Gaussian 09 GINC-KIMIK2022 CBGUSER 000264968 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:16,17,18,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1,18.3/rA:34S3OO1CCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s1;s12s14;s13s15;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7420.inp" -scrdir="/scratch/" chk=000264968.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 000264968 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R31 R32 R33 R34 R35 1 1 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 3 5 16 4 25 5 6 7 19 20 8 10 9 11 12 21 13 22 14 23 15 24 17 26 18 27 17 28 18 29 30 31 32 33 34 1.4955 1.8355 1.8153 1.441 1.0038 1.5367 1.5264 1.527 1.1038 1.0994 1.4028 1.4007 1.4027 1.4009 1.3966 1.0931 1.3971 1.0886 1.3986 1.0881 1.398 1.0943 1.3989 1.0889 1.3991 1.0883 1.398 1.0884 1.3979 1.0887 1.0909 1.0964 1.0934 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 3 3 5 4 2 2 2 5 5 6 1 1 1 4 4 19 4 4 8 4 4 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 17 9 9 18 10 10 17 11 11 18 1 1 1 30 30 31 12 12 14 13 13 15 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 16 16 25 5 6 7 6 7 7 4 19 20 19 20 20 8 10 10 9 11 11 12 21 21 13 22 22 14 23 23 15 24 24 17 26 26 18 27 27 17 28 28 18 29 29 30 31 32 31 32 32 14 33 33 15 34 34 103.9875 106.0695 97.4208 111.9053 107.2501 108.972 104.9265 113.6733 111.3534 110.2215 105.9638 110.2099 110.5176 111.4256 112.2255 106.5544 118.5 121.9124 119.5713 119.9419 120.321 119.737 120.2436 119.3504 120.4057 120.0154 120.2775 119.7013 120.0679 120.6008 119.3313 120.0618 119.5138 120.4235 120.0705 119.8733 120.0561 120.1834 119.8539 119.9619 120.2264 119.8135 119.9601 120.1633 119.7616 120.0748 111.009 109.2611 113.5328 108.0104 108.5865 106.1973 119.8163 120.075 120.1086 119.8377 120.0484 120.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 3 16 16 16 3 3 3 5 5 5 25 25 25 2 2 2 6 6 6 7 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 19 20 4 19 20 30 31 32 30 31 32 5 6 7 1 19 20 1 19 20 1 19 20 8 10 8 10 8 10 9 11 9 11 9 11 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 -73.8403 46.8354 164.3482 177.4898 -61.8345 55.6783 -173.9677 67.0169 -51.3076 -67.0389 173.9457 55.6212 62.1965 -61.2619 -179.2906 20.2965 -99.5874 141.0071 140.8158 20.9319 -98.4736 -93.9704 146.1457 26.7402 -28.1248 153.3482 -147.6698 33.8031 86.5143 -92.0127 175.054 -5.0528 -69.241 110.6523 57.8761 -122.2306 -179.3066 0.5097 -0.7441 179.0721 179.1644 -0.7869 0.6527 -179.2986 179.5044 -1.3694 -0.3895 178.7367 -179.5395 0.7892 0.354 -179.3173 0.3478 -179.7845 -179.4665 0.4012 0.1278 179.8007 -179.0034 0.6695 -0.1668 179.8335 179.7851 -0.2146 -0.0567 -179.8864 179.6117 -0.2181 0.1425 -179.9629 -179.725 0.1696 0.1704 179.9028 -179.5021 0.2303 -0.2331 179.8724 179.7666 -0.1279 -0.2061 -179.9383 179.6231 -0.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9535 LenP2D= 30815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.62D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00189 0.00251 0.00406 0.00998 0.01464 0.01589 0.02018 0.02046 0.02079 0.02094 0.02100 0.02105 0.02111 0.02112 0.02114 0.02114 0.02117 0.02118 0.02120 0.02144 0.02164 0.02374 0.03193 0.04815 0.05263 0.07062 0.07427 0.07671 0.08472 0.08705 0.08884 0.09807 0.11907 0.13547 0.14655 0.14913 0.15700 0.15886 0.15984 0.15994 0.16003 0.16007 0.16013 0.16020 0.16052 0.16132 0.16167 0.17557 0.18288 0.20111 0.20999 0.21917 0.21988 0.22039 0.22068 0.22436 0.23664 0.24174 0.26688 0.28018 0.28735 0.30967 0.31224 0.33260 0.33865 0.33945 0.34081 0.34348 0.34454 0.34752 0.34925 0.34957 0.34977 0.35003 0.35006 0.35029 0.35101 0.35313 0.37044 0.38128 0.41386 0.41813 0.41902 0.42078 0.42480 0.44297 0.45306 0.45729 0.45750 0.45946 0.46051 0.46094 0.47375 0.56234 0.82118 RFO step: Lambda=-1.42401505D-07. 1 2 3 0.00192448 0.00000199 0.00000000 0.00000122 0.00000013 0.00000013 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 R31 R32 R33 R34 R35 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 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.21215 3.71894 3.61926 2.76640 1.94847 2.93778 2.92571 2.91865 2.08074 2.08131 2.67684 2.67897 2.67827 2.67940 2.67021 2.06612 2.67278 2.07243 2.66917 2.07074 2.66460 2.06790 2.67213 2.07134 2.66802 2.07120 2.67294 2.07110 2.67463 2.07094 2.08115 2.07752 2.07833 2.07109 2.07072 1.81896 1.78785 1.68221 1.84843 1.87531 1.87237 1.93642 1.85019 1.97671 1.94718 1.92804 1.85292 1.82900 1.90281 2.00545 1.93880 2.08097 2.11909 2.08223 2.15049 2.05959 2.07251 2.09878 2.06393 2.12014 2.10629 2.10933 2.06756 2.10070 2.09587 2.08620 2.10569 2.06500 2.11235 2.10026 2.08918 2.09374 2.09734 2.08973 2.09611 2.09816 2.08993 2.09504 2.09981 2.08993 2.09342 1.90832 1.84982 1.85983 1.94376 1.95916 1.93750 2.08620 2.09942 2.09753 2.08468 2.09854 2.09995 -0.56146 1.49910 -2.73083 -2.38689 -0.32632 1.72693 -2.93279 1.25340 -0.81157 -1.08053 3.10566 1.04069 -1.00260 -2.98546 1.16683 1.10745 -0.92230 -3.11135 3.10517 1.07542 -1.11363 -1.03736 -3.06711 1.02703 0.32216 -2.86531 -1.67758 1.41814 2.44633 -0.74114 -2.59443 0.58485 -0.48381 2.69547 1.60209 -1.50182 3.09773 -0.07135 0.00103 3.11513 -3.09038 0.08242 0.00531 -3.10508 -3.11320 0.03262 -0.00955 3.13627 3.10887 -0.05081 0.00324 3.12674 -0.00882 3.13008 -3.12202 0.01688 0.01002 -3.13088 -3.13570 0.00659 -0.00391 -3.13453 3.10666 -0.02396 0.00266 3.13781 -3.12035 0.01480 0.01021 -3.14034 -3.12869 0.00394 -0.00398 -3.14099 3.13691 -0.00010 -0.00386 -3.13650 3.12673 -0.00591 -0.00230 3.13471 -3.13744 -0.00043 -0.00001 0.00003 -0.00002 0.00000 -0.00017 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00065 -0.00003 -0.00001 -0.00029 0.00008 -0.00012 0.00007 0.00002 -0.00001 -0.00008 0.00009 0.00008 0.00001 0.00008 -0.00001 0.00005 0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00009 0.00001 0.00007 0.00003 0.00004 0.00000 0.00003 0.00003 0.00002 -0.00003 0.00005 -0.00007 0.00041 0.00017 0.00018 -0.00037 0.00011 0.00005 -0.00011 -0.00005 -0.00036 0.00020 0.00017 -0.00010 0.00013 0.00021 -0.00026 0.00005 0.00015 -0.00009 -0.00007 -0.00005 -0.00013 0.00018 0.00003 0.00011 -0.00014 0.00002 -0.00007 0.00004 0.00004 0.00006 -0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00007 0.00011 -0.00004 0.00003 0.00002 -0.00004 -0.00012 -0.00004 0.00014 -0.00001 -0.00004 0.00007 0.00004 -0.00002 -0.00002 -0.00005 0.00009 -0.00004 0.00000 -0.00004 0.00003 -0.00003 -0.00007 0.00000 0.00060 0.00070 0.00057 0.00057 0.00066 0.00053 0.00059 0.00028 0.00052 -0.00055 -0.00018 -0.00041 -0.00021 0.00016 -0.00006 -0.00024 0.00014 -0.00009 -0.00087 -0.00090 -0.00120 -0.00123 -0.00127 -0.00130 0.00093 0.00116 0.00091 0.00114 0.00102 0.00125 0.00000 0.00025 0.00004 0.00029 0.00005 0.00026 0.00003 0.00024 0.00021 0.00031 -0.00002 0.00008 -0.00012 -0.00022 0.00009 -0.00001 -0.00013 -0.00003 -0.00038 -0.00028 -0.00008 0.00000 -0.00018 -0.00011 0.00000 -0.00002 -0.00021 -0.00023 -0.00006 -0.00003 0.00005 0.00007 0.00016 0.00012 0.00005 0.00002 0.00012 -0.00001 0.00004 -0.00009 -0.00009 -0.00005 -0.00007 -0.00003 -0.00005 0.00008 -0.00008 0.00005 -0.00004 -0.00017 -0.00008 -0.00004 -0.00023 -0.00016 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00007 -0.00002 -0.00001 -0.00005 0.00001 -0.00007 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00026 -0.00009 0.00011 -0.00015 0.00015 -0.00005 0.00004 -0.00015 -0.00013 0.00013 -0.00002 0.00004 0.00016 -0.00001 -0.00014 0.00000 0.00008 -0.00013 0.00004 -0.00006 0.00003 0.00004 -0.00002 -0.00007 0.00008 -0.00004 -0.00003 0.00006 -0.00004 -0.00004 0.00008 -0.00001 0.00010 -0.00008 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00007 0.00007 0.00015 -0.00002 -0.00006 -0.00003 0.00003 -0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00004 -0.00143 -0.00143 -0.00135 -0.00132 -0.00132 -0.00124 -0.00042 -0.00046 -0.00034 -0.00067 -0.00071 -0.00059 0.00053 0.00065 0.00050 0.00044 0.00041 0.00053 0.00038 0.00035 0.00047 0.00036 0.00033 0.00045 0.00139 0.00119 0.00131 0.00111 0.00149 0.00129 0.00146 0.00120 0.00160 0.00134 0.00141 0.00115 -0.00029 -0.00027 -0.00009 -0.00008 0.00036 0.00052 0.00017 0.00032 -0.00010 0.00016 0.00016 0.00042 0.00001 0.00022 -0.00023 -0.00002 0.00005 -0.00004 0.00003 -0.00005 0.00009 0.00005 -0.00017 -0.00020 -0.00019 -0.00001 -0.00035 -0.00017 0.00006 0.00012 -0.00015 -0.00009 -0.00007 0.00003 0.00001 0.00011 -0.00026 -0.00003 -0.00023 0.00000 0.00014 0.00004 -0.00004 -0.00014 0.00018 -0.00004 0.00013 -0.00010 -0.00009 0.00048 -0.00011 -0.00005 -0.00052 -0.00009 -0.00016 0.00005 0.00002 0.00000 -0.00008 0.00007 0.00007 -0.00007 0.00006 -0.00002 -0.00001 0.00003 -0.00009 0.00003 0.00003 0.00002 -0.00005 0.00001 0.00003 0.00001 0.00010 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00028 -0.00004 0.00004 0.00026 0.00032 0.00013 -0.00033 -0.00003 -0.00008 0.00002 -0.00007 -0.00033 0.00036 0.00016 -0.00025 0.00012 0.00029 -0.00039 0.00009 0.00009 -0.00007 -0.00003 -0.00006 -0.00019 0.00026 0.00000 0.00009 -0.00008 -0.00002 -0.00011 0.00012 0.00003 0.00016 -0.00018 -0.00002 0.00002 0.00000 0.00003 -0.00007 0.00004 -0.00006 0.00012 -0.00006 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00008 -0.00003 -0.00001 0.00000 0.00007 -0.00002 -0.00004 -0.00005 0.00006 -0.00001 -0.00143 -0.00147 -0.00132 -0.00135 -0.00139 -0.00124 0.00018 0.00024 0.00023 -0.00011 -0.00005 -0.00006 0.00112 0.00094 0.00102 -0.00012 0.00023 0.00012 0.00017 0.00052 0.00041 0.00012 0.00047 0.00036 0.00052 0.00030 0.00011 -0.00012 0.00022 -0.00001 0.00239 0.00236 0.00252 0.00248 0.00243 0.00240 -0.00029 -0.00003 -0.00005 0.00021 0.00042 0.00078 0.00019 0.00056 0.00010 0.00047 0.00013 0.00050 -0.00011 0.00000 -0.00014 -0.00003 -0.00009 -0.00006 -0.00035 -0.00033 0.00000 0.00005 -0.00036 -0.00031 -0.00019 -0.00004 -0.00056 -0.00040 0.00001 0.00009 -0.00011 -0.00002 0.00009 0.00016 0.00007 0.00013 -0.00014 -0.00004 -0.00018 -0.00009 0.00005 -0.00001 -0.00011 -0.00017 0.00013 0.00004 0.00005 -0.00005 3.21207 3.71943 3.61915 2.76635 1.94796 2.93770 2.92555 2.91870 2.08076 2.08131 2.67676 2.67903 2.67834 2.67933 2.67028 2.06610 2.67277 2.07246 2.66908 2.07077 2.66463 2.06792 2.67207 2.07135 2.66805 2.07121 2.67304 2.07109 2.67464 2.07095 2.08116 2.07752 2.07833 2.07111 2.07072 1.81867 1.78781 1.68226 1.84869 1.87563 1.87250 1.93610 1.85016 1.97663 1.94720 1.92797 1.85259 1.82936 1.90297 2.00521 1.93892 2.08126 2.11870 2.08232 2.15059 2.05952 2.07248 2.09871 2.06374 2.12040 2.10628 2.10941 2.06748 2.10068 2.09577 2.08631 2.10572 2.06515 2.11217 2.10024 2.08920 2.09374 2.09738 2.08966 2.09615 2.09810 2.09005 2.09498 2.09983 2.08988 2.09345 1.90835 1.84977 1.85991 1.94373 1.95915 1.93750 2.08627 2.09940 2.09749 2.08463 2.09860 2.09995 -0.56289 1.49763 -2.73215 -2.38824 -0.32772 1.72569 -2.93261 1.25363 -0.81134 -1.08064 3.10561 1.04063 -1.00149 -2.98452 1.16786 1.10733 -0.92207 -3.11123 3.10534 1.07594 -1.11322 -1.03723 -3.06664 1.02739 0.32268 -2.86501 -1.67747 1.41802 2.44654 -0.74115 -2.59204 0.58721 -0.48130 2.69795 1.60452 -1.49942 3.09744 -0.07138 0.00098 3.11534 -3.08996 0.08320 0.00551 -3.10452 -3.11309 0.03310 -0.00942 3.13677 3.10876 -0.05081 0.00310 3.12671 -0.00891 3.13002 -3.12237 0.01656 0.01002 -3.13083 -3.13606 0.00628 -0.00410 -3.13456 3.10610 -0.02436 0.00266 3.13790 -3.12046 0.01477 0.01030 -3.14019 -3.12863 0.00407 -0.00412 -3.14103 3.13673 -0.00019 -0.00381 -3.13651 3.12662 -0.00608 -0.00217 3.13474 -3.13739 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000019 0.008526 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.822341e-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 R31 R32 R33 R34 R35 1 1 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 3 5 16 4 25 5 6 7 19 20 8 10 9 11 12 21 13 22 14 23 15 24 17 26 18 27 17 28 18 29 30 31 32 33 34 1.6998 1.968 1.9152 1.4639 1.0311 1.5546 1.5482 1.5445 1.1011 1.1014 1.4165 1.4176 1.4173 1.4179 1.413 1.0933 1.4144 1.0967 1.4125 1.0958 1.41 1.0943 1.414 1.0961 1.4119 1.096 1.4145 1.096 1.4154 1.0959 1.1013 1.0994 1.0998 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 3 3 5 4 2 2 2 5 5 6 1 1 1 4 4 19 4 4 8 4 4 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 17 9 9 18 10 10 17 11 11 18 1 1 1 30 30 31 12 12 14 13 13 15 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 16 16 25 5 6 7 6 7 7 4 19 20 19 20 20 8 10 10 9 11 11 12 21 21 13 22 22 14 23 23 15 24 24 17 26 26 18 27 27 17 28 28 18 29 29 30 31 32 31 32 32 14 33 33 15 34 34 104.2186 102.436 96.3837 105.9074 107.4471 107.2789 110.949 106.0083 113.2573 111.5652 110.4686 106.1644 104.7941 109.0228 114.9039 111.0851 119.2308 121.4147 119.303 123.2141 118.0056 118.746 120.251 118.2547 121.475 120.6814 120.8555 118.4627 120.3611 120.0848 119.5302 120.6473 118.3158 121.0287 120.336 119.7013 119.9625 120.1689 119.7326 120.0985 120.2157 119.7442 120.0371 120.3103 119.7442 119.9444 109.3384 105.987 106.5606 111.3693 112.2519 111.0108 119.5304 120.2881 120.1795 119.4435 120.2375 120.3184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 3 16 16 16 3 3 3 5 5 5 25 25 25 2 2 2 6 6 6 7 7 7 2 2 5 5 7 7 2 2 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 19 20 4 19 20 30 31 32 30 31 32 5 6 7 1 19 20 1 19 20 1 19 20 8 10 8 10 8 10 9 11 9 11 9 11 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 -32.1692 85.8924 -156.465 -136.7586 -18.697 98.9456 -168.0367 71.8144 -46.4997 -61.9099 177.9412 59.6272 -57.4449 -171.0543 66.8547 63.452 -52.8441 -178.2674 177.9132 61.6171 -63.8063 -59.4361 -175.7322 58.8444 18.4584 -164.1699 -96.1181 81.2536 140.1641 -42.4641 -148.6499 33.5094 -27.7204 154.4389 91.7928 -86.0479 177.4869 -4.0883 0.059 178.4838 -177.0655 4.7223 0.3044 -177.9079 -178.373 1.8692 -0.5474 179.6948 178.125 -2.9113 0.1854 179.1491 -0.5056 179.3404 -178.8787 0.9673 0.5738 -179.3861 -179.6627 0.3774 -0.2239 -179.5951 177.9983 -1.373 0.1522 179.7831 -178.7831 0.8477 0.5848 -179.9284 -179.2608 0.2259 -0.2281 -179.9657 179.7317 -0.0059 -0.2209 -179.7082 179.1485 -0.3388 -0.1318 179.6055 -179.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 244.22429999999986 AuxInfo=1/0/N:16,17,18,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1,18.3/rA:34S3OO1CCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s1;s12s14;s13s15;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.558822 0.000000 1.495503 2.541970 0.000000 2.698489 1.441037 3.155550 0.000000 1.835483 2.398187 2.632965 1.536678 0.000000 3.992325 2.415941 4.097792 1.526420 2.564170 0.000000 3.497296 2.354089 4.316329 1.526955 2.530165 2.504559 0.000000 4.899548 2.740817 4.705421 2.518222 3.787436 1.402845 3.282695 0.000000 4.465256 3.679554 5.435452 2.537135 3.171362 3.043936 1.402654 3.960085 0.000000 4.700604 3.694450 4.897312 2.559722 2.988313 1.400657 3.375837 2.422643 3.387707 0.000000 3.894309 2.614309 4.669243 2.540468 3.540677 3.604031 1.400907 4.005763 2.424732 4.673163 0.000000 6.170050 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6.702384 4.346503 6.407686 0.000000 6.158850 4.846890 5.491879 4.712978 5.969593 5.360822 3.446509 6.206301 3.914295 5.637099 2.173134 7.155584 3.435832 6.673361 1.095896 7.946093 7.371584 2.180065 6.819309 6.336515 6.327830 5.010710 5.319447 2.517896 4.904438 7.932569 4.345499 7.144093 0.000000 2.505574 4.787235 3.769782 4.504550 3.038861 5.358397 5.388681 5.852879 5.467183 6.058537 6.575446 6.904801 6.683334 7.075413 7.616551 1.101295 7.456659 7.669375 2.735686 3.203652 5.693323 4.842077 6.092084 6.829837 4.424865 7.502018 7.028119 7.779887 8.555029 0.000000 2.456944 4.925628 3.074847 5.032877 3.874464 6.213568 5.710790 6.683476 5.897389 7.113820 6.645492 7.908914 6.943727 8.272111 7.590923 1.099378 8.629934 7.728577 3.744109 4.339527 6.298535 5.513566 7.115400 6.821074 4.228458 8.456147 7.345545 9.053045 8.410698 1.817641 0.000000 2.465449 3.729470 2.861878 4.012799 2.973513 4.953794 5.094369 5.150652 5.619819 6.012346 6.015852 6.325359 6.867350 7.040988 7.194545 1.099803 7.180929 7.572739 2.432066 3.697260 4.676899 5.319307 6.265112 5.993053 3.289540 6.769347 7.456660 7.926994 7.989722 1.827494 1.812520 0.000000 8.011495 6.076451 8.411784 5.483900 6.060992 3.936820 6.256656 3.446161 6.863691 3.444185 6.738904 2.182625 7.828002 2.181849 7.710359 8.540409 1.095975 8.215787 5.883749 6.011699 4.361805 6.842914 4.343888 6.601876 7.066365 2.514217 8.469158 2.514025 8.276841 8.385422 9.625494 8.144099 0.000000 6.311558 6.141498 6.195511 5.485841 6.311161 6.197086 3.942887 7.394453 3.443757 6.052356 3.444205 8.307717 2.179964 7.144263 2.183982 8.225280 8.205662 1.095779 7.357860 6.286843 7.738506 4.334045 5.307069 4.357041 6.081514 9.262697 2.513320 7.334639 2.515538 8.635817 8.628229 8.586048 9.098659 0.000000 0.4409764 0.3274148 0.2279882 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= 214 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9504 LenP2D= 30636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1128.07081709586 -1127.88854417345 0.182272922412 -1128.25106761557 -0.362523442123 -1128.43064982515 -0.179582209582 -1128.52853446803 -0.097884642877 -1128.53029987223 -0.001765404206 -1128.53244587917 -0.002146006940 -1128.53271915552 -0.000273276345 -1128.53274842473 -0.000029269215 -1128.53275132308 -0.000002898349 -1128.53285166771 -0.000100344630 -1128.53285136552 0.000000302190 -1128.53285224219 -0.000000876669 -1128.53285239504 -0.000000152848 -1128.53285243026 -0.000000035220 -1128.53285243112 -0.000000000856 -1128.53285243122 -0.000000000103 -1128.53285243126 -0.000000000037 -1128.53285243 18 1.125183164818e+03 -5.532927302756e+03 1.836702637477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21115919e-01 -1.46478742e-01 -1.61743004e+00 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.100372168 -0.082759519 -0.067414825 -0.008738557 -0.004945112 0.026914913 -0.085955123 0.092347919 0.105528360 -0.005653605 -0.006438980 0.001586854 -0.020516748 -0.008283655 -0.035620494 0.008069218 0.001731320 -0.002286003 -0.002004400 0.004366883 0.000346444 0.002516798 -0.003502590 0.009860046 -0.001708651 0.002625357 -0.004120115 0.001103473 0.001842893 -0.004762315 0.002121464 0.004568997 0.012259880 -0.004526669 -0.003017073 0.006663088 -0.001093873 -0.003258494 -0.009260520 -0.003457326 0.002075594 -0.009016370 0.004584555 -0.004491797 0.005260576 0.015242860 0.027582389 -0.023555276 -0.010651272 -0.000970513 -0.001707780 0.005108116 -0.009565551 -0.001557961 0.002021161 0.006351512 0.006778427 0.004211068 -0.001833776 0.000397240 0.001002907 0.000153972 0.000146399 -0.003022616 0.001538403 -0.003827496 0.003063743 0.002505123 -0.004350497 -0.000964645 0.000503912 -0.002121917 0.007639143 -0.002114961 -0.003154247 -0.002716680 -0.001475389 0.003507873 -0.000559436 -0.002283757 -0.004680734 -0.002224443 0.001126906 -0.004480286 0.002756832 -0.002147786 0.003389592 0.003805319 -0.005965596 -0.004863368 0.002503206 -0.001396053 0.005909767 -0.009654632 0.000237809 0.000185429 -0.005042019 -0.000358934 -0.000810107 0.002368664 -0.004749453 -0.001144580 0.105528360 0.023086182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.58730373816 -1128.58743395255 -0.000130214396 -1128.58738841886 0.000045533689 -1128.58744020332 -0.000051784456 -1128.58744222078 -0.000002017459 -1128.58742207794 0.000020142841 -1128.58742238662 -0.000000308677 -1128.58742224430 0.000000142318 -1128.58742255721 -0.000000312915 -1128.58742256799 -0.000000010778 -1128.58742256890 -0.000000000914 -1128.58742256912 -0.000000000219 -1128.58742256909 0.000000000030 -1128.58742256916 -0.000000000070 -1128.58742257 14 1.123751776591e+03 -5.487999015754e+03 1.815315249436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74119 1.22712 0.98068 1.00430 1.13269 0.79215 1.79770 1.79433 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-0.000002242 -0.000003321 -0.000008479 0.000002646 0.000008403 -0.000005312 -0.000002024 -0.000000775 0.000003409 0.000001278 0.000002064 0.000002795 244.22429999999986 AuxInfo=1/0/N:16,17,18,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1,18.3/rA:34S3OO1CCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s1;s12s14;s13s15;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264968 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:16,17,18,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1,18.3/rA:34S3OO1CCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s1;s12s14;s13s15;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10210.inp" -scrdir="/scratch/" chk=000264968-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 000264968 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000240 0.000058 0.088007 0.029175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.3445281161 220 508 220 69 69 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 34 34 34 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 0 0 0 244.22429999999986 AuxInfo=1/0/N:16,17,18,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1,18.3/rA:34S3OO1CCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s1;s12s14;s13s15;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199950 0.000000 1.699798 2.618261 0.000000 2.903359 1.463915 3.058302 0.000000 1.967981 2.434040 2.899234 1.554609 0.000000 4.269147 2.426191 4.547225 1.548217 2.478165 0.000000 3.299969 2.478959 3.357567 1.544481 2.588127 2.557384 0.000000 5.094019 2.712617 5.147240 2.558399 3.358065 1.416523 3.768402 0.000000 3.461590 3.759454 3.989457 2.606182 3.009967 3.455050 1.417277 4.823094 0.000000 5.060539 3.752441 5.608880 2.587414 3.243887 1.417647 3.018772 2.445798 3.432540 0.000000 4.331764 2.838149 3.864143 2.540147 3.848205 3.334129 1.417876 4.273451 2.439655 3.848450 0.000000 6.396119 4.117031 6.551943 3.863962 4.552040 2.453546 4.933943 1.413016 5.858883 2.822264 5.385309 0.000000 4.561991 4.891379 4.907710 3.898944 4.405336 4.674359 2.460659 6.022333 1.414375 4.488067 2.821028 6.989240 0.000000 6.367448 4.865756 6.919604 3.883631 4.466267 2.455395 4.390559 2.824915 4.781837 1.412462 5.058679 2.443726 5.723664 0.000000 5.253756 4.220862 4.807759 3.850715 5.012993 4.579033 2.457001 5.584846 2.818412 4.806412 1.410045 6.589496 2.441543 5.948975 0.000000 1.915232 4.161758 2.821272 4.148032 2.894687 5.213926 4.993987 5.673134 5.248406 6.101449 6.029593 6.862139 6.427106 7.216469 7.079776 0.000000 6.947551 5.016989 7.327996 4.388007 5.009823 2.840849 5.192242 2.452426 5.848751 2.450841 5.723760 1.414029 6.869861 1.414458 6.755538 7.554652 0.000000 5.356211 5.082335 5.268130 4.390191 5.244658 5.139808 2.847116 6.347959 2.449668 5.083682 2.450685 7.311666 1.411855 6.250087 1.415354 7.258547 7.277489 0.000000 2.508351 2.609932 3.291012 2.178313 1.101078 2.702448 3.522833 3.129379 4.089796 3.625073 4.659882 4.250652 5.491548 4.624334 5.925332 2.667453 4.887860 6.278949 0.000000 2.488556 3.431577 3.765324 2.252081 1.101380 2.807128 2.907303 3.867664 2.845177 3.077595 4.303618 4.854532 4.207721 4.249371 5.301312 3.383678 5.015129 5.269551 1.816029 0.000000 4.942232 2.279288 4.721572 2.719196 3.481446 2.160618 4.036019 1.093345 5.238197 3.426699 4.406424 2.192098 6.446549 3.917859 5.784843 5.358527 3.451676 6.681567 3.094303 4.238670 0.000000 3.214592 4.148212 4.192911 2.847664 2.693427 3.589745 2.192194 4.971626 1.096683 3.432629 3.443361 5.945301 2.163713 4.734671 3.914817 4.823934 5.853392 3.431817 3.752391 2.171043 5.447671 0.000000 4.916566 4.159593 5.607531 2.800419 3.319360 2.183551 2.735223 3.441318 2.708663 1.095789 3.673337 3.917621 3.639037 2.172909 4.398030 6.166204 3.439674 4.390679 3.965338 2.910639 4.331774 2.647635 0.000000 4.694119 2.463885 3.932232 2.692707 4.141039 3.344443 2.163272 3.937319 3.423851 4.125086 1.094288 5.055790 3.915086 5.207350 2.185502 6.197707 5.609135 3.448318 4.746691 4.792595 3.875723 4.340875 4.227606 0.000000 2.600371 1.031089 1.640724 2.008384 2.548692 3.306521 2.687662 3.707273 3.807264 4.548239 3.033425 5.118167 4.860958 5.756478 4.280377 3.631146 5.996882 5.060412 2.815153 3.586334 3.217921 4.183826 4.786803 2.782780 0.000000 7.151562 4.724396 7.186101 4.733044 5.383690 3.444003 5.874747 2.175515 6.880990 3.918326 6.223745 1.096104 8.015330 3.438300 7.450934 7.432288 2.179240 8.270534 4.929050 5.775678 2.527103 6.984868 5.013577 5.752581 5.708501 0.000000 5.081344 5.860033 5.644842 4.780692 5.041986 5.503034 3.449633 6.893686 2.177013 5.146938 3.917028 7.799184 1.096030 6.311124 3.437552 6.885498 7.555257 2.178682 6.136103 4.649441 7.376281 2.480656 4.174480 5.011014 5.785624 8.855483 0.000000 7.105479 5.854289 7.774175 4.760829 5.254117 3.445772 5.048619 3.920854 5.191591 2.175375 5.714005 3.438606 5.967657 1.095976 6.419477 8.006957 2.180322 6.540153 5.494980 4.853770 5.013690 5.077842 2.496409 5.986694 6.702384 4.346502 6.407687 0.000000 6.158851 4.846890 5.491879 4.712978 5.969594 5.360823 3.446510 6.206301 3.914296 5.637100 2.173135 7.155585 3.435833 6.673361 1.095896 7.946093 7.371584 2.180066 6.819310 6.336516 6.327830 5.010711 5.319448 2.517896 4.904439 7.932568 4.345500 7.144093 0.000000 2.505574 4.787235 3.769782 4.504550 3.038861 5.358397 5.388681 5.852879 5.467183 6.058537 6.575446 6.904801 6.683334 7.075413 7.616551 1.101295 7.456659 7.669374 2.735687 3.203652 5.693324 4.842077 6.092083 6.829837 4.424865 7.502018 7.028119 7.779887 8.555029 0.000000 2.456943 4.925629 3.074847 5.032877 3.874464 6.213567 5.710790 6.683476 5.897389 7.113820 6.645492 7.908914 6.943727 8.272111 7.590923 1.099378 8.629935 7.728576 3.744109 4.339527 6.298536 5.513566 7.115400 6.821073 4.228458 8.456148 7.345545 9.053044 8.410698 1.817640 0.000000 2.465448 3.729470 2.861878 4.012798 2.973513 4.953793 5.094369 5.150652 5.619819 6.012345 6.015852 6.325359 6.867350 7.040988 7.194545 1.099802 7.180929 7.572739 2.432066 3.697259 4.676899 5.319307 6.265111 5.993052 3.289539 6.769347 7.456660 7.926993 7.989722 1.827494 1.812520 0.000000 8.011495 6.076450 8.411783 5.483900 6.060992 3.936820 6.256656 3.446160 6.863691 3.444185 6.738904 2.182625 7.828002 2.181849 7.710359 8.540409 1.095974 8.215786 5.883749 6.011699 4.361804 6.842914 4.343888 6.601876 7.066365 2.514217 8.469158 2.514025 8.276841 8.385422 9.625494 8.144098 0.000000 6.311558 6.141497 6.195511 5.485840 6.311161 6.197085 3.942886 7.394452 3.443757 6.052356 3.444205 8.307716 2.179964 7.144262 2.183982 8.225280 8.205662 1.095779 7.357859 6.286843 7.738505 4.334045 5.307068 4.357041 6.081514 9.262696 2.513320 7.334638 2.515538 8.635816 8.628228 8.586047 9.098658 0.000000 C15H16O2S 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 0 0 0 244.22429999999986 AuxInfo=1/0/N:16,17,18,12,14,13,15,8,10,9,11,5,6,7,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,17.1,18.3/rA:34S3OO1CCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s1;s12s14;s13s15;s5;s5;s8;s9;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4409763 0.3274148 0.2279882 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= 10440 NPrTT= 52428 LenC2= 9504 LenP2D= 30636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1128.09775437001 -1127.25645412565 0.841300244364 -1128.05691062439 -0.800456498737 -1128.39201848201 -0.335107857624 -1128.56939787922 -0.177379397208 -1128.57195094550 -0.002553066283 -1128.58578938252 -0.013838437019 -1128.58710150065 -0.001312118129 -1128.58715265346 -0.000051152806 -1128.58716675972 -0.000014106258 -1128.58745117062 -0.000284410907 -1128.58745150228 -0.000000331660 -1128.58745161973 -0.000000117446 -1128.58745183965 -0.000000219922 -1128.58745187507 -0.000000035423 -1128.58745187724 -0.000000002161 -1128.58745187812 -0.000000000887 -1128.58745187814 -0.000000000015 -1128.58745187812 0.000000000015 -1128.58745188 19 1.123751598242e+03 -5.487998519089e+03 1.815314940853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907095. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.45D+02 8.58D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.07D+02 1.34D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.45D-01 7.24D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.03D-04 1.24D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.35D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.64D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.37D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.423 -10.816 192.575 1.876 -6.602 158.401 353.260 -36.816 335.470 -4.625 -24.771 369.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2717.400S Mon Mar 5 19:38:32 2018 -88.20021 -18.73980 -18.73265 -9.97953 -9.94861 -9.94240 -9.91524 -9.91434 -9.90790 -9.90635 -9.90574 -9.90516 -9.90459 -9.90420 -9.90380 -9.90258 -9.89789 -9.89716 -7.79663 -5.81731 -5.81551 -5.80908 -0.91887 -0.88024 -0.78074 -0.77139 -0.73986 -0.70828 -0.67396 -0.67266 -0.67013 -0.66355 -0.60297 -0.57189 -0.54922 -0.54115 -0.53598 -0.50821 -0.47359 -0.45888 -0.43810 -0.43012 -0.42299 -0.41510 -0.40723 -0.40220 -0.39529 -0.39263 -0.38283 -0.37290 -0.36973 -0.36948 -0.35998 -0.35537 -0.32586 -0.31809 -0.31710 -0.30939 -0.30469 -0.29790 -0.29662 -0.27243 -0.23359 -0.22468 -0.22327 -0.21694 -0.21023 -0.20724 -0.19423 -0.05349 -0.04501 -0.04193 -0.03778 -0.03385 -0.02419 -0.01509 0.06058 0.08044 0.08871 0.09707 0.10160 0.10838 0.11491 0.12001 0.13008 0.13289 0.13764 0.14201 0.14711 0.15332 0.15852 0.17023 0.17469 0.18403 0.19067 0.20055 0.20376 0.21103 0.22407 0.22560 0.23564 0.24316 0.25106 0.25302 0.25917 0.26411 0.26890 0.27765 0.28133 0.28258 0.29397 0.30254 0.31904 0.32158 0.33340 0.34187 0.34695 0.35481 0.35848 0.36587 0.36752 0.37597 0.38143 0.39159 0.39647 0.39958 0.40428 0.41307 0.41926 0.42563 0.42751 0.43741 0.44794 0.46008 0.47066 0.47376 0.48368 0.48697 0.49147 0.51631 0.52814 0.53284 0.54813 0.56584 0.58642 0.59954 0.60534 0.62216 0.62849 0.63125 0.64670 0.65582 0.66998 0.67138 0.69866 0.70350 0.72266 0.73935 0.74640 0.76711 0.77781 0.81763 0.85703 0.87140 0.87432 0.88939 0.90383 0.91794 0.92313 0.93701 0.94180 0.96088 0.98070 0.99231 1.01466 1.02429 1.04601 1.05413 1.06396 1.07469 1.08671 1.12183 1.14110 1.16275 1.17256 1.18682 1.19095 1.20444 1.26033 1.30180 1.32358 1.33161 1.37718 1.41350 1.46972 1.50584 1.56122 1.82411 5.07195 5.11188 5.17713 7.38689 22.29575 22.38832 22.51120 22.53787 22.55997 22.56061 22.57726 22.59278 22.64939 22.68243 22.68351 22.69482 22.70150 22.77810 22.79379 41.44692 41.61174 191.62911 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 32 33 34 S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.676804 -0.478171 -0.626272 0.017454 -0.808518 0.393066 0.404640 -0.395851 -0.390104 -0.387782 -0.369093 -0.222986 -0.248680 -0.238141 -0.224480 -0.797649 -0.240202 -0.239209 0.311956 0.275842 0.294926 0.223814 0.255393 0.277271 0.368610 0.225343 0.223548 0.224267 0.225811 0.248997 0.276059 0.288059 0.227343 0.227935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O C C C C C C C C C C C C C C C 0.676804 -0.109561 -0.626272 0.017454 -0.220720 0.393066 0.404640 -0.100925 -0.166290 -0.132389 -0.091822 0.002357 -0.025132 -0.013874 0.001331 0.015466 -0.012859 -0.011274 0.00000 1.77420703e-01 -7.73139206e-01 -1.80197326e+00 2.07423332e+02 -1.08156384e+01 1.92574835e+02 1.87605029e+00 -6.60192150e+00 1.58400735e+02 -11.1710 -0.5441 -0.0006 0.0014 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