.658271 2.186440 2.814103 2.813292 1.104274 4.259991 3.327717 5.097126 5.199307 6.556343 5.089178 3.093313 3.131141 3.838891 2.637592 1.792774 0.000000 3.982818 4.258983 4.684282 2.188513 3.534019 2.766115 1.105078 4.747514 4.003622 5.817054 5.302672 7.123642 5.016844 2.538414 2.520299 3.775300 3.148776 1.784415 1.790261 0.000000 3.452137 2.718855 3.940762 2.852234 2.229856 3.430459 4.265652 1.098732 2.827331 2.142634 4.034961 2.805257 5.192790 2.563781 4.262436 2.974606 4.072389 4.471385 4.828918 4.950705 0.000000 0.997806 3.652241 2.059060 3.145843 1.999972 3.869263 3.358575 3.044055 2.281757 3.368343 4.624006 4.837406 5.182187 3.997195 4.818832 4.309168 3.519585 3.499990 2.936341 4.426222 3.984766 0.000000 2.389100 4.664506 4.154538 3.918753 2.726627 3.897915 5.034177 2.101509 3.748117 1.098776 5.888172 2.244010 6.948785 4.502759 4.990432 3.554478 3.664321 5.493772 4.902305 5.913699 3.095011 2.883827 0.000000 5.650840 2.055907 3.769285 4.914004 4.460055 6.324505 5.293043 4.607422 3.267539 5.703472 1.101360 6.406580 2.197825 4.333445 6.867667 6.441792 6.989385 4.575102 6.043961 5.936243 4.101788 5.502324 6.356424 0.000000 4.878607 2.124030 2.467967 4.920445 4.066791 6.370961 5.116694 4.467876 2.578056 5.372796 1.103914 6.273994 2.191724 4.735220 7.080262 6.606972 6.772066 4.347751 5.571309 5.985182 4.384039 4.442191 5.754050 1.810512 0.000000 4.903575 5.002404 5.763997 5.048842 4.226610 5.074386 6.531378 2.697569 4.934249 2.178185 6.090516 1.104341 7.443296 4.927624 5.942250 4.227011 5.465962 6.862384 6.893157 7.213099 2.502277 5.431997 3.148171 5.997970 6.161274 0.000000 4.784716 6.074536 6.340707 5.387162 4.592183 4.991973 6.821888 3.264765 5.643425 2.169580 7.304252 1.107583 8.555286 5.579371 5.888995 4.107369 5.069231 7.361877 6.942933 7.489144 3.573243 5.414307 2.612248 7.410331 7.308191 1.791629 0.000000 4.809026 5.633671 5.694538 5.780444 4.599550 5.833604 7.115610 3.270415 5.212322 2.169046 6.605978 1.107756 7.987431 5.940506 6.843277 5.132300 5.914674 7.418646 7.234007 7.953500 3.582741 5.140585 2.614548 6.696358 6.385673 1.791798 1.775602 0.000000 6.498337 3.447744 4.171803 5.849745 5.620306 7.388139 5.522591 6.344540 4.207535 7.483998 2.166026 8.473293 1.105874 5.484517 7.783007 7.843721 7.906274 4.482070 6.133614 6.055855 6.109696 6.110791 7.879271 2.535404 2.555313 8.247280 9.445377 8.750126 0.000000 5.058621 2.808540 2.894545 4.600398 4.400525 6.124938 4.032835 5.448849 3.064241 6.570223 2.182722 7.777552 1.102819 4.519463 6.549679 6.734294 6.486871 2.963585 4.483974 4.672371 5.476320 4.637399 6.783165 3.111589 2.515634 7.744405 8.663276 8.122216 1.787884 0.000000 5.757587 2.728068 4.029705 4.532237 4.718809 6.016134 4.181655 5.529649 3.624721 6.812618 2.183929 7.862587 1.103637 4.039558 6.254996 6.519316 6.651842 3.212492 4.989360 4.534015 5.225167 5.616314 7.266266 2.552195 3.108714 7.597794 8.722794 8.352503 1.789150 1.797436 0.000000 C10H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,10,11,8,4,9,5,3,1,2/E:(3,4)/CRV:5.3,7.3,9.3,11.1/rA:31OOO1CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s5;s8;s2;s10;s11;s4;s6;s6;s6;s7;s7;s7;s8;s1;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9572853 0.5368110 0.4254555 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= 6555 NPrTT= 32712 LenC2= 6183 LenP2D= 20601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.24D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.360250326723 -616.349275869285 0.010974457438 -616.587189229312 -0.237913360027 -616.518722179836 0.068467049476 -616.703409874219 -0.184687694383 -616.727281287289 -0.023871413070 -616.727967367205 -0.000686079916 -616.728087335038 -0.000119967833 -616.728095154240 -0.000007819202 -616.728189446496 -0.000094292256 -616.728188279275 0.000001167220 -616.728189943177 -0.000001663902 -616.728189960785 -0.000000017608 -616.728189997692 -0.000000036908 -616.728190001893 -0.000000004201 -616.728190002322 -0.000000000429 -616.728190002330 -0.000000000008 -616.728190002343 -0.000000000013 -616.728190002 18 6.136494241335e+02 -3.167790999324e+03 1.073451985757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408286. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.64D+02 6.01D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 7.42D+01 3.01D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 7.21D-02 2.98D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 3.13D-05 6.27D-04. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 2.10D-09 3.39D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 6.69D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.168 -6.975 114.036 3.652 0.022 103.591 216.356 -10.304 165.354 13.562 -1.855 203.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.300S 2018-03-15T06:08:31.000+01:00 -18.81805 -18.77432 -18.75106 -10.03568 -9.97116 -9.96679 -9.90394 -9.90229 -9.89690 -9.89451 -9.88819 -9.87602 -9.86929 -1.02145 -0.94822 -0.92079 -0.73999 -0.70897 -0.70346 -0.65307 -0.61465 -0.60020 -0.57826 -0.51921 -0.49793 -0.49389 -0.48024 -0.43521 -0.42652 -0.41648 -0.40634 -0.39333 -0.38100 -0.36759 -0.36311 -0.35981 -0.35220 -0.34154 -0.33894 -0.32955 -0.32252 -0.31057 -0.30225 -0.29883 -0.28809 -0.28135 -0.27511 -0.26768 -0.24892 -0.21761 -0.20851 -0.05697 -0.00702 0.03731 0.05546 0.08773 0.09167 0.10495 0.11412 0.11875 0.12627 0.13253 0.13809 0.14244 0.14745 0.15002 0.15851 0.16188 0.16500 0.17176 0.17749 0.18271 0.18702 0.19186 0.19438 0.20753 0.21328 0.21893 0.22417 0.23570 0.24773 0.25471 0.25697 0.27106 0.27496 0.28051 0.28541 0.30131 0.30383 0.30527 0.32613 0.33245 0.33934 0.34776 0.35843 0.37953 0.38538 0.39996 0.41477 0.42748 0.44142 0.44951 0.45278 0.47601 0.49541 0.49853 0.51420 0.54775 0.55333 0.57914 0.59814 0.61884 0.64015 0.68676 0.69868 0.74562 0.77740 0.78576 0.80338 0.84057 0.85855 0.87625 0.88225 0.89577 0.91433 0.92071 0.95200 0.96070 0.98836 1.01634 1.04284 1.05083 1.06086 1.06871 1.07608 1.07824 1.08876 1.09471 1.10811 1.14230 1.15913 1.17446 1.19544 1.20955 1.25229 1.27944 1.34276 1.35165 1.36512 1.41654 1.69343 1.74882 1.81013 22.38103 22.47651 22.48078 22.56330 22.60443 22.62065 22.64599 22.66654 22.68001 22.73893 41.50706 41.54438 41.58510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.496524 -0.257623 -0.263391 -0.061319 0.161188 -0.718236 -0.739572 -0.260937 0.169212 -0.152826 -0.258708 -0.745073 -0.662987 0.218615 0.203189 0.228473 0.243612 0.220280 0.240571 0.212341 0.258574 0.366145 0.259607 0.225845 0.238213 0.222018 0.225143 0.224148 0.220922 0.249850 0.229249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.130379 -0.257623 -0.263391 0.157296 0.161188 -0.042962 -0.066379 -0.002363 0.169212 0.106781 0.205350 -0.073764 0.037034 0.00000 -7.02199375e-01 -5.34412977e-01 -8.39180538e-01 1.46168048e+02 -6.97470823e+00 1.14035551e+02 3.65232346e+00 2.22572377e-02 1.03590827e+02 -9.7439 -0.0008 -0.0006 0.0003 4.9886 16.7373 41.8733 51.9271 71.5515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7786 51.8814 71.5459 77.7704 89.7095 131.3168 144.3808 154.9900 196.1248 201.1421 204.9765 226.5021 240.4828 270.8723 297.8327 309.1088 334.0249 353.1846 373.1863 399.8744 419.5501 431.0974 492.5498 586.1822 669.3110 708.1849 756.4075 786.4032 815.5555 822.0230 879.5878 915.1656 925.4371 951.6506 972.0180 980.8814 986.8870 1014.2598 1048.6972 1062.0308 1094.5899 1107.5786 1130.8724 1147.6128 1157.2206 1180.6235 1202.5299 1260.3465 1277.5154 1283.5866 1302.8639 1319.7185 1339.0301 1356.2239 1373.0470 1390.9338 1392.4750 1393.3828 1457.0900 1461.5267 1461.6496 1463.4541 1471.1678 1471.5896 1478.8355 1484.3277 1490.8996 1600.8621 1683.9843 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1.1615 0.6895 0.7522 0.8325 1.2684 1.0323 0.7287 1.7592 1.0003 1.3787 1.5399 1.9262 2.3595 1.8226 1.3214 1.6181 3.7111 1.3154 1.0820 1.2507 1.4001 1.4193 1.5012 1.4340 1.3488 1.3912 1.3917 1.4144 1.3768 1.3178 1.3160 1.3190 1.3435 1.3504 1.3496 1.3658 1.3806 12.8489 10.6749 5.3696 5.4104 5.4402 5.4715 5.7315 5.7449 5.9709 6.0860 6.1228 6.1390 6.1752 6.1673 6.2020 6.2284 6.2130 6.2423 6.3585 7.4626 0.3107 0.9783 0.3392 0.1435 1.9935 1.2805 1.1339 0.3375 0.7534 2.4156 1.3959 1.1587 1.4306 8.8488 8.0841 1.2098 15.1966 26.4572 16.0596 5.8918 62.5690 4.8911 2.4534 1.5265 14.6066 14.0399 1.4764 2.8528 7.7927 2.3829 5.8616 1.1118 21.3135 2.0373 2.7855 69.2615 38.0748 63.4589 0.9403 21.2962 35.1361 31.9049 210.8328 76.4215 3.8648 8.3034 134.8463 0.1658 6.5745 3.7862 0.0664 2.6476 39.1306 5.7197 13.7254 19.7296 34.1380 8.4966 15.1017 12.2574 6.4374 15.9479 3.5243 18.0777 10.3237 16.1305 11.5623 138.3780 8.6850 41.2958 33.8952 29.3306 16.0655 12.3039 26.5168 24.6893 44.2465 21.8102 36.5755 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