Gaussian 09 GINC-KIMIK2081 CBGUSER 000013746 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.1634609999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,5,6,3,4,2,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1,18.4/rA:31SP4OOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10413.inp" -scrdir="/scratch/" chk=000013746.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013746 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 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 5 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 2 11 3 4 6 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1013 1.802 1.6261 1.6257 1.507 1.4175 1.4172 1.2272 1.3678 1.4531 1.386 1.2497 1.3988 1.4628 1.3882 1.3983 1.0945 1.0949 1.4001 1.3933 1.0861 1.3967 1.0876 1.3932 1.086 1.086 1.0928 1.0931 1.0925 1.0926 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 8 8 11 7 8 12 12 13 1 1 1 7 7 20 5 5 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 26 26 27 4 4 4 29 29 30 1 2 2 2 2 2 2 3 4 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 3 4 6 4 6 6 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.2211 109.1728 110.6918 110.1639 102.8209 112.1771 111.6012 118.7844 120.0633 114.6471 123.8365 121.5161 122.082 119.7931 116.8089 121.6894 121.5018 110.7551 108.6409 110.1448 109.4379 109.504 108.3126 125.5144 119.6222 114.8634 122.6159 118.9267 118.4574 119.4297 121.3965 119.1738 120.7023 120.1745 119.1233 119.8956 120.0565 120.0479 120.0133 119.9568 120.0298 108.6391 110.0418 110.3117 108.9804 108.942 109.8913 111.1294 108.5788 109.5819 108.8787 109.7838 108.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 4 6 1 3 6 2 2 2 2 2 2 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 11 11 11 3 3 3 4 4 4 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 4 6 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 5 10 5 10 13 10 15 5 7 5 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 -176.4037 -63.9173 59.9948 179.9968 59.7702 -58.7161 177.5978 60.0308 -60.0014 -56.9127 59.5745 -179.9962 175.2463 56.0095 -65.4038 -43.0988 -162.8249 78.4091 -179.9761 -0.1696 89.807 -150.4431 -31.8575 -90.0045 29.7454 148.331 -179.8181 0.1543 -0.0243 179.9481 0.0662 0.0346 179.988 179.9221 -0.052 -0.0611 179.9648 -0.0379 -179.9915 179.9453 -0.0083 179.9855 -0.0116 0.0031 -179.994 -179.944 0.037 0.0114 179.9924 -0.0009 179.9989 179.9963 -0.0039 -0.0094 179.983 -179.9906 0.0018 0.004 -179.9884 -179.9958 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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= 10731 NPrTT= 53734 LenC2= 8758 LenP2D= 27057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.81D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00114 0.00221 0.00522 0.00860 0.01205 0.01394 0.01700 0.01866 0.01921 0.02001 0.02074 0.02110 0.02124 0.02148 0.02155 0.02167 0.02179 0.02274 0.04242 0.05826 0.07273 0.09043 0.10205 0.10408 0.10787 0.10964 0.11174 0.12133 0.13021 0.13738 0.14518 0.15423 0.15802 0.15883 0.15956 0.16002 0.16006 0.16035 0.16125 0.16187 0.16714 0.16888 0.20500 0.21251 0.22001 0.22614 0.22955 0.24474 0.24681 0.24905 0.25039 0.25220 0.25274 0.26395 0.26725 0.31338 0.34227 0.34311 0.34441 0.34480 0.34501 0.34554 0.34603 0.34704 0.35113 0.35254 0.35272 0.35279 0.36129 0.38660 0.40174 0.41073 0.42087 0.42575 0.43216 0.44850 0.45008 0.46053 0.46125 0.46526 0.47116 0.47275 0.48482 0.70035 0.77523 0.93587 RFO step: Lambda=-9.19296122D-09. 1 2 0.00085778 0.00000081 0.00000075 0.00000001 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 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 4.35754 3.64565 3.28178 3.25946 2.99842 2.80655 2.81480 2.38990 2.73051 2.74773 2.69444 2.46059 2.68708 2.78384 2.70061 2.67723 2.07889 2.07201 2.68292 2.65817 2.06804 2.65493 2.06720 2.69079 2.06908 2.06891 2.07855 2.08550 2.08623 2.08529 2.07939 2.08226 1.69629 1.67884 1.86548 2.07354 1.83574 2.03779 1.94220 2.06238 2.09485 1.97118 2.20339 2.10822 2.06876 2.10966 2.07949 2.11299 2.09070 1.91386 1.87902 1.88742 1.91797 1.89492 1.97000 2.11842 2.19621 1.96854 2.13637 2.04755 2.09926 2.08828 2.06974 2.12517 2.08365 2.06662 2.13292 2.10270 2.09188 2.08861 2.10179 2.09208 2.08932 1.81781 1.93730 1.93556 1.92927 1.92743 1.91490 1.92800 1.81223 1.91645 1.93107 1.94758 1.92403 -2.95202 -1.06795 1.14601 2.61306 0.52687 -1.60674 -2.35437 2.01945 -0.14324 -0.92893 0.84233 3.06451 3.01709 0.94066 -1.19271 -0.86548 -2.93626 1.28985 -3.12236 -0.01080 1.65911 -2.56192 -0.39962 -1.45428 0.60787 2.77018 -3.12811 0.01877 -0.01872 3.12816 0.00088 -0.00134 -3.13985 3.12946 -0.01771 -0.00724 3.12878 0.01051 -3.13425 -3.13591 0.00251 3.13550 -0.00587 -0.00117 3.14065 3.13693 -0.00415 -0.00165 3.14045 -0.00100 3.14109 3.14036 -0.00074 -0.00052 3.14141 3.14054 -0.00071 0.00187 -3.14007 -3.14021 0.00104 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00004 -0.00003 0.00006 0.00003 -0.00001 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00042 -0.00038 -0.00038 0.00009 0.00011 0.00011 -0.00078 -0.00080 -0.00085 0.00050 0.00044 0.00051 -0.00067 -0.00071 -0.00070 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 -0.00013 -0.00014 -0.00010 -0.00012 -0.00013 -0.00010 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00015 0.00002 0.00000 -0.00003 0.00001 0.00007 -0.00001 -0.00015 0.00006 0.00004 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00017 -0.00008 -0.00015 -0.00003 0.00000 0.00009 -0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00004 0.00001 -0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00009 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00006 0.00005 0.00003 0.00001 -0.00003 -0.00002 -0.00008 0.00011 0.00005 0.00007 0.00023 0.00026 0.00017 -0.00048 -0.00033 -0.00029 -0.00152 -0.00154 -0.00149 -0.00012 -0.00017 -0.00014 -0.00010 -0.00001 0.00044 0.00053 0.00041 0.00035 0.00045 0.00033 -0.00004 -0.00001 0.00005 0.00009 -0.00001 0.00004 0.00005 0.00007 0.00003 -0.00001 -0.00005 -0.00005 -0.00007 0.00003 0.00001 0.00008 0.00008 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00004 -0.00006 0.00001 0.00007 -0.00001 -0.00014 0.00003 0.00004 0.00000 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00010 0.00008 -0.00004 -0.00017 0.00003 0.00003 0.00008 -0.00001 -0.00012 0.00005 0.00002 -0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00001 -0.00001 -0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00011 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00007 0.00005 0.00003 0.00001 -0.00045 -0.00040 -0.00046 0.00019 0.00015 0.00018 -0.00055 -0.00054 -0.00069 0.00003 0.00012 0.00022 -0.00219 -0.00225 -0.00218 -0.00016 -0.00021 -0.00018 -0.00010 -0.00002 0.00031 0.00040 0.00031 0.00023 0.00032 0.00023 -0.00003 0.00002 0.00006 0.00011 -0.00001 0.00004 0.00006 0.00006 0.00000 -0.00002 -0.00007 -0.00003 -0.00005 0.00004 0.00002 0.00007 0.00006 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 4.35755 3.64558 3.28178 3.25950 2.99836 2.80656 2.81487 2.38989 2.73037 2.74776 2.69449 2.46059 2.68713 2.78385 2.70063 2.67721 2.07889 2.07202 2.68290 2.65819 2.06804 2.65495 2.06720 2.69077 2.06909 2.06891 2.07855 2.08550 2.08622 2.08528 2.07939 2.08227 1.69618 1.67892 1.86544 2.07337 1.83577 2.03782 1.94228 2.06237 2.09473 1.97123 2.20342 2.10816 2.06879 2.10964 2.07948 2.11299 2.09070 1.91387 1.87909 1.88743 1.91796 1.89490 1.96994 2.11842 2.19622 1.96853 2.13636 2.04757 2.09926 2.08827 2.06975 2.12517 2.08364 2.06664 2.13291 2.10270 2.09187 2.08861 2.10180 2.09206 2.08932 1.81783 1.93735 1.93545 1.92929 1.92747 1.91488 1.92799 1.81221 1.91638 1.93111 1.94761 1.92404 -2.95248 -1.06834 1.14555 2.61325 0.52702 -1.60656 -2.35492 2.01891 -0.14393 -0.92890 0.84244 3.06474 3.01490 0.93842 -1.19489 -0.86564 -2.93647 1.28967 -3.12245 -0.01082 1.65942 -2.56153 -0.39931 -1.45405 0.60819 2.77041 -3.12814 0.01879 -0.01866 3.12827 0.00087 -0.00130 -3.13979 3.12951 -0.01770 -0.00726 3.12871 0.01047 -3.13430 -3.13588 0.00253 3.13557 -0.00581 -0.00117 3.14064 3.13689 -0.00418 -0.00168 3.14044 -0.00100 3.14107 3.14036 -0.00075 -0.00051 3.14143 3.14054 -0.00071 0.00187 -3.14007 -3.14021 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005853 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.748746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 4 5 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 2 11 3 4 6 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.3059 1.9292 1.7366 1.7248 1.5867 1.4852 1.4895 1.2647 1.4449 1.454 1.4258 1.3021 1.4219 1.4731 1.4291 1.4167 1.1001 1.0965 1.4197 1.4066 1.0944 1.4049 1.0939 1.4239 1.0949 1.0948 1.0999 1.1036 1.104 1.1035 1.1004 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 8 8 11 7 8 12 12 13 1 1 1 7 7 20 5 5 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 26 26 27 4 4 4 29 29 30 1 2 2 2 2 2 2 3 4 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 3 4 6 4 6 6 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 97.19 96.1904 106.8842 118.805 105.1804 116.7568 111.2799 118.1656 120.0259 112.9403 126.2451 120.7923 118.5314 120.8744 119.146 121.0653 119.7881 109.6562 107.66 108.1415 109.8915 108.571 112.8728 121.3765 125.8335 112.7892 122.4051 117.3162 120.2785 119.6495 118.5871 121.7634 119.3842 118.4083 122.2075 120.4759 119.8558 119.6683 120.4236 119.8674 119.709 104.153 110.999 110.8992 110.5391 110.4337 109.7155 110.4661 103.8332 109.8043 110.6419 111.5883 110.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 2 2 2 1 4 6 1 3 6 2 2 2 2 2 2 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 11 11 11 3 3 3 4 4 4 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 4 6 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 5 10 5 10 13 10 15 5 7 5 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -169.1385 -61.1888 65.6616 149.7174 30.1872 -92.0592 -134.8955 115.7061 -8.2073 -53.2236 48.2618 175.5836 172.8666 53.896 -68.3371 -49.5883 -168.2355 73.9028 -178.8979 -0.6191 95.0601 -146.7875 -22.8963 -83.3241 34.8284 158.7196 -179.2276 1.0755 -1.0728 179.2303 0.0503 -0.0765 -179.9002 179.3046 -1.0145 -0.4151 179.2657 0.602 -179.5794 -179.6746 0.144 179.6507 -0.3364 -0.0672 179.9457 179.733 -0.238 -0.0947 179.9344 -0.0572 179.9709 179.9295 -0.0424 -0.0301 179.9897 179.9397 -0.0405 0.1071 -179.9126 -179.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1634609999998 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,5,6,3,4,2,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1,18.4/rA:31SP4OOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101316 0.000000 3.050234 1.626060 0.000000 3.077785 1.625747 2.541723 0.000000 3.694212 5.211151 6.304358 5.083194 0.000000 2.978210 1.507001 2.600979 2.591913 6.068677 0.000000 2.686031 4.438139 5.691732 4.944342 2.324424 4.846364 0.000000 3.384911 5.131073 6.326834 5.921009 3.569367 5.252691 1.367762 0.000000 4.473899 6.330092 7.448686 7.106390 4.031958 6.484654 2.290897 1.249692 0.000000 4.699562 6.608848 7.689981 6.918943 2.328186 7.204387 2.401172 2.769228 2.444749 0.000000 1.802029 3.106632 4.513925 3.595347 2.868497 3.483781 1.453120 2.374875 3.552300 3.769009 0.000000 3.488102 5.261128 6.413671 5.471353 1.227188 5.917321 1.385965 2.429565 2.804777 1.462822 2.477502 0.000000 5.044994 7.003219 8.086935 7.568935 3.547151 7.383183 2.671719 2.292447 1.398755 1.388190 4.119230 2.428713 0.000000 5.802561 7.673898 8.678531 7.808094 2.806633 8.401176 3.703829 4.166356 3.724454 1.398292 4.967810 2.498815 2.431221 0.000000 6.378084 8.370723 9.398918 8.959486 4.719439 8.734186 4.071235 3.550930 2.410667 2.395753 5.516459 3.715604 1.400101 2.786257 0.000000 6.988298 8.933858 9.907035 9.158585 4.196701 9.602818 4.809544 4.966380 4.206750 2.410611 6.171941 3.764707 2.808418 1.393296 2.416260 0.000000 7.234913 9.241728 10.230694 9.671530 4.980818 9.750592 4.955771 4.721185 3.696520 2.774764 6.400836 4.236971 2.430612 2.411893 1.396684 1.393185 0.000000 4.404763 2.621632 1.417465 3.035487 7.514350 3.168105 6.980810 7.625067 8.781683 9.027043 5.710192 7.704526 9.448571 9.998626 10.777631 11.257093 11.611328 0.000000 3.494465 2.638148 3.052838 1.417176 4.809296 3.906361 5.265304 6.410675 7.493012 6.869398 4.140320 5.455759 7.718819 7.547055 9.065145 8.917661 9.598896 3.564848 0.000000 2.388717 3.221568 4.684582 3.177715 2.553551 3.736290 2.089959 3.247159 4.326238 4.029317 1.094466 2.608567 4.656626 5.037348 6.043206 6.338744 6.764195 5.755618 3.586610 0.000000 2.409391 3.234267 4.738652 3.870891 3.837880 3.106180 2.091124 2.477655 3.706824 4.453982 1.094913 3.317328 4.545678 5.733406 5.897944 6.849413 6.919108 5.820318 4.717880 1.774749 0.000000 5.940389 7.676778 8.640518 7.605446 2.556969 8.531133 4.111554 4.848456 4.613276 2.171947 5.174216 2.750966 3.418848 1.086149 3.872349 2.143915 3.390943 9.905328 7.177047 5.036520 6.039761 0.000000 6.915342 8.882953 9.895302 9.606318 5.673890 9.111406 4.693424 3.884691 2.638645 3.386926 6.087868 4.588774 2.161896 3.873717 1.087562 3.395531 2.147571 11.270048 9.821756 6.727327 6.319940 4.959750 0.000000 7.881049 9.795154 10.726014 9.919483 4.877404 10.536908 5.792005 6.033301 5.292721 3.397523 7.105872 4.647977 3.894435 2.153239 3.400971 1.086017 2.153047 12.059717 9.564063 7.180810 7.829257 2.466702 4.290552 0.000000 8.267872 10.291274 11.254065 10.751550 6.050017 10.775966 6.007597 5.672126 4.564464 3.860792 7.457834 5.322868 3.412201 3.396687 2.155247 2.152875 1.086042 12.643668 10.673905 7.841661 7.937775 4.286443 2.468318 2.480490 0.000000 5.080602 3.541959 2.047816 4.024726 8.237804 4.121709 7.737475 8.338023 9.443480 9.689633 6.552319 8.423925 10.093109 10.626215 11.380317 11.849854 12.195300 1.092795 4.330569 6.661792 6.715468 10.531215 11.854849 12.631697 13.204200 0.000000 4.764824 2.842535 2.065414 3.401325 8.007596 2.823984 7.225630 7.746670 8.934789 9.416244 5.896782 8.094109 9.729182 10.479066 11.065502 11.723290 11.990089 1.093056 4.252406 5.998119 5.801489 10.457381 11.486602 12.578232 13.018421 1.779318 0.000000 4.771045 2.918915 2.068322 2.704261 7.467072 3.601112 7.220975 8.017902 9.190981 9.198647 5.911904 7.816951 9.756013 10.084468 11.111056 11.395575 11.863693 1.092526 3.032073 5.752064 6.091660 9.882660 11.682820 12.145131 12.918691 1.778461 1.789134 0.000000 3.628686 2.795940 2.608624 2.078070 5.326953 4.197786 5.733610 6.809426 7.856930 7.274021 4.681784 5.926133 8.087234 7.932247 9.399511 9.264729 9.927494 3.101444 1.092565 4.320932 5.301388 7.575832 10.135444 9.897996 10.982682 3.646980 3.996054 2.641759 0.000000 4.549780 3.534566 3.882399 2.046836 5.458492 4.625159 6.127350 7.317936 8.396008 7.640809 5.003084 6.226569 8.565876 8.225117 9.905501 9.611248 10.373749 4.070145 1.092828 4.298584 5.524287 7.756822 10.699042 10.196020 11.449576 4.815523 4.710879 3.283852 1.777817 0.000000 3.199933 3.034205 3.694849 2.059255 3.781928 4.323149 4.538202 5.782147 6.782814 5.919728 3.607604 4.531264 6.864356 6.515828 8.182907 7.892541 8.634078 4.468901 1.092746 2.961833 4.366835 6.104014 8.996343 8.508419 9.706422 5.208707 5.144595 4.064015 1.787734 1.777578 0.000000 0.9779762 0.1317882 0.1226489 -18.73227 -14.11181 -14.10281 -14.06351 -10.03310 -9.99073 -9.96970 -9.96058 -9.95856 -9.94953 -9.93882 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97770 1.00791 1.08538 0.84781 1.78951 1.81181 1.79607 0.21133 0.20807 0.21109 0.59751 0.88007 0.67230 0.37786 0.91758 0.53477 0.74224 1.22732 0.95336 1.02701 1.03119 0.32653 1.83183 1.83344 1.83004 0.16335 0.16426 0.16548 0.60753 0.60253 0.56412 0.38661 0.23815 0.26279 1.13218 0.85963 0.92070 0.92604 0.99282 1.32116 1.17872 0.21099 0.52752 0.43117 1.13224 0.85955 0.92483 0.93297 1.29025 0.99001 1.19998 0.50354 0.18462 0.45084 1.13245 0.85923 0.97156 0.84470 1.28873 1.08010 1.03459 0.41315 0.23692 0.36432 1.13258 0.85912 0.95820 0.99277 1.18744 1.05376 1.13353 0.46551 0.36994 0.42654 1.15926 0.83084 0.83956 0.69215 0.97766 0.95338 1.14001 0.13391 0.04815 0.41526 1.16012 0.82978 0.92961 0.78167 1.00884 0.96765 0.84783 0.07231 0.15396 0.23334 1.15988 0.82996 0.91035 0.77038 0.89303 1.14915 0.85732 0.00129 0.24780 0.24014 1.17424 0.81376 0.75637 0.43699 0.91158 0.94088 0.80584 0.00428 -0.16279 0.21478 1.17419 0.81420 0.72515 0.80482 0.75828 1.04111 0.88345 0.02056 0.30519 0.11895 1.17436 0.81394 0.79244 0.12824 0.92580 0.85763 0.77675 0.08814 0.05098 0.16081 1.17427 0.81379 0.76730 0.35617 0.92800 0.89324 0.81268 -0.03566 0.04108 0.21011 1.17435 0.81400 0.75622 0.54376 0.91746 0.96107 0.74996 0.03341 0.16472 0.19674 1.17437 0.81402 0.75852 0.52960 0.91228 0.96290 0.74886 0.05143 0.14672 0.20445 1.17439 0.81409 0.75976 0.52226 0.93028 0.94359 0.74845 0.04879 0.06034 0.21986 1.17440 0.81412 0.76013 0.51128 0.94626 0.92311 0.75159 0.14711 -0.05215 0.22635 1.17428 0.81437 0.74920 0.66112 0.68268 0.99033 0.99265 0.04580 0.17999 0.20624 1.17426 0.81440 0.74829 0.66239 0.98513 0.75005 0.93824 0.20968 0.06228 0.17292 0.50576 0.17668 0.50414 0.14694 0.51236 0.20504 0.51365 0.21842 0.51828 0.23298 0.51807 0.23388 0.51443 0.23946 0.51426 0.22912 0.51875 0.24892 0.51720 0.24654 0.51457 0.23575 0.51553 0.23173 2.8070 4.7977 1.2408 5.6953 -86.2494 -133.0609 -129.5560 -12.2483 -5.6870 -0.5801 30.0393 -16.7721 -13.2672 -12.2483 -5.6870 -0.5801 181.2580 50.3266 -21.8082 61.3185 87.6495 83.5449 64.9089 1.1901 3.6034 9.2786 -7624.8616 -1162.3998 -420.9473 -218.9759 -200.0085 -67.0695 -7.8622 12.5447 6.6230 -1716.8424 -1784.1537 -267.2091 -37.7158 16.9090 -21.5580 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 0 289.1634609999998 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;18,19,6,3,4,2/E:;(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;3.1/rA:31S1POOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305913 0.000000 3.032625 1.736644 0.000000 3.256165 1.724833 2.749498 0.000000 3.592194 4.516336 5.480577 3.814044 0.000000 3.370558 1.586695 2.831013 2.734803 5.637381 0.000000 2.779055 4.454962 5.609298 4.586088 2.347374 5.226486 0.000000 3.550513 5.468153 6.562584 5.877777 3.698037 6.052059 1.444925 0.000000 4.637836 6.646921 7.642779 6.934297 4.171219 7.324657 2.362312 1.302087 0.000000 4.718273 6.381976 7.286358 6.082567 2.439459 7.396148 2.414617 2.857359 2.498448 0.000000 1.929194 3.186313 4.540198 3.554578 2.833813 3.791005 1.454034 2.416572 3.619462 3.782756 0.000000 3.508390 4.959339 5.972168 4.640407 1.264679 5.966229 1.425839 2.560665 2.909900 1.473147 2.503978 0.000000 5.141814 7.063542 7.985567 7.047910 3.692411 7.938053 2.722362 2.370138 1.421940 1.429100 4.169919 2.502635 0.000000 5.810213 7.299948 8.086490 6.746233 2.950605 8.422807 3.740201 4.271283 3.779652 1.416727 5.006495 2.516182 2.461931 0.000000 6.485986 8.457801 9.308249 8.412351 4.902737 9.353164 4.141192 3.629901 2.427019 2.470626 5.585887 3.808795 1.419740 2.848762 0.000000 7.011057 8.640052 9.380029 8.145597 4.353485 9.751485 4.852282 5.061903 4.243805 2.440786 6.217348 3.797967 2.822607 1.406643 2.455070 0.000000 7.300845 9.152268 9.929631 8.886562 5.159088 10.166239 5.012396 4.805178 3.716777 2.829661 6.459227 4.302530 2.438619 2.457197 1.404927 1.423904 0.000000 4.292210 2.767041 1.485161 3.837230 6.929537 3.159861 6.939452 7.797548 8.927648 8.733648 5.764926 7.406912 9.373488 9.565675 10.702834 10.856814 11.374475 0.000000 3.603273 2.786563 3.185846 1.489526 3.316484 4.114558 4.700067 6.078494 6.941625 5.648934 4.061902 4.347720 6.784157 6.055591 8.049786 7.431504 8.323640 4.446241 0.000000 2.493932 2.949105 4.472298 2.844139 2.535839 3.525858 2.100696 3.295973 4.397584 4.066444 1.100102 2.652334 4.723089 5.106603 6.130675 6.413047 6.846826 5.695280 3.443971 0.000000 2.498252 3.611154 5.034028 4.252443 3.856052 3.789552 2.081331 2.429557 3.720626 4.477121 1.096461 3.371931 4.574976 5.791769 5.942018 6.904912 6.968356 6.080074 4.991399 1.830336 0.000000 5.883279 7.089316 7.822729 6.311444 2.646360 8.276750 4.112566 4.932576 4.659048 2.165286 5.174936 2.717260 3.445238 1.094360 3.942927 2.190196 3.460039 9.303180 5.472588 5.072256 6.075106 0.000000 7.013565 9.075858 9.930827 9.184750 5.835161 9.877846 4.735377 3.910982 2.610141 3.450123 6.125823 4.667255 2.165655 3.942284 1.093913 3.460638 2.192880 11.274919 8.920705 6.779870 6.317098 5.036235 0.000000 7.896010 9.417074 10.090654 8.789706 5.038321 10.581563 5.843099 6.139570 5.338483 3.433958 7.160209 4.683349 3.917480 2.170463 3.441782 1.094913 2.183970 11.574777 7.951928 7.266908 7.899928 2.527868 4.363993 0.000000 8.345308 10.233604 10.977440 9.974186 6.235545 11.247814 6.076225 5.764375 4.594096 3.924424 7.527621 5.397339 3.433085 3.444037 2.168967 2.184334 1.094820 12.419098 9.380157 7.933269 7.997153 4.362279 2.533293 2.508449 0.000000 4.833301 3.653297 2.052896 4.624950 7.464619 4.227470 7.544466 8.370489 9.427494 9.185188 6.488547 7.937322 9.821350 9.952048 11.094764 11.196652 11.720571 1.099922 4.953472 6.496352 6.864542 9.680434 11.664488 11.876314 12.735052 0.000000 4.334015 2.972967 2.144372 4.359582 7.329638 2.924130 6.992831 7.691824 8.869701 8.977863 5.745605 7.657635 9.474673 9.935035 10.813382 11.203780 11.602651 1.103600 5.180295 5.791693 5.863250 9.776072 11.296181 11.993758 12.643587 1.810947 0.000000 5.003531 3.086253 2.143423 3.787224 7.268362 3.247960 7.486294 8.446391 9.602730 9.260527 6.256108 7.877145 9.996580 10.033140 11.352219 11.369733 11.973273 1.103986 4.482422 6.002967 6.583566 9.680411 11.974961 12.047266 13.036148 1.810109 1.805199 0.000000 3.809218 2.965863 2.714045 2.141447 4.102589 4.394252 5.358736 6.659571 7.506758 6.276493 4.718399 5.047814 7.366018 6.654234 8.596156 7.980884 8.859489 3.907743 1.103486 4.278467 5.624878 6.080850 9.446204 8.473512 9.892244 4.209892 4.783361 4.001231 0.000000 4.636475 3.652092 4.096425 2.052623 3.705641 4.772409 5.396971 6.823076 7.631947 6.117283 4.829151 4.878461 7.355406 6.346588 8.574934 7.713249 8.724181 5.204953 1.100366 4.044331 5.745154 5.621756 9.502243 8.126191 9.762319 5.721108 5.985486 5.041028 1.812343 0.000000 3.202785 3.142794 3.695210 2.131901 2.291491 4.535876 3.831795 5.224183 5.982350 4.570876 3.471821 3.320424 5.731935 4.974466 6.970664 6.347247 7.225154 5.101616 1.101885 2.968311 4.508757 4.439435 7.860081 6.898107 8.280595 5.572053 5.734611 5.315172 1.823893 1.806610 0.000000 0.8189330 0.1398943 0.1288816 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= 216 216 216 216 216 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 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 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= 10731 NPrTT= 53734 LenC2= 8864 LenP2D= 27283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.39D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1590.79905541871 -1589.48873284986 1.310322568841 -1590.58319628232 -1.094463432455 -1591.18400791675 -0.600811634427 -1591.27616307407 -0.092155157326 -1591.37465059251 -0.098487518435 -1591.37941226963 -0.004761677121 -1591.38147372193 -0.002061452303 -1591.38158642215 -0.000112700221 -1591.38161079213 -0.000024369979 -1591.38161405298 -0.000003260852 -1591.38172528424 -0.000111231256 -1591.38172543015 -0.000000145913 -1591.38172564309 -0.000000212939 -1591.38172585804 -0.000000214950 -1591.38172590781 -0.000000049763 -1591.38172590873 -0.000000000923 -1591.38172590881 -0.000000000079 -1591.38172590886 -0.000000000053 -1591.38172590889 -0.000000000026 -1591.38172591 20 1.587570731558e+03 -7.170105640742e+03 2.280695118585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10436486e+00 1.88756985e+00 4.88150925e-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 16 15 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028251856 0.007153410 0.075170193 0.007373800 -0.013577121 -0.007238797 0.013469836 0.009426393 0.058874972 -0.012840117 0.024413093 -0.040109983 -0.038395016 0.047556027 -0.009725202 -0.017865400 -0.064904567 -0.052507311 -0.020772241 0.015173475 -0.003014324 -0.058324640 -0.043910918 -0.012640102 0.048845453 -0.019631249 0.010764710 -0.014916689 0.004081538 -0.003903358 0.005839999 0.000749850 -0.041827184 0.033250024 0.003279358 0.009086245 0.023844436 -0.005726755 0.005968123 0.001876120 0.011968387 0.000180487 0.015294591 -0.014131989 0.003713819 0.001251003 0.014315600 0.000170136 0.006463673 -0.013621357 0.001586099 -0.029199072 -0.000142692 -0.001573993 0.004703398 0.028204366 0.006023572 0.003846318 0.004644135 -0.002710658 0.002404220 -0.004950673 0.000289084 -0.006845400 0.002750718 -0.001588576 -0.001943383 -0.005976352 -0.000334547 0.003379424 0.004987948 0.000727273 0.005463868 -0.001976552 0.001261599 0.001341183 -0.000502507 0.006007947 -0.004446791 -0.005294282 -0.005221156 -0.004921809 0.006852480 -0.005108739 -0.001740331 0.002354399 0.009657296 -0.002981770 0.001654497 -0.004496130 0.008293457 0.004781339 0.002518504 0.075170193 0.020832924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1591.45095499774 -1591.45099214799 -0.000037150252 -1591.45091148683 0.000080661166 -1591.45090281498 0.000008671850 -1591.45091309495 -0.000010279968 -1591.45091296691 0.000000128037 -1591.45091326590 -0.000000298990 -1591.45091329224 -0.000000026344 -1591.45091329322 -0.000000000975 -1591.45091329358 -0.000000000364 -1591.45091329364 -0.000000000055 -1591.45091329361 0.000000000030 -1591.45091329 12 1.585419409378e+03 -7.114202178970e+03 2.254638105862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.107688 -76.505041 -18.802859 -18.801739 -18.772894 -18.758924 -14.111798 -14.104744 -14.070679 -10.041048 -9.986131 -9.983266 -9.962436 -9.956847 -9.949353 -9.948667 -9.947132 -9.947068 -9.943657 -7.707750 -6.475611 -5.730961 -5.727332 -5.716443 -4.692312 -4.691590 -4.691104 -1.020328 -0.976908 -0.971891 -0.935132 -0.888705 -0.883779 -0.825004 -0.748202 -0.741293 -0.714826 -0.666711 -0.654382 -0.640945 -0.633199 -0.600857 -0.582605 -0.546709 -0.529669 -0.510009 -0.475501 -0.463140 -0.458998 -0.451371 -0.435675 -0.427125 -0.419675 -0.414905 -0.410245 -0.402274 -0.399425 -0.393263 -0.385358 -0.377314 -0.371498 -0.364504 -0.352834 -0.352289 -0.334467 -0.319308 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0.927761 0.934666 0.942377 0.948352 0.959121 0.992015 1.006015 1.022554 1.033021 1.067642 1.094034 1.098261 1.101402 1.113747 1.128118 1.143354 1.165254 1.199818 1.253619 1.264505 1.297764 1.396598 1.432228 1.442557 1.468581 1.516852 1.641126 1.700008 4.607635 4.675347 4.740002 5.119510 5.135682 5.198987 6.194697 7.350705 22.231542 22.464743 22.476146 22.502591 22.516171 22.536716 22.563644 22.639680 22.647336 22.736756 31.344810 31.439792 31.525699 41.425155 41.443415 41.502911 41.540580 166.548662 191.580550 121.096161 106.132866 29.118425 29.118123 29.117009 29.119011 22.047674 22.044835 22.044741 15.955731 15.957431 15.953106 15.951958 15.959749 15.955940 15.955651 15.954084 15.954871 15.958592 18.393835 15.607276 17.454265 17.460329 17.475001 14.673474 14.672486 14.675262 2.045570 2.526093 2.520364 2.688510 2.840259 2.159899 1.631660 1.746513 1.752367 1.864919 1.854928 1.849985 1.903328 1.681799 1.879539 1.611767 1.378291 2.204150 1.619263 1.492130 1.704863 1.401785 1.392818 1.446894 1.484899 1.297095 1.577823 1.350207 1.507498 1.285972 1.644333 1.687106 1.770070 1.509314 1.511258 1.588128 1.523664 1.719747 1.895637 2.126426 2.090025 1.531359 1.354662 2.104205 2.209257 2.247980 2.210168 2.215484 1.928520 2.298635 2.034651 1.953349 2.001387 2.842344 1.760768 2.144409 2.263272 2.535584 2.369611 2.147776 2.859839 1.911948 1.929490 1.705021 1.937437 1.639938 1.683190 1.369163 1.416057 1.613195 1.438489 1.794051 1.419046 1.559167 1.172760 1.361639 1.241731 1.468323 1.296698 1.528968 1.695888 1.197930 1.572060 1.493011 1.395527 1.616599 1.566437 1.426316 1.569330 1.371458 1.867776 1.665605 1.940860 1.780812 1.907538 1.387529 2.057990 2.016452 1.842659 1.750007 2.041555 1.728206 1.516146 2.125141 2.062228 2.455167 2.253884 1.660978 2.191535 2.409853 2.031771 2.723236 2.220838 2.232042 1.935257 2.688960 2.458283 2.531950 2.018549 2.247174 2.247250 2.164052 2.412148 3.400874 2.463350 2.100565 2.521104 2.330952 2.492800 2.116205 2.407392 2.365923 2.656019 2.587082 2.632602 2.545721 2.484366 2.613408 2.737533 2.639616 2.324339 2.609669 2.870267 2.825947 2.874967 2.921926 2.894002 2.865096 2.741592 2.964784 2.873616 2.927324 2.764658 2.877242 2.958059 2.790603 2.722045 2.726278 2.735602 2.687428 2.681006 2.924083 2.795144 2.810657 2.772868 2.870211 2.768871 2.918512 3.552292 4.088986 3.723292 3.561048 4.550800 4.919352 5.225540 5.219927 11.477184 11.493450 11.489297 13.861095 13.847293 13.848853 25.425479 29.688914 57.412367 57.408048 57.390982 57.393727 57.391963 57.402178 57.405149 57.398555 57.395037 57.382112 80.096783 80.068146 80.046198 105.851661 105.852146 105.846656 105.843711 431.385339 495.138472 1.585419409378D+03 PT8554.400S 2017-04-19T19:14:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S P O O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.104840 1.042200 -0.500931 -0.468816 -0.225755 -0.579391 -0.190185 0.014887 -0.059300 0.104058 -0.645911 0.230907 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22.73676 31.34481 31.43979 31.52570 41.42515 41.44342 41.50291 41.54058 166.54866 191.58055 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10769 -76.50504 -18.80286 -18.80174 -18.77289 -18.75892 -14.11180 -14.10474 -14.07068 -10.04105 -9.98613 -9.98327 -9.96244 -9.95685 -9.94935 -9.94867 -9.94713 -9.94707 -9.94366 -7.70775 -6.47561 -5.73096 -5.72733 -5.71644 -4.69231 -4.69159 -4.69110 -1.02033 -0.97691 -0.97189 -0.93513 -0.88871 -0.88378 -0.82500 -0.74820 -0.74129 -0.71483 -0.66671 -0.65438 -0.64095 -0.63320 -0.60086 -0.58261 -0.54671 -0.52967 -0.51001 -0.47550 -0.46314 -0.45900 -0.45137 -0.43568 -0.42712 -0.41968 -0.41490 -0.41025 -0.40227 -0.39943 -0.39326 -0.38536 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22718 0.97967 1.00709 1.09238 0.89020 1.79069 1.80806 1.79355 0.21259 0.20974 0.21245 0.58890 0.81722 0.62441 0.49801 0.89317 0.57498 0.74235 1.22716 0.95572 1.02592 1.03433 0.42885 1.82997 1.82889 1.82850 0.16524 0.16567 0.16557 0.55642 0.54462 0.54223 0.38753 0.27758 0.21864 1.13247 0.85935 0.94143 0.95076 1.01253 1.27848 1.09505 0.29013 0.52248 0.43317 1.13249 0.85933 0.94450 0.94998 1.24679 0.98915 1.14528 0.47904 0.28730 0.44436 1.13251 0.85916 0.97224 0.86833 1.21314 1.11392 1.05007 0.36540 0.29664 0.38474 1.13276 0.85901 0.97101 1.01164 1.10008 1.13083 1.06747 0.44225 0.45682 0.41310 1.15942 0.83075 0.84299 0.72797 0.96551 0.93712 1.10767 0.12979 0.08042 0.41567 1.16046 0.82949 0.95123 0.84198 0.92002 0.94868 0.84436 0.06310 0.19472 0.24922 1.16000 0.82992 0.91270 0.80399 0.90293 1.10301 0.84298 0.03814 0.23915 0.25142 1.17431 0.81382 0.75357 0.47060 0.89635 0.92699 0.80062 -0.02710 -0.18623 0.21574 1.17434 0.81423 0.72572 0.81372 0.74709 1.02126 0.85091 0.03193 0.29214 0.14441 1.17449 0.81396 0.79053 0.19517 0.91332 0.82623 0.76575 0.06074 0.04638 0.16410 1.17437 0.81384 0.76587 0.41189 0.92369 0.85813 0.80434 -0.03990 0.03210 0.20392 1.17439 0.81402 0.75642 0.56044 0.91632 0.94471 0.74737 0.05441 0.14594 0.19941 1.17440 0.81404 0.75874 0.54402 0.90013 0.95679 0.75012 0.07656 0.11441 0.20449 1.17443 0.81413 0.75923 0.53921 0.91263 0.93677 0.74802 0.02797 0.08689 0.22045 1.17444 0.81415 0.75986 0.52907 0.93772 0.91011 0.74968 0.14870 -0.05275 0.22702 1.17440 0.81442 0.75180 0.66913 0.67762 0.96205 0.97809 0.05380 0.18897 0.21101 1.17438 0.81434 0.74949 0.69932 0.93997 0.81180 0.87297 0.17014 0.12689 0.14690 0.50108 0.18126 0.50583 0.17551 0.50878 0.21406 0.50915 0.22168 0.51379 0.24256 0.51376 0.24179 0.51110 0.24591 0.51004 0.24205 0.51199 0.25021 0.51083 0.25136 0.51098 0.24794 0.50574 0.20033 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 S P O O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.038568 1.074819 -0.515853 -0.478219 -0.256141 -0.584962 -0.197308 -0.003257 -0.084236 0.161325 -0.615745 0.249330 0.051744 -0.313432 -0.293723 -0.219724 -0.197991 -0.481274 -0.506205 0.317664 0.318667 0.277159 0.269170 0.243659 0.244456 0.242980 0.247917 0.237802 0.237803 0.241079 0.293928 0.00000 1.67046655e+00 1.26815579e+00 1.05683763e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2459 3.2233 2.6862 5.9694 -97.3093 -128.1891 -131.1424 1.2095 -10.8147 1.2376 21.5710 -9.3088 -12.2622 1.2095 -10.8147 1.2376 249.1115 59.1259 18.9270 68.7452 47.4149 130.2101 82.1958 -0.4115 15.6407 9.1348 -7451.5489 -1288.9274 -524.0147 -18.0171 -478.3770 21.9196 -34.1767 -145.6085 -34.8919 -1675.2561 -1715.9632 -312.9698 -58.1721 -20.5877 -11.7275 0 -1591.4509133 7.295E-9 1.263E-5 16.0375103,-6.9208839,-9.1166264,0.8992529,-8.0404428,0.9201506 C01 [X(C10H12N3O4P1S1)] 1.6704666 1.2681558 1.0568376 @ 0.000012244 -0.000000789 -0.000030245 0.000024632 0.000015682 0.000010698 -0.000005563 0.000017918 0.000002284 -0.000010986 0.000003241 0.000012004 -0.000004947 0.000002835 0.000004501 -0.000013809 0.000001773 -0.000019170 0.000027263 -0.000034975 -0.000002908 -0.000048622 0.000031359 -0.000023593 0.000026034 -0.000009547 -0.000004386 -0.000004219 -0.000003531 -0.000000163 -0.000032887 0.000010874 0.000026279 0.000007464 0.000006223 0.000003424 -0.000005215 -0.000004726 -0.000008384 0.000004867 -0.000005139 0.000004490 0.000001360 -0.000009029 -0.000007422 0.000001492 -0.000008927 0.000002586 -0.000000457 -0.000013698 -0.000003496 -0.000003772 -0.000000197 0.000005096 0.000007498 0.000009086 0.000007673 -0.000002138 0.000005027 -0.000007394 -0.000001156 0.000006529 -0.000012032 0.000003020 -0.000005513 0.000008437 -0.000003639 -0.000010659 -0.000012616 0.000004246 -0.000012137 0.000006795 0.000000842 -0.000014717 -0.000004108 0.000000070 -0.000004177 0.000003148 -0.000002021 0.000004647 -0.000005088 0.000004736 0.000012428 0.000004929 0.000003396 0.000001573 0.000011310 0.000005803 0.000005909 0.000015042 0.000004464 0.000002656 0.000012311 289.1634609999998 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;18,19,6,3,4,2/E:;(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;3.1/rA:31S1POOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000013746 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N3O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1634609999998 0 1 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;18,19,6,3,4,2/E:;(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;3.1/rA:31S1POOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6529.inp" -scrdir="/scratch/" chk=000013746-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 000013746 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 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000041 0.098379 0.030968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.6937545514 230 528 230 78 78 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 0 289.1634609999998 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;18,19,6,3,4,2/E:;(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;3.1/rA:31S1POOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305913 0.000000 3.032624 1.736644 0.000000 3.256164 1.724833 2.749498 0.000000 3.592195 4.516336 5.480577 3.814044 0.000000 3.370557 1.586695 2.831012 2.734803 5.637381 0.000000 2.779055 4.454962 5.609297 4.586088 2.347374 5.226486 0.000000 3.550514 5.468153 6.562583 5.877777 3.698037 6.052059 1.444926 0.000000 4.637837 6.646921 7.642779 6.934298 4.171220 7.324658 2.362313 1.302087 0.000000 4.718273 6.381975 7.286357 6.082567 2.439459 7.396147 2.414617 2.857358 2.498448 0.000000 1.929195 3.186313 4.540198 3.554579 2.833813 3.791005 1.454033 2.416572 3.619462 3.782756 0.000000 3.508390 4.959339 5.972167 4.640407 1.264679 5.966229 1.425839 2.560666 2.909900 1.473146 2.503978 0.000000 5.141815 7.063543 7.985567 7.047910 3.692412 7.938053 2.722362 2.370138 1.421939 1.429100 4.169919 2.502635 0.000000 5.810213 7.299948 8.086490 6.746233 2.950605 8.422806 3.740201 4.271283 3.779652 1.416728 5.006495 2.516182 2.461930 0.000000 6.485986 8.457802 9.308250 8.412351 4.902738 9.353164 4.141193 3.629901 2.427018 2.470627 5.585887 3.808795 1.419740 2.848761 0.000000 7.011057 8.640052 9.380029 8.145597 4.353484 9.751485 4.852282 5.061903 4.243805 2.440786 6.217348 3.797967 2.822607 1.406642 2.455070 0.000000 7.300845 9.152268 9.929631 8.886562 5.159088 10.166238 5.012396 4.805177 3.716776 2.829662 6.459226 4.302530 2.438619 2.457197 1.404926 1.423904 0.000000 4.292210 2.767041 1.485161 3.837231 6.929537 3.159862 6.939452 7.797548 8.927648 8.733648 5.764926 7.406912 9.373488 9.565675 10.702834 10.856814 11.374475 0.000000 3.603273 2.786563 3.185845 1.489525 3.316485 4.114558 4.700067 6.078494 6.941625 5.648934 4.061902 4.347720 6.784157 6.055591 8.049786 7.431504 8.323640 4.446240 0.000000 2.493932 2.949104 4.472298 2.844139 2.535840 3.525857 2.100697 3.295974 4.397585 4.066444 1.100102 2.652334 4.723090 5.106604 6.130676 6.413048 6.846826 5.695280 3.443971 0.000000 2.498252 3.611154 5.034027 4.252443 3.856052 3.789552 2.081331 2.429558 3.720626 4.477121 1.096461 3.371931 4.574976 5.791769 5.942018 6.904912 6.968356 6.080074 4.991399 1.830336 0.000000 5.883279 7.089316 7.822729 6.311443 2.646359 8.276750 4.112566 4.932576 4.659048 2.165286 5.174936 2.717260 3.445238 1.094360 3.942927 2.190196 3.460039 9.303180 5.472588 5.072256 6.075106 0.000000 7.013566 9.075858 9.930827 9.184750 5.835161 9.877846 4.735378 3.910982 2.610141 3.450124 6.125823 4.667255 2.165655 3.942284 1.093913 3.460639 2.192880 11.274919 8.920705 6.779870 6.317098 5.036236 0.000000 7.896010 9.417075 10.090654 8.789706 5.038320 10.581563 5.843099 6.139569 5.338483 3.433958 7.160209 4.683349 3.917480 2.170463 3.441782 1.094912 2.183970 11.574777 7.951928 7.266909 7.899928 2.527868 4.363994 0.000000 8.345308 10.233605 10.977441 9.974186 6.235545 11.247814 6.076225 5.764375 4.594096 3.924425 7.527621 5.397339 3.433085 3.444037 2.168967 2.184335 1.094820 12.419098 9.380157 7.933270 7.997154 4.362279 2.533293 2.508449 0.000000 4.833300 3.653297 2.052896 4.624950 7.464620 4.227470 7.544465 8.370489 9.427495 9.185188 6.488548 7.937322 9.821350 9.952048 11.094765 11.196653 11.720571 1.099922 4.953472 6.496352 6.864542 9.680434 11.664489 11.876314 12.735052 0.000000 4.334014 2.972967 2.144371 4.359582 7.329638 2.924130 6.992830 7.691823 8.869701 8.977862 5.745605 7.657634 9.474672 9.935034 10.813382 11.203780 11.602650 1.103600 5.180295 5.791692 5.863250 9.776071 11.296180 11.993758 12.643587 1.810947 0.000000 5.003531 3.086253 2.143422 3.787224 7.268362 3.247960 7.486293 8.446391 9.602730 9.260526 6.256108 7.877144 9.996580 10.033140 11.352219 11.369733 11.973272 1.103986 4.482422 6.002967 6.583566 9.680411 11.974961 12.047266 13.036148 1.810108 1.805198 0.000000 3.809217 2.965863 2.714045 2.141446 4.102589 4.394252 5.358736 6.659571 7.506758 6.276493 4.718399 5.047813 7.366018 6.654234 8.596156 7.980884 8.859489 3.907742 1.103486 4.278466 5.624878 6.080850 9.446204 8.473512 9.892244 4.209892 4.783360 4.001230 0.000000 4.636475 3.652093 4.096425 2.052622 3.705641 4.772409 5.396971 6.823077 7.631947 6.117283 4.829152 4.878461 7.355406 6.346589 8.574935 7.713249 8.724181 5.204953 1.100367 4.044332 5.745155 5.621756 9.502243 8.126191 9.762320 5.721108 5.985486 5.041028 1.812343 0.000000 3.202784 3.142795 3.695210 2.131901 2.291492 4.535875 3.831795 5.224184 5.982351 4.570876 3.471821 3.320424 5.731935 4.974467 6.970665 6.347248 7.225154 5.101616 1.101885 2.968311 4.508757 4.439436 7.860082 6.898107 8.280595 5.572053 5.734611 5.315171 1.823893 1.806610 0.000000 C10H12N3O4PS 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 0 289.1634609999998 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;18,19,6,3,4,2/E:;(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;3.1/rA:31S1POOO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;;s2;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s3;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8189330 0.1398943 0.1288816 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= 10731 NPrTT= 53734 LenC2= 8864 LenP2D= 27283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.39D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 216 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1590.87114340422 -1589.12604865548 1.745094748739 -1590.37072452517 -1.244675869687 -1591.32776910783 -0.957044582663 -1591.28114534597 0.046623761858 -1591.31738397198 -0.036238626004 -1591.44829989724 -0.130915925266 -1591.45014542014 -0.001845522896 -1591.45080876740 -0.000663347259 -1591.45096987119 -0.000161103789 -1591.45098749333 -0.000017622144 -1591.45099012484 -0.000002631514 -1591.45087247790 0.000117646947 -1591.45087298726 -0.000000509359 -1591.45087258052 0.000000406733 -1591.45087315015 -0.000000569627 -1591.45087319126 -0.000000041110 -1591.45087319281 -0.000000001555 -1591.45087319324 -0.000000000420 -1591.45087319329 -0.000000000053 -1591.45087319330 -0.000000000011 -1591.45087319 21 1.585419615377e+03 -7.114202616453e+03 2.254638373331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035437. 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= 26565 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= 1.24D-14 1.04D-09 XBig12= 7.37D+02 1.49D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 2.66D+02 2.58D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 1.41D+00 1.27D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 1.38D-03 2.37D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 3.28D-07 4.76D-05. 16 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 3.60D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 4.88D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.163 4.255 179.948 17.575 -0.093 115.087 553.106 -4.601 419.777 82.069 -5.788 243.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2044S 2017-04-20T18:18:10.000+02:00 -88.10768 -76.50504 -18.80286 -18.80174 -18.77289 -18.75893 -14.11179 -14.10474 -14.07068 -10.04104 -9.98613 -9.98326 -9.96244 -9.95685 -9.94934 -9.94866 -9.94713 -9.94706 -9.94366 -7.70774 -6.47561 -5.73095 -5.72732 -5.71644 -4.69231 -4.69159 -4.69110 -1.02032 -0.97690 -0.97190 -0.93514 -0.88871 -0.88377 -0.82500 -0.74820 -0.74129 -0.71482 -0.66671 -0.65438 -0.64094 -0.63321 -0.60085 -0.58260 -0.54670 -0.52967 -0.51001 -0.47550 -0.46314 -0.45900 -0.45137 -0.43567 -0.42712 -0.41967 -0.41491 -0.41025 -0.40227 -0.39943 -0.39326 -0.38536 -0.37731 -0.37149 -0.36450 -0.35283 -0.35229 -0.33447 -0.31930 -0.31367 -0.29871 -0.28569 -0.26787 -0.26013 -0.25895 -0.25579 -0.25111 -0.24828 -0.24431 -0.22988 -0.22354 -0.12813 -0.11018 -0.10246 -0.05344 -0.03873 -0.01419 -0.00425 0.01284 0.03176 0.03974 0.07055 0.07907 0.08011 0.08756 0.09966 0.11016 0.11165 0.11985 0.12257 0.13379 0.13869 0.14293 0.15906 0.16354 0.17031 0.17481 0.18024 0.18258 0.19338 0.19801 0.21127 0.22312 0.22472 0.23364 0.24139 0.24612 0.24855 0.25499 0.25962 0.27326 0.28154 0.28582 0.29438 0.29993 0.30433 0.31520 0.31826 0.33104 0.34098 0.34661 0.35632 0.35894 0.36071 0.37650 0.38488 0.39369 0.40734 0.41591 0.42507 0.43055 0.44267 0.45134 0.45587 0.46698 0.48551 0.49736 0.50444 0.51760 0.53174 0.55868 0.56878 0.57530 0.58579 0.59340 0.61106 0.62312 0.63594 0.64505 0.65745 0.66555 0.67330 0.67723 0.69237 0.70308 0.73271 0.75375 0.76446 0.78058 0.78831 0.80482 0.81039 0.83045 0.84761 0.86341 0.88247 0.89693 0.90015 0.92776 0.93466 0.94239 0.94835 0.95911 0.99202 1.00601 1.02255 1.03301 1.06764 1.09403 1.09826 1.10140 1.11373 1.12811 1.14332 1.16523 1.19986 1.25362 1.26451 1.29777 1.39662 1.43223 1.44256 1.46858 1.51685 1.64112 1.69999 4.60764 4.67532 4.74000 5.11953 5.13570 5.19900 6.19470 7.35071 22.23155 22.46475 22.47614 22.50259 22.51617 22.53672 22.56365 22.63968 22.64734 22.73676 31.34481 31.43980 31.52570 41.42515 41.44341 41.50291 41.54059 166.54867 191.58056 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 S P O O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.038549 1.075033 -0.515923 -0.478266 -0.256140 -0.584929 -0.197222 -0.003291 -0.084194 0.161339 -0.615913 0.249318 0.051563 -0.313342 -0.293639 -0.219735 -0.197999 -0.481244 -0.506182 0.317681 0.318675 0.277109 0.269144 0.243663 0.244457 0.242982 0.247913 0.237791 0.237792 0.241092 0.293918 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 19 S P O O O O N N N C C C C C C C C C C 0.038549 1.075033 -0.515923 -0.478266 -0.256140 -0.584929 -0.197222 -0.003291 -0.084194 0.161339 0.020442 0.249318 0.051563 -0.036233 -0.024496 0.023929 0.046459 0.247443 0.266619 0.00000 1.68216493e+00 1.35147664e+00 9.26656604e-01 3.13163031e+02 4.25456329e+00 1.79948449e+02 1.75753604e+01 -9.30823160e-02 1.15087085e+02 -16.9908 -4.5994 -2.8832 -0.0016 -0.0013 0.0008 16.5478 27.3257 34.6407 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 12.4543 27.2901 34.6393 45.2032 55.0786 74.2360 90.1028 108.0007 122.9999 132.2875 136.9190 146.8158 159.7158 190.4443 219.7474 228.1513 265.3855 281.8218 306.3807 332.7484 343.2489 364.3082 422.1308 452.5636 462.4154 476.8968 482.4440 520.0999 551.9737 596.6926 606.1057 641.6078 669.1091 678.0468 693.4667 765.1424 781.3086 792.6073 804.6690 849.5514 903.3117 945.6390 951.3428 960.1545 984.9474 987.3442 1010.8598 1024.8965 1044.9047 1096.4052 1109.6653 1122.1354 1126.6080 1130.8691 1164.7450 1186.4128 1192.9197 1248.7125 1273.6868 1282.8525 1305.6027 1384.1543 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