Gaussian 09 GINC-KIMIK2070 CBGUSER 000250057 EM64L-G09RevD.01 10-Feb-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 244.22759999999988 0 1 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27858.inp" -scrdir="/scratch/" chk=000250057.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250057 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 14 14 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 14.0030740 14.0030740 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 2 2 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 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 8 13 6 12 4 12 13 6 9 19 20 21 22 8 10 11 23 24 25 26 27 14 28 15 29 16 17 18 30 18 31 17 32 33 34 1.8244 1.7469 1.4804 1.3523 1.3039 1.3765 1.3569 1.5251 1.5238 1.1096 1.1096 1.1025 1.1025 1.4915 1.4045 1.4045 1.1091 1.1091 1.0969 1.0972 1.0969 1.3971 1.0891 1.3971 1.0891 1.4238 1.4182 1.3986 1.0889 1.3986 1.0889 1.3825 1.088 1.0913 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 8 6 4 3 6 6 6 9 9 19 2 2 2 5 5 21 8 8 10 1 1 1 7 7 23 5 5 5 25 25 26 7 7 14 7 7 15 2 2 3 1 1 4 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 12 12 13 9 19 20 19 20 20 5 21 22 21 22 22 10 11 11 7 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 3 16 16 4 17 17 18 30 30 18 31 31 17 32 32 16 33 33 15 34 34 104.3613 117.1865 119.8312 120.9012 110.6192 109.7809 109.785 110.6084 110.6082 105.3099 102.1172 108.1622 108.1545 113.8149 113.8165 110.1901 120.192 120.192 119.616 104.1353 110.4291 110.4291 113.1924 113.1924 105.5584 111.8909 110.9112 111.891 107.1963 107.5001 107.1962 120.0404 120.0672 119.892 120.0404 120.0671 119.8921 120.9344 116.7263 122.3394 118.9031 118.7589 122.338 120.2258 119.8087 119.9656 120.2257 119.8087 119.9656 116.8906 120.0368 123.0725 117.6996 120.8983 121.4021 119.8515 120.0743 120.0742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 12 12 12 6 6 12 4 4 3 3 9 9 9 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 10 10 10 11 11 11 8 8 11 11 8 8 10 10 7 7 28 28 7 7 29 29 2 2 3 3 1 1 4 4 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 13 13 6 6 6 12 12 4 12 12 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 7 23 24 4 17 5 21 22 3 16 13 2 16 1 17 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 1 23 24 1 23 24 14 28 14 28 15 29 15 29 18 30 18 30 18 31 18 31 17 32 17 32 16 33 16 33 15 34 15 34 14 34 14 34 13 33 13 33 -179.9998 58.1853 -58.1849 0.0006 -179.9994 179.9645 59.6284 -59.7011 0.0105 -179.9911 -0.0004 179.9983 -0.0001 -179.9994 0.0006 -179.9263 -63.6154 63.7712 -57.5844 58.7265 -173.8869 57.7292 174.0401 -58.5732 60.378 -179.9776 -60.3333 -61.4787 58.1657 177.81 -177.7602 -58.1159 61.5284 90.0355 -149.9983 -29.9308 -90.0344 29.9319 149.9994 179.7473 -0.4722 -0.1832 179.5972 -179.7474 0.4722 0.1832 -179.5972 0.0534 -179.999 -179.7275 0.2201 -0.0533 179.9991 179.7274 -0.2202 -179.9981 0.002 0.0003 -179.9996 179.9996 -0.0006 -0.0004 179.9994 0.0774 -179.9716 -179.8701 0.0809 -0.0774 179.9716 179.8701 -0.0809 0.0 -179.9999 179.9998 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 8306 LenP2D= 26084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00176 0.00433 0.00452 0.00616 0.01073 0.01577 0.01815 0.01848 0.02008 0.02032 0.02056 0.02073 0.02085 0.02100 0.02107 0.02113 0.02115 0.02120 0.02133 0.02144 0.02303 0.02325 0.03740 0.04899 0.05184 0.05333 0.05527 0.05588 0.05838 0.06290 0.08211 0.09760 0.11154 0.12029 0.12605 0.13447 0.13747 0.15661 0.15949 0.15982 0.16000 0.16000 0.16000 0.16004 0.16027 0.16218 0.16309 0.19313 0.20726 0.21852 0.21990 0.22010 0.22485 0.23299 0.23636 0.24528 0.24910 0.25033 0.25807 0.27397 0.29706 0.30860 0.31395 0.32138 0.32642 0.32655 0.32674 0.32897 0.33406 0.33499 0.33905 0.34023 0.34065 0.34287 0.34695 0.34912 0.34930 0.34942 0.34984 0.35041 0.35113 0.37045 0.38596 0.40259 0.41576 0.41671 0.42648 0.45255 0.45808 0.45945 0.46692 0.49654 0.52733 0.56957 0.58617 RFO step: Lambda=-2.94234485D-09. 1 2 0.00088089 0.00000050 0.00000016 0.00000000 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 3.63404 3.44433 2.82234 2.60867 2.61675 2.57272 2.57439 2.88926 2.91976 2.09031 2.09026 2.08992 2.08995 2.85019 2.68233 2.68195 2.07930 2.07909 2.09014 2.08674 2.09015 2.66877 2.07232 2.66948 2.07249 2.69809 2.70416 2.67341 2.07067 2.67285 2.07066 2.63181 2.06473 2.06723 2.07075 1.74981 2.04432 2.07846 2.08029 1.93984 1.90452 1.90486 1.92309 1.92325 1.86668 1.85924 1.89753 1.89747 1.96237 1.96256 1.88297 2.10417 2.10553 2.07348 1.90052 1.85349 1.84840 1.97755 1.98097 1.89421 1.94336 1.93283 1.94357 1.88047 1.88044 1.88045 2.10573 2.08313 2.09432 2.10604 2.08344 2.09370 2.07817 2.04610 2.15892 2.06929 2.06537 2.14852 2.09624 2.09230 2.09464 2.09584 2.09226 2.09509 2.04349 2.09757 2.14213 2.05669 2.10785 2.11865 2.08904 2.09701 2.09713 -3.07824 1.06983 -0.94202 0.00270 -3.14082 3.13638 1.01770 -1.02794 0.00188 -3.13977 0.00092 -3.14069 0.00096 3.13738 -0.00219 -3.14008 -1.06326 1.06624 -1.01581 1.06102 -3.09267 1.01840 3.09522 -1.05846 1.04936 3.14132 -1.04979 -1.06405 1.02791 3.11998 -3.11987 -1.02791 1.06416 1.54913 -2.67574 -0.50492 -1.59677 0.46155 2.63236 3.13365 -0.00740 -0.00371 3.13842 -3.13381 0.00658 0.00355 -3.13925 0.00206 -3.13731 -3.14008 0.00374 -0.00172 3.13776 3.14109 -0.00261 3.14009 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-0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00084 0.00084 0.00085 0.00001 -0.00008 0.00008 0.00008 0.00007 -0.00009 0.00007 0.00003 0.00010 -0.00007 -0.00007 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00090 -0.00081 -0.00092 -0.00091 -0.00082 -0.00093 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00010 0.00006 0.00007 0.00006 0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 3.63393 3.44434 2.82235 2.60867 2.61676 2.57272 2.57437 2.88926 2.91977 2.09031 2.09026 2.08992 2.08995 2.85022 2.68235 2.68194 2.07930 2.07910 2.09014 2.08674 2.09015 2.66877 2.07232 2.66949 2.07249 2.69810 2.70416 2.67343 2.07068 2.67285 2.07067 2.63182 2.06473 2.06723 2.07075 1.74982 2.04433 2.07845 2.08029 1.93984 1.90452 1.90486 1.92308 1.92325 1.86669 1.85925 1.89753 1.89747 1.96236 1.96255 1.88298 2.10417 2.10553 2.07348 1.90051 1.85359 1.84842 1.97750 1.98098 1.89415 1.94336 1.93282 1.94357 1.88047 1.88044 1.88045 2.10573 2.08313 2.09433 2.10604 2.08345 2.09370 2.07817 2.04610 2.15892 2.06927 2.06538 2.14854 2.09624 2.09230 2.09464 2.09584 2.09225 2.09509 2.04349 2.09757 2.14212 2.05668 2.10786 2.11864 2.08903 2.09702 2.09713 -3.07740 1.07067 -0.94116 0.00271 -3.14091 3.13646 1.01778 -1.02787 0.00178 -3.13970 0.00094 -3.14058 0.00089 3.13731 -0.00216 -3.14010 -1.06327 1.06623 -1.01583 1.06100 -3.09269 1.01839 3.09521 -1.05847 1.04938 3.14134 -1.04978 -1.06403 1.02793 3.11999 -3.11986 -1.02790 1.06416 1.54823 -2.67654 -0.50585 -1.59768 0.46073 2.63143 3.13362 -0.00744 -0.00373 3.13839 -3.13379 0.00660 0.00356 -3.13924 0.00206 -3.13731 -3.14006 0.00376 -0.00173 3.13776 3.14108 -0.00262 3.13997 -0.00121 -0.00151 3.14050 -3.13798 0.00327 0.00149 -3.14044 -0.00016 -3.13990 3.13921 -0.00054 -0.00001 3.13974 -3.13949 0.00025 0.00032 -3.14093 3.14149 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.004078 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.552314e-09 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 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 8 13 6 12 4 12 13 6 9 19 20 21 22 8 10 11 23 24 25 26 27 14 28 15 29 16 17 18 30 18 31 17 32 33 34 1.923 1.8227 1.4935 1.3804 1.3847 1.3614 1.3623 1.5289 1.5451 1.1061 1.1061 1.1059 1.106 1.5083 1.4194 1.4192 1.1003 1.1002 1.1061 1.1043 1.1061 1.4123 1.0966 1.4126 1.0967 1.4278 1.431 1.4147 1.0958 1.4144 1.0957 1.3927 1.0926 1.0939 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 4 3 6 6 6 9 9 19 2 2 2 5 5 21 8 8 10 1 1 1 7 7 23 5 5 5 25 25 26 7 7 14 7 7 15 2 2 3 1 1 4 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 12 12 13 9 19 20 19 20 20 5 21 22 21 22 22 10 11 11 7 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 3 16 16 4 17 17 18 30 30 18 31 31 17 32 32 16 33 33 15 34 34 100.2566 117.1312 119.0868 119.1919 111.1444 109.1211 109.1407 110.1849 110.1941 106.9529 106.5264 108.7203 108.7169 112.4358 112.4462 107.8862 120.5599 120.6381 118.8016 108.8916 106.1972 105.9058 113.3052 113.5014 108.5302 111.3465 110.7429 111.3584 107.7432 107.7411 107.7418 120.6496 119.3545 119.9959 120.6672 119.3726 119.9602 119.0705 117.2328 123.6968 118.5614 118.3371 123.1014 120.1057 119.8802 120.014 120.0826 119.8774 120.0399 117.0835 120.1817 122.7349 117.8395 120.7706 121.3899 119.693 120.1501 120.1569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 12 12 12 6 6 12 4 4 3 3 9 9 9 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 10 10 10 11 11 11 8 8 11 11 8 8 10 10 7 7 28 28 7 7 29 29 2 2 3 3 1 1 4 4 10 10 30 30 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 13 13 6 6 6 12 12 4 12 12 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 7 23 24 4 17 5 21 22 3 16 13 2 16 1 17 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 1 23 24 1 23 24 14 28 14 28 15 29 15 29 18 30 18 30 18 31 18 31 17 32 17 32 16 33 16 33 15 34 15 34 14 34 14 34 13 33 13 -176.37 61.2968 -53.9736 0.1545 -179.9559 179.7013 58.31 -58.8968 0.1075 -179.8955 0.0525 -179.9482 0.055 179.7587 -0.1254 -179.9135 -60.9203 61.0913 -58.2016 60.7917 -177.1967 58.3499 177.3432 -60.6453 60.1241 179.9846 -60.1488 -60.9655 58.895 178.7616 -178.7555 -58.895 60.9716 88.7589 -153.3083 -28.9299 -91.4881 26.4447 150.8232 179.5447 -0.4241 -0.2128 179.8184 -179.554 0.3768 0.2033 -179.8659 0.1178 -179.7545 -179.9136 0.2141 -0.0987 179.7807 179.971 -0.1497 179.9136 -0.0635 -0.0896 179.9333 -179.7963 0.1845 0.0879 -179.9312 -0.0094 -179.904 179.8627 -0.032 -0.0001 179.8945 -179.8793 0.0154 0.0182 -179.9625 179.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22759999999988 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.784554 0.000000 3.905710 2.374276 0.000000 2.680316 3.556554 1.303942 0.000000 7.986216 2.337870 4.216997 5.517670 0.000000 6.592710 1.480445 2.739657 4.043189 1.525127 0.000000 2.623381 7.907733 5.674529 4.384433 9.888847 8.390979 0.000000 1.824397 6.459408 4.192538 2.913453 8.402541 6.901340 1.491522 0.000000 9.081366 3.726450 5.190713 6.479589 1.523771 2.506925 10.744908 9.255160 0.000000 3.404987 8.684198 6.492476 5.228202 10.662506 9.177299 1.404532 2.510854 11.514379 0.000000 3.404975 8.684181 6.492479 5.228210 10.662726 9.177343 1.404532 2.510854 11.515043 2.428000 0.000000 4.432294 1.352261 1.376527 2.319662 3.620287 2.418608 6.598014 5.172918 4.891975 7.382858 7.382852 0.000000 1.746896 4.037928 2.314883 1.356885 6.258286 4.900671 4.089719 2.821537 7.404043 4.889314 4.889308 2.685697 0.000000 4.576201 10.046099 7.864800 6.587544 12.048324 10.562403 2.426757 3.793193 12.902867 1.397073 2.798045 8.731406 6.175284 0.000000 4.576192 10.046084 7.864802 6.587550 12.048518 10.562441 2.426758 3.793193 12.903457 2.798046 1.397073 8.731400 6.175280 2.420612 0.000000 4.001260 2.363771 2.453300 2.787707 4.685958 3.718054 6.480845 5.205025 6.088443 7.217519 7.217506 1.423758 2.396924 8.490559 8.490548 0.000000 2.728880 3.608066 2.786271 2.431266 5.944607 4.809918 5.306019 4.167535 7.274406 6.024308 6.024294 2.391415 1.418183 7.240656 7.240643 1.382487 0.000000 5.063980 10.664597 8.470551 7.173864 12.687184 11.193377 2.804267 4.295784 13.546541 2.423863 2.423863 9.335515 6.729420 1.398588 1.398589 9.062904 7.780503 0.000000 8.202582 2.540736 4.601273 5.862262 1.109603 2.168560 10.218043 8.749481 2.177920 10.885084 11.080200 3.831707 6.471265 12.271816 12.444686 4.710467 6.013530 12.994327 0.000000 8.204109 2.542063 4.602226 5.863369 1.109588 2.168601 10.219217 8.750588 2.177906 11.081282 10.886387 3.833160 6.472786 12.445822 12.273146 4.712391 6.015401 12.995582 1.764249 0.000000 6.485136 2.103509 2.674263 3.898953 2.213458 1.102498 8.113934 6.634145 2.838544 8.775078 9.021763 2.689447 4.872049 10.170987 10.383922 4.024635 4.964367 10.904647 2.552833 3.115352 0.000000 6.485898 2.103405 2.675039 3.899780 2.213474 1.102492 8.114821 6.635032 2.839800 9.022651 8.775948 2.689837 4.872750 10.384812 10.171859 4.024930 4.964852 10.905534 3.115240 2.551967 1.808317 0.000000 2.443603 6.265008 3.967028 2.797821 8.080848 6.574851 2.181238 1.109132 8.850107 3.405625 2.703593 5.048054 3.014101 4.570636 4.076139 5.259758 4.378266 4.840141 8.559180 8.376106 6.398034 6.144257 0.000000 2.443603 6.265020 3.967021 2.797806 8.080634 6.574805 2.181239 1.109133 8.849479 2.703590 3.405629 5.048054 3.014097 4.076137 4.570641 5.259761 4.378268 4.840142 8.375051 8.560017 6.143358 6.398939 1.766428 0.000000 9.129946 4.093131 5.256617 6.500743 2.184385 2.781616 10.651051 9.175019 1.096935 11.321245 11.510226 5.131936 7.505680 12.711256 12.879348 6.390971 7.498341 13.434659 2.550084 3.102418 2.667979 3.213726 8.827954 8.648337 0.000000 10.059332 4.508720 6.198159 7.497394 2.172369 3.468239 11.800034 10.308805 1.097201 12.564707 12.565351 5.765657 8.355680 13.955321 13.955899 6.857650 8.112112 14.603755 2.514672 2.514349 3.843686 3.844437 9.913677 9.913083 1.766005 0.000000 9.130827 4.093733 5.256937 6.501204 2.184386 2.781263 10.651571 9.175473 1.096935 11.509938 11.322631 5.132682 7.506539 12.879192 12.712589 6.392143 7.499518 13.435262 3.102446 2.550391 3.211320 2.669049 8.649427 8.827458 1.769236 1.766004 0.000000 3.492047 8.352670 6.225825 5.034913 10.283105 8.824913 2.165987 2.722433 11.122194 1.089063 3.416587 7.093592 4.755869 2.157407 3.887095 6.968675 5.852811 3.409388 10.422079 10.782597 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74104 1.22735 0.97765 1.00755 1.08050 0.83524 1.79114 1.79565 1.81035 0.21154 0.21100 0.20902 0.61400 0.66955 0.85252 0.30079 0.48332 0.90231 1.13231 0.85933 0.94713 0.88992 1.05139 1.10622 1.28970 0.22570 0.29368 0.45590 1.15983 0.83013 0.89630 0.77241 0.88855 1.13581 0.87428 -0.01735 0.27917 0.29861 1.15981 0.83011 0.89343 0.78498 0.94659 1.09719 0.85950 -0.00727 0.19666 0.27702 1.17426 0.81424 0.72503 0.60791 0.85210 0.88826 0.93235 0.07044 0.11557 0.19990 1.17445 0.81410 0.75398 0.61423 0.89009 0.70765 0.97928 0.05070 0.04335 0.22076 1.17435 0.81396 0.75233 0.38474 0.89519 0.78015 0.92911 -0.19138 0.21291 -0.20284 1.17424 0.81409 0.71776 0.85509 0.89002 0.82470 0.97412 0.08003 0.11323 0.37867 1.17421 0.81438 0.72494 0.67472 0.91525 0.88295 0.92560 0.21474 0.14558 0.22164 1.17438 0.81403 0.75434 0.53184 0.92775 0.76334 0.93335 0.06329 0.24026 0.17193 1.17438 0.81403 0.75434 0.53183 0.92772 0.76335 0.93336 0.06311 0.24044 0.17193 1.17437 0.81412 0.78535 0.23931 0.80682 0.92289 0.81674 -0.01880 0.07600 0.20320 1.17430 0.81408 0.75818 0.58951 0.90119 0.89728 0.81931 0.01303 0.10218 0.25999 1.17439 0.81412 0.75653 0.50426 0.92488 0.75719 0.93895 0.01811 0.24055 0.09545 1.17439 0.81412 0.75653 0.50426 0.92490 0.75717 0.93894 0.01831 0.24042 0.09538 1.17435 0.81412 0.75671 0.50335 0.94211 0.92429 0.76483 0.05234 0.14234 0.22654 1.17437 0.81413 0.75865 0.47914 0.92702 0.94102 0.75589 -0.04374 0.10096 0.21686 1.17439 0.81415 0.75606 0.51965 0.94289 0.75934 0.91767 0.14846 0.24122 -0.03241 0.51099 0.27331 0.51101 0.27329 0.51360 0.25928 0.51362 0.25924 0.50408 0.20403 0.50408 0.20403 0.51385 0.27031 0.51390 0.25959 0.51385 0.27033 0.51885 0.23757 0.51885 0.23757 0.51935 0.25006 0.51935 0.25006 0.51169 0.22034 0.51289 0.22990 0.51942 0.24740 -0.9441 0.8443 -0.0035 1.2666 -93.3008 -112.7878 -108.5485 -0.1185 0.0072 0.0161 11.5782 -7.9087 -3.6694 -0.1185 0.0072 0.0161 2.9052 36.8487 0.5414 -34.6949 -18.6822 0.1978 20.9986 -4.1951 -0.0464 0.2197 -10553.2186 -853.3161 -366.4226 -30.9820 -1.8184 -252.9963 0.7084 -1.2810 1.3657 -2206.7668 -1897.3090 -226.9606 1.4431 -0.3100 -75.1743 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 0 244.22759999999988 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.914034 0.000000 4.044419 2.363351 0.000000 2.748137 3.627520 1.384727 0.000000 8.162607 2.422256 4.228229 5.612372 0.000000 6.723412 1.493516 2.726590 4.110104 1.528931 0.000000 2.801992 8.017935 5.761880 4.403388 9.967086 8.443160 0.000000 1.923049 6.523323 4.255806 2.901073 8.463746 6.941120 1.508255 0.000000 9.212963 3.815629 5.173304 6.529503 1.545072 2.535574 10.719427 9.242578 0.000000 3.584034 8.763793 6.548136 5.226112 10.694803 9.185764 1.419428 2.542951 11.431530 0.000000 3.614294 8.877415 6.647004 5.309528 10.819120 9.302426 1.419225 2.543766 11.556920 2.443367 0.000000 4.533602 1.380448 1.361423 2.367247 3.715164 2.452883 6.699106 5.219687 4.973808 7.459669 7.564481 0.000000 1.822663 4.091456 2.369285 1.362308 6.362017 4.953849 4.224565 2.875486 7.471044 5.017376 5.091224 2.711009 0.000000 4.789272 10.165494 7.948123 6.615111 12.102829 10.591063 2.460298 3.842508 12.822322 1.412254 2.823276 8.851272 6.351388 0.000000 4.812320 10.264114 8.030282 6.681699 12.213361 10.692938 2.460659 3.843500 12.934793 2.823733 1.412626 8.940271 6.410319 2.446293 0.000000 4.089424 2.397499 2.459434 2.826794 4.812367 3.758161 6.642365 5.273480 6.204312 7.370986 7.467995 1.427767 2.418404 8.707402 8.790111 0.000000 2.801037 3.652847 2.819201 2.456186 6.068729 4.858651 5.495118 4.245475 7.376927 6.215916 6.297024 2.405980 1.430981 7.500273 7.568029 1.392694 0.000000 5.304341 10.849236 8.605311 7.244924 12.805655 11.280510 2.845476 4.353713 13.522002 2.449525 2.449306 9.516742 6.953969 1.414709 1.414413 9.346898 8.101780 0.000000 8.406051 2.632433 4.627078 5.976905 1.106145 2.160824 10.330273 8.839542 2.188662 10.951895 11.272451 3.944223 6.601863 12.363830 12.649385 4.868107 6.169956 13.153409 0.000000 8.415286 2.633974 4.631582 5.982808 1.106119 2.161057 10.355265 8.847885 2.188760 11.179145 11.109942 3.948410 6.608939 12.579638 12.518507 4.873046 6.176428 13.199701 1.777803 0.000000 6.600389 2.124600 2.652147 3.947435 2.202585 1.105937 8.116440 6.647602 2.825148 8.727757 9.085675 2.719353 4.912662 10.130214 10.440944 4.063086 5.007078 10.914994 2.538918 3.102286 0.000000 6.610723 2.124571 2.658743 3.955204 2.202728 1.105955 8.147575 6.657869 2.826674 9.012103 8.881238 2.723442 4.920571 10.393248 10.280271 4.066828 5.013036 10.970288 3.102186 2.538430 1.788166 0.000000 2.467648 6.299031 4.016918 2.770189 8.125619 6.608856 2.190587 1.100316 8.836816 3.438870 2.722968 5.059409 3.006402 4.620485 4.115375 5.265179 4.379107 4.893237 8.627147 8.441620 6.418991 6.165148 0.000000 2.463381 6.184923 3.894685 2.653540 7.999809 6.483127 2.192883 1.100209 8.706170 2.734069 3.433758 4.950794 2.932907 4.123009 4.617785 5.180626 4.315878 4.895491 8.317926 8.506162 6.036361 6.293976 1.786227 0.000000 9.213609 4.162372 5.209539 6.509552 2.203344 2.806635 10.550149 9.109085 1.106053 11.153457 11.468713 5.183929 7.530105 12.531538 12.813692 6.471590 7.560535 13.306053 2.554777 3.115125 2.644808 3.193925 8.776761 8.461237 0.000000 10.219050 4.612982 6.197743 7.568711 2.194350 3.497661 11.801420 10.318478 1.104253 12.508034 12.637585 5.869579 8.450280 13.903000 14.020226 7.006266 8.248272 14.610930 2.531595 2.531722 3.837354 3.838657 9.916808 9.786442 1.785259 0.000000 9.222316 4.163619 5.213773 6.515209 2.203498 2.807013 10.574919 9.117403 1.106058 11.377957 11.308394 5.187395 7.536590 12.745728 12.684028 6.475619 7.566130 13.352210 3.115173 2.555122 3.192152 2.646921 8.593711 8.647433 1.786692 1.785247 0.000000 3.623633 8.366878 6.227245 4.987334 10.254663 8.776881 2.177951 2.745376 10.988507 1.096626 3.436757 7.106671 4.825113 2.178433 3.920358 7.050496 5.973713 3.442977 10.424645 10.813590 8.228817 8.718282 3.759991 2.528713 10.641494 12.048361 11.024832 0.000000 3.677434 8.577577 6.411103 5.141987 10.484192 8.992929 2.178038 2.747155 11.219409 3.436996 1.096713 7.301421 4.961329 3.919989 2.178456 7.230289 6.123536 3.442624 11.015530 10.686483 8.890942 8.476571 2.510016 3.750406 11.221388 12.286509 10.897094 4.342138 0.000000 5.572208 10.821067 8.648216 7.352593 12.732554 11.240507 3.450506 4.718040 13.438525 2.176467 3.919023 9.528455 7.085469 1.095753 3.440274 9.373192 8.183171 2.180115 12.926437 13.265829 10.706906 11.115870 5.570586 4.825825 13.082244 14.509654 13.419513 2.506392 5.015736 0.000000 5.606949 10.984781 8.781620 7.458396 12.918300 11.410175 3.450734 4.719134 13.628298 3.919475 2.176768 9.674511 7.178698 3.440493 1.095748 9.508893 8.292796 2.180123 13.407987 13.162163 11.224453 10.927114 4.815165 5.565177 13.558881 14.708307 13.314784 5.016100 2.506166 4.347628 0.000000 4.986108 2.624070 3.432285 3.918277 4.863716 4.111849 7.637088 6.310023 6.360243 8.335380 8.434784 2.191088 3.435662 9.645666 9.732115 1.092611 2.186113 10.283063 4.773221 4.777006 4.551980 4.553669 6.317674 6.238747 6.725917 7.027316 6.728927 7.997507 8.181307 10.285520 10.428720 0.000000 2.932034 4.563091 3.912589 3.436470 6.982912 5.860284 5.733272 4.684358 8.350508 6.386149 6.455489 3.418688 2.201388 7.566590 7.625543 2.173326 1.093930 8.123944 7.010901 7.017691 6.040255 6.046032 4.932040 4.893366 8.564503 9.175690 8.570390 6.190473 6.317796 8.220352 8.316099 2.553351 0.000000 6.346317 11.941537 9.700630 8.339982 13.899427 12.374038 3.941267 5.449498 14.605339 3.442857 3.442818 10.606027 8.027070 2.181610 2.181416 10.409064 9.144399 1.095794 14.242946 14.295204 11.998349 12.059943 5.969367 5.971524 14.376184 15.695997 14.428381 4.348600 4.348400 2.513198 2.513441 11.328572 9.115567 0.000000 1.1354712 0.1121106 0.1062168 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= 201 201 201 201 201 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 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= 8261 LenP2D= 25837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.16D-03 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1124.48301984494 -1124.56980878644 -0.086788941503 -1124.74780807595 -0.177999289506 -1124.73213703793 0.015671038022 -1124.76532792207 -0.033190884138 -1124.76935969453 -0.004031772460 -1124.76954269087 -0.000182996342 -1124.76957990659 -0.000037215726 -1124.76958371904 -0.000003812448 -1124.76964648937 -0.000062770325 -1124.76964668789 -0.000000198519 -1124.76964673884 -0.000000050951 -1124.76964693768 -0.000000198843 -1124.76964694735 -0.000000009666 -1124.76964694960 -0.000000002254 -1124.76964694972 -0.000000000125 -1124.76964694973 -0.000000000004 -1124.76964694973 -0.000000000003 -1124.76964695 18 1.120970503567e+03 -5.205806787155e+03 1.676011641912e+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= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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. -3.71423832e-01 3.32187158e-01 -1.35977333e-03 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 7 7 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 0.016693399 0.029649745 -0.000115970 -0.004981607 -0.000302258 0.000001146 -0.065203228 -0.006184371 -0.000009046 0.052881625 -0.004955216 0.000047094 -0.002566609 0.000386484 0.000002469 -0.006776067 0.010364888 -0.000048811 0.000125346 -0.009130186 0.000041419 -0.006969633 -0.028116740 0.000112509 -0.007723425 -0.003531019 0.000006288 -0.002520124 -0.000066251 0.004165157 -0.002517728 -0.000099930 -0.004168009 0.018963081 0.008484049 -0.000029784 -0.016161547 0.002644760 -0.000020216 0.005489658 0.000974502 0.009617042 0.005498213 0.000896970 -0.009618461 -0.008027759 -0.004051442 0.000012490 0.005860682 0.005862859 -0.000021139 0.010000759 0.001094106 0.000000444 0.002653565 -0.002273672 -0.000189806 0.002652093 -0.002252525 0.000206576 -0.000681446 -0.003897935 -0.000207859 -0.000680440 -0.003910977 0.000242448 0.001259409 0.005052107 0.001631913 0.001264937 0.005035467 -0.001671524 0.001911618 -0.002884944 0.004968305 -0.005157250 0.000301730 -0.000003228 0.001916664 -0.002932175 -0.004935558 -0.003265886 -0.000564009 0.003695755 -0.003258832 -0.000596773 -0.003695418 0.002520367 0.000155186 0.004075712 0.002524791 0.000121576 -0.004074178 -0.001903182 0.002498454 -0.000011443 0.000906318 0.001776079 -0.000006946 0.005272242 0.000451461 0.000000629 0.065203228 0.010406338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.78486421030 -1124.78488542501 -0.000021214716 -1124.78488547431 -0.000000049299 -1124.78488546439 0.000000009924 -1124.78488550667 -0.000000042283 -1124.78488550720 -0.000000000529 -1124.78488550723 -0.000000000030 -1124.78488550723 -0.000000000001 -1124.78488551 8 1.120063207268e+03 -5.160239074735e+03 1.653818767770e+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= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.094285 -18.801896 -14.035487 -14.031889 -10.000362 -9.971608 -9.949007 -9.942954 -9.940003 -9.930060 -9.921936 -9.909468 -9.909168 -9.909013 -9.908688 -9.908553 -9.899501 -9.890565 -7.695365 -5.718721 -5.713413 -5.704834 -0.988543 -0.927902 -0.784710 -0.773746 -0.756602 -0.721520 -0.711753 -0.676700 -0.671118 -0.638367 -0.616920 -0.586758 -0.559871 -0.548818 -0.535118 -0.524227 -0.486773 -0.479681 -0.460476 -0.436331 -0.434923 -0.418535 -0.411865 -0.397454 -0.397062 -0.383633 -0.381592 -0.376200 -0.365370 -0.360863 -0.353968 -0.327946 -0.325613 -0.321897 -0.316695 -0.305779 -0.301683 -0.300791 -0.296510 -0.291475 -0.281641 -0.262430 -0.239368 -0.228578 -0.223442 -0.192633 -0.191969 -0.088630 -0.052535 -0.049635 -0.038982 -0.003844 0.036262 0.049707 0.066188 0.085292 0.094047 0.097155 0.103824 0.114332 0.121404 0.123063 0.130296 0.134046 0.136484 0.143786 0.153391 0.157552 0.163679 0.165416 0.174254 0.175145 0.183015 0.186672 0.201486 0.209734 0.214195 0.220982 0.227051 0.227791 0.244381 0.251769 0.256962 0.259934 0.260743 0.273826 0.277736 0.284889 0.290232 0.293859 0.294183 0.302541 0.309716 0.324178 0.325130 0.327837 0.332560 0.333035 0.351865 0.354777 0.359571 0.360556 0.365656 0.369560 0.374540 0.386613 0.391002 0.392987 0.404539 0.404605 0.409042 0.424311 0.438156 0.442271 0.443604 0.454380 0.470725 0.474464 0.478243 0.495555 0.508342 0.532110 0.539021 0.543806 0.557260 0.586018 0.604097 0.606785 0.613475 0.614462 0.620860 0.628980 0.655340 0.658826 0.668632 0.717790 0.726618 0.751114 0.759938 0.816131 0.817487 0.835005 0.867131 0.883393 0.899621 0.902807 0.912524 0.928380 0.943529 0.949552 0.952231 0.958334 0.990021 1.025374 1.035457 1.044890 1.054590 1.078881 1.083601 1.101223 1.102632 1.112949 1.130848 1.152967 1.156725 1.189422 1.204269 1.222954 1.296130 1.328173 1.336087 1.361509 1.406711 1.481540 1.554572 1.773276 5.129343 5.149440 5.258786 7.435810 22.294713 22.330242 22.478132 22.499180 22.524298 22.548841 22.558254 22.592246 22.615009 22.649258 22.662516 22.665728 22.706218 22.772807 31.463636 31.571350 41.549393 191.689461 121.096043 29.115908 22.046735 22.046592 15.955471 15.954855 15.959051 15.954990 15.954511 15.956051 15.955640 15.956246 15.954860 15.956586 15.955424 15.955374 15.957740 15.957866 18.392643 17.452358 17.460828 17.472797 2.432819 2.061794 1.586472 1.863347 1.735098 1.613761 1.577130 1.606601 1.993449 1.620543 1.621323 1.700526 1.925712 1.433798 1.390612 1.484018 1.619201 1.392267 1.039428 1.037185 1.557211 1.215172 1.335119 1.360428 1.141643 1.287397 1.286473 1.191171 1.192962 1.429712 1.203231 1.267738 1.351611 1.745355 1.354946 1.467723 1.604681 1.362731 1.665845 1.106522 1.381297 1.937825 1.833533 1.162574 1.279565 2.064510 2.040980 1.748090 1.622079 1.804439 1.444801 1.860538 2.409023 2.087643 2.106925 1.297236 1.465247 1.239079 1.389693 1.314380 1.378149 1.209611 1.210204 1.694320 1.184220 1.387571 1.331713 1.278585 1.336994 1.305364 0.848292 1.441809 1.508165 1.436858 1.429209 1.733279 0.797175 1.291099 1.573277 1.436068 1.356559 1.146703 1.478952 1.769339 1.561930 1.225697 1.593262 1.379304 1.280578 1.340830 1.475341 1.295850 1.576268 1.134984 1.207753 1.589008 1.385970 1.617902 1.681636 1.499997 1.878544 1.792274 1.839424 1.708134 1.880451 2.236739 1.508547 2.314986 1.761088 1.879508 1.831711 2.057118 2.204147 2.032192 1.928495 2.570490 2.167856 1.781497 2.673962 1.942476 1.825858 2.942079 2.016289 2.086798 3.171995 2.268703 2.252430 2.236624 2.273358 2.169143 2.322467 3.013669 2.182581 2.121732 2.055511 2.263568 2.865084 2.429471 2.398146 2.746126 2.528585 2.681151 2.948679 2.891114 2.751782 2.709485 2.982896 2.934006 2.972460 3.075434 2.969808 2.962111 3.029678 3.031352 2.845185 2.494058 2.973820 2.642868 2.711663 2.635337 2.687355 2.631097 2.594567 2.556591 2.599937 2.731911 2.835034 2.700144 2.649981 2.819072 3.094419 3.330967 3.163442 2.913534 4.102495 5.411968 13.839598 13.879929 13.874765 29.766994 57.408632 57.407014 57.407559 57.408887 57.410607 57.406487 57.393921 57.398083 57.401195 57.376548 57.387539 57.392683 57.388326 57.380717 80.091610 80.043654 105.842527 495.244780 1.120063207268D+03 PT4258S 2018-02-10T22:16:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N N 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 0.279473 -0.251300 -0.117741 -0.038036 -0.380056 -0.248582 0.451494 -0.821964 -0.694018 -0.374509 -0.374497 0.180002 -0.329053 -0.224423 -0.224425 -0.300983 -0.124295 -0.241423 0.215706 0.215702 0.227118 0.227148 0.291891 0.291892 0.215841 0.226506 0.215821 0.243581 0.243580 0.230593 0.230594 0.267975 0.257204 0.233183 0.00000 -9.97161 -9.94901 -9.94295 -9.94000 -9.93006 -9.92194 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74108 1.22729 0.97849 1.00733 1.08287 0.86591 1.78945 1.79450 1.81059 0.21221 0.21167 0.20940 0.58586 0.64698 0.84981 0.32666 0.51858 0.93215 1.13235 0.85933 0.94733 0.89984 1.04409 1.09266 1.29130 0.24987 0.29449 0.46241 1.15997 0.83003 0.90298 0.79645 0.85312 1.12591 0.87049 0.00919 0.27765 0.30768 1.16000 0.82997 0.90150 0.83085 0.90950 1.07554 0.85211 0.03041 0.18966 0.28918 1.17427 0.81426 0.72495 0.61208 0.85189 0.88111 0.93442 0.07989 0.10817 0.20569 1.17446 0.81414 0.75139 0.61323 0.90065 0.69322 0.97696 0.05211 0.04397 0.20969 1.17439 0.81400 0.75246 0.40073 0.88945 0.77376 0.92006 -0.19678 0.22179 -0.22326 1.17434 0.81407 0.71986 0.86309 0.89106 0.77429 0.97708 0.08455 0.13178 0.35814 1.17425 0.81441 0.72406 0.68529 0.91421 0.86817 0.92124 0.22020 0.13925 0.21842 1.17441 0.81405 0.75420 0.55081 0.92352 0.75470 0.92692 0.07504 0.24298 0.15862 1.17441 0.81406 0.75433 0.54871 0.92107 0.75513 0.92905 0.06399 0.24424 0.17370 1.17440 0.81412 0.78666 0.24626 0.79806 0.92304 0.81194 -0.01992 0.06188 0.20282 1.17441 0.81409 0.75581 0.60821 0.87592 0.88869 0.79966 0.03363 0.07673 0.26031 1.17442 0.81415 0.75635 0.51644 0.91720 0.75214 0.93347 0.00946 0.24603 0.10161 1.17442 0.81415 0.75622 0.51681 0.91924 0.75219 0.93132 0.02646 0.24584 0.08504 1.17437 0.81413 0.75774 0.50936 0.93910 0.92027 0.75971 0.05655 0.13103 0.22599 1.17441 0.81413 0.76013 0.48934 0.91825 0.94024 0.74942 -0.05831 0.10502 0.21976 1.17443 0.81417 0.75625 0.53191 0.93880 0.75110 0.90969 0.14440 0.24547 -0.03007 0.51229 0.27300 0.51232 0.27288 0.51228 0.26468 0.51231 0.26462 0.50786 0.20112 0.50649 0.19755 0.51019 0.27655 0.51072 0.26418 0.51019 0.27654 0.51544 0.24587 0.51554 0.24656 0.51590 0.25677 0.51590 0.25665 0.50911 0.22458 0.51116 0.23242 0.51577 0.25460 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 N N 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 0.209169 -0.273678 -0.133466 -0.068719 -0.386722 -0.229812 0.473388 -0.788265 -0.679469 -0.375232 -0.378684 0.200743 -0.287461 -0.221267 -0.221693 -0.288257 -0.112384 -0.236150 0.214714 0.214801 0.223042 0.223063 0.291021 0.295963 0.213259 0.225103 0.213277 0.238687 0.237894 0.227329 0.227443 0.266313 0.256421 0.229627 0.00000 -3.29553883e-01 2.71983655e-01 2.40135360e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8376 0.6913 0.0610 1.0878 -92.0300 -112.1717 -108.9313 -1.0569 -0.1699 -0.0926 12.3477 -7.7940 -4.5536 -1.0569 -0.1699 -0.0926 15.0968 23.1480 4.8200 -41.1843 -41.9018 1.9476 22.6812 -11.7523 1.7808 0.1263 -10601.1703 -1022.6850 -372.6936 -25.1086 9.7137 -194.9544 11.6163 12.4769 11.8451 -2254.5748 -1922.7968 -262.0510 1.0419 3.5482 -62.3431 0 -1124.7848855 8.415E-9 5.803E-6 9.1801797,-5.794683,-3.3854967,-0.7858125,-0.1263449,-0.0688212 C01 [X(C14H16N2O1S1)] -0.3295539 0.2719837 0.0240135 @ 0.000017417 -0.000012840 -0.000000077 0.000003439 0.000002369 0.000003984 -0.000002751 -0.000000875 0.000002951 0.000014266 0.000015031 0.000001750 0.000000880 0.000004464 -0.000000207 -0.000000445 0.000003272 -0.000002412 0.000000497 0.000001471 -0.000000028 -0.000014653 0.000024687 -0.000003583 -0.000002198 -0.000005025 -0.000000217 0.000001096 0.000000211 0.000004323 -0.000006749 -0.000002730 0.000001401 0.000001026 -0.000002731 -0.000013253 -0.000017881 -0.000020200 -0.000005651 -0.000001133 -0.000000616 0.000004745 0.000005613 -0.000002173 0.000001488 -0.000007825 0.000003308 0.000000226 0.000010657 0.000005941 -0.000000042 0.000004728 0.000000162 -0.000000512 0.000000447 -0.000000231 -0.000000752 0.000001402 -0.000001137 -0.000002445 -0.000002640 0.000001057 0.000001039 -0.000001770 -0.000000127 0.000000133 -0.000000304 -0.000007767 0.000003411 -0.000001004 -0.000008496 -0.000000222 -0.000000605 0.000002089 0.000001579 -0.000001927 0.000001941 -0.000000033 -0.000000060 0.000000938 -0.000000089 -0.000001460 0.000001922 0.000002056 -0.000000163 -0.000002035 0.000000714 -0.000000013 0.000000717 0.000002807 0.000000932 -0.000002855 0.000000943 0.000001885 0.000000920 -0.000003281 -0.000001474 0.000001363 -0.000002670 0.000000767 -0.000002022 0.000001923 244.22759999999988 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000250057 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28840.inp" -scrdir="/scratch/" chk=000250057-Freq.chk nprocshared=4 mem=3GB #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 000250057 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000076 0.000019 0.051884 0.018293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.150677e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.5721920090 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 0 244.22759999999988 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.914034 0.000000 4.044419 2.363351 0.000000 2.748137 3.627520 1.384727 0.000000 8.162607 2.422256 4.228229 5.612371 0.000000 6.723411 1.493515 2.726590 4.110103 1.528931 0.000000 2.801992 8.017935 5.761880 4.403389 9.967086 8.443159 0.000000 1.923049 6.523324 4.255806 2.901074 8.463747 6.941120 1.508255 0.000000 9.212962 3.815628 5.173304 6.529502 1.545071 2.535574 10.719427 9.242578 0.000000 3.584034 8.763793 6.548137 5.226113 10.694803 9.185764 1.419428 2.542951 11.431530 0.000000 3.614295 8.877415 6.647005 5.309529 10.819121 9.302427 1.419225 2.543766 11.556920 2.443368 0.000000 4.533601 1.380449 1.361423 2.367247 3.715164 2.452883 6.699105 5.219687 4.973808 7.459668 7.564481 0.000000 1.822663 4.091457 2.369285 1.362309 6.362017 4.953849 4.224565 2.875486 7.471044 5.017376 5.091224 2.711009 0.000000 4.789272 10.165495 7.948123 6.615111 12.102829 10.591063 2.460298 3.842507 12.822322 1.412254 2.823276 8.851272 6.351388 0.000000 4.812321 10.264114 8.030282 6.681700 12.213361 10.692938 2.460659 3.843500 12.934793 2.823734 1.412625 8.940271 6.410319 2.446293 0.000000 4.089424 2.397499 2.459434 2.826795 4.812367 3.758161 6.642365 5.273481 6.204311 7.370986 7.467996 1.427767 2.418404 8.707402 8.790111 0.000000 2.801037 3.652847 2.819201 2.456187 6.068729 4.858651 5.495118 4.245475 7.376927 6.215916 6.297025 2.405980 1.430981 7.500273 7.568029 1.392694 0.000000 5.304341 10.849237 8.605311 7.244924 12.805655 11.280510 2.845476 4.353713 13.522001 2.449525 2.449305 9.516741 6.953969 1.414710 1.414413 9.346898 8.101781 0.000000 8.406050 2.632433 4.627078 5.976905 1.106145 2.160824 10.330273 8.839543 2.188662 10.951895 11.272451 3.944224 6.601863 12.363830 12.649385 4.868107 6.169956 13.153409 0.000000 8.415286 2.633974 4.631582 5.982808 1.106120 2.161058 10.355266 8.847886 2.188760 11.179146 11.109943 3.948411 6.608940 12.579638 12.518507 4.873047 6.176428 13.199701 1.777803 0.000000 6.600389 2.124601 2.652147 3.947435 2.202586 1.105937 8.116439 6.647602 2.825148 8.727757 9.085675 2.719353 4.912662 10.130214 10.440944 4.063086 5.007079 10.914994 2.538918 3.102286 0.000000 6.610723 2.124571 2.658743 3.955204 2.202728 1.105955 8.147575 6.657870 2.826673 9.012103 8.881239 2.723443 4.920572 10.393248 10.280272 4.066829 5.013036 10.970288 3.102186 2.538430 1.788166 0.000000 2.467647 6.299031 4.016918 2.770189 8.125619 6.608856 2.190586 1.100316 8.836816 3.438870 2.722969 5.059408 3.006401 4.620485 4.115375 5.265179 4.379107 4.893237 8.627147 8.441620 6.418990 6.165148 0.000000 2.463381 6.184924 3.894686 2.653541 7.999809 6.483128 2.192882 1.100209 8.706170 2.734068 3.433759 4.950794 2.932907 4.123009 4.617785 5.180626 4.315879 4.895491 8.317927 8.506163 6.036361 6.293976 1.786227 0.000000 9.213608 4.162371 5.209539 6.509552 2.203344 2.806635 10.550149 9.109085 1.106053 11.153456 11.468714 5.183928 7.530105 12.531538 12.813692 6.471590 7.560535 13.306052 2.554777 3.115125 2.644808 3.193924 8.776760 8.461237 0.000000 10.219050 4.612982 6.197743 7.568711 2.194351 3.497662 11.801421 10.318479 1.104253 12.508035 12.637586 5.869580 8.450281 13.903000 14.020226 7.006267 8.248273 14.610930 2.531595 2.531722 3.837355 3.838657 9.916808 9.786442 1.785259 0.000000 9.222316 4.163619 5.213773 6.515208 2.203497 2.807014 10.574918 9.117403 1.106057 11.377957 11.308394 5.187395 7.536590 12.745728 12.684028 6.475619 7.566130 13.352209 3.115173 2.555122 3.192152 2.646920 8.593711 8.647433 1.786692 1.785246 0.000000 3.623633 8.366878 6.227245 4.987334 10.254663 8.776881 2.177951 2.745376 10.988506 1.096626 3.436758 7.106671 4.825112 2.178434 3.920359 7.050496 5.973713 3.442977 10.424644 10.813590 8.228816 8.718282 3.759990 2.528712 10.641494 12.048362 11.024832 0.000000 3.677434 8.577577 6.411103 5.141987 10.484192 8.992928 2.178037 2.747154 11.219409 3.436996 1.096713 7.301421 4.961329 3.919989 2.178457 7.230288 6.123536 3.442624 11.015529 10.686483 8.890942 8.476571 2.510016 3.750406 11.221387 12.286509 10.897094 4.342138 0.000000 5.572208 10.821067 8.648217 7.352593 12.732554 11.240507 3.450507 4.718040 13.438525 2.176467 3.919023 9.528455 7.085469 1.095752 3.440274 9.373192 8.183171 2.180115 12.926437 13.265830 10.706906 11.115870 5.570586 4.825824 13.082244 14.509654 13.419513 2.506393 5.015735 0.000000 5.606949 10.984781 8.781620 7.458397 12.918300 11.410175 3.450734 4.719134 13.628298 3.919476 2.176767 9.674511 7.178698 3.440494 1.095749 9.508893 8.292796 2.180124 13.407987 13.162164 11.224453 10.927114 4.815166 5.565177 13.558881 14.708307 13.314784 5.016100 2.506166 4.347628 0.000000 4.986108 2.624070 3.432284 3.918278 4.863716 4.111848 7.637088 6.310024 6.360242 8.335380 8.434785 2.191088 3.435662 9.645666 9.732116 1.092611 2.186113 10.283063 4.773221 4.777006 4.551980 4.553669 6.317674 6.238747 6.725916 7.027316 6.728927 7.997507 8.181307 10.285521 10.428720 0.000000 2.932034 4.563091 3.912588 3.436470 6.982912 5.860283 5.733272 4.684358 8.350508 6.386149 6.455489 3.418687 2.201387 7.566590 7.625544 2.173325 1.093930 8.123944 7.010901 7.017691 6.040255 6.046032 4.932039 4.893366 8.564503 9.175690 8.570389 6.190473 6.317796 8.220352 8.316100 2.553351 0.000000 6.346317 11.941538 9.700630 8.339983 13.899427 12.374038 3.941268 5.449498 14.605339 3.442858 3.442818 10.606027 8.027070 2.181610 2.181416 10.409065 9.144400 1.095794 14.242946 14.295205 11.998349 12.059944 5.969367 5.971525 14.376184 15.695998 14.428381 4.348601 4.348400 2.513198 2.513441 11.328573 9.115567 0.000000 C14H16N2OS 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 0 244.22759999999988 AuxInfo=1/0/N:9,5,18,14,15,10,11,16,17,6,8,7,12,13,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.2,16.2/rA:34SON2N2CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;;s1s7;s5;s7;s7;s2s3;s1s4;s10;s11;s12;s13s16;s14s15;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1354712 0.1121106 0.1062168 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= 8261 LenP2D= 25837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.16D-03 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1124.51242065152 -1124.58714069209 -0.074720040569 -1124.76154630995 -0.174405617859 -1124.74856277470 0.012983535254 -1124.77954584534 -0.030983070639 -1124.78439112389 -0.004845278549 -1124.78472979766 -0.000338673774 -1124.78477565242 -0.000045854764 -1124.78477904715 -0.000003394730 -1124.78490187930 -0.000122832143 -1124.78490172903 0.000000150268 -1124.78490209343 -0.000000364397 -1124.78490222000 -0.000000126573 -1124.78490223194 -0.000000011940 -1124.78490223377 -0.000000001830 -1124.78490223389 -0.000000000117 -1124.78490223392 -0.000000000033 -1124.78490223390 0.000000000017 -1124.78490223 18 1.120063139090e+03 -5.160238840629e+03 1.653818607296e+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= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907256. 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= 5.74D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.19D+02 3.14D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 8.79D-01 1.12D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.63D-04 2.96D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.63D-07 3.78D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.10D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.665 -4.563 144.003 -0.831 0.090 131.344 507.365 -6.113 286.416 -2.772 1.276 249.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.400S 2018-02-10T22:24:12.000+01:00 -88.09429 -18.80190 -14.03549 -14.03189 -10.00036 -9.97161 -9.94901 -9.94295 -9.94000 -9.93006 -9.92194 -9.90947 -9.90917 -9.90901 -9.90869 -9.90855 -9.89950 -9.89056 -7.69537 -5.71873 -5.71342 -5.70484 -0.98855 -0.92791 -0.78471 -0.77375 -0.75660 -0.72152 -0.71175 -0.67670 -0.67112 -0.63837 -0.61692 -0.58676 -0.55987 -0.54882 -0.53512 -0.52423 -0.48677 -0.47968 -0.46048 -0.43633 -0.43493 -0.41854 -0.41187 -0.39745 -0.39706 -0.38363 -0.38159 -0.37620 -0.36537 -0.36086 -0.35397 -0.32795 -0.32561 -0.32190 -0.31670 -0.30578 -0.30169 -0.30079 -0.29651 -0.29148 -0.28164 -0.26243 -0.23937 -0.22858 -0.22344 -0.19263 -0.19197 -0.08863 -0.05253 -0.04963 -0.03898 -0.00385 0.03626 0.04971 0.06619 0.08529 0.09405 0.09716 0.10383 0.11434 0.12140 0.12306 0.13030 0.13404 0.13648 0.14379 0.15339 0.15755 0.16368 0.16541 0.17425 0.17515 0.18302 0.18667 0.20149 0.20973 0.21419 0.22099 0.22705 0.22780 0.24439 0.25181 0.25696 0.25994 0.26074 0.27383 0.27774 0.28487 0.29024 0.29386 0.29418 0.30254 0.30972 0.32418 0.32513 0.32785 0.33256 0.33304 0.35187 0.35478 0.35957 0.36055 0.36566 0.36957 0.37454 0.38662 0.39101 0.39299 0.40455 0.40460 0.40905 0.42431 0.43816 0.44226 0.44361 0.45439 0.47073 0.47446 0.47824 0.49553 0.50834 0.53211 0.53902 0.54381 0.55726 0.58601 0.60410 0.60679 0.61348 0.61447 0.62086 0.62898 0.65533 0.65883 0.66863 0.71780 0.72662 0.75112 0.75995 0.81613 0.81748 0.83501 0.86713 0.88340 0.89962 0.90280 0.91253 0.92838 0.94352 0.94955 0.95225 0.95833 0.99002 1.02539 1.03546 1.04489 1.05459 1.07888 1.08360 1.10122 1.10262 1.11295 1.13085 1.15296 1.15673 1.18942 1.20427 1.22296 1.29613 1.32818 1.33610 1.36152 1.40672 1.48155 1.55457 1.77327 5.12933 5.14944 5.25878 7.43580 22.29471 22.33024 22.47813 22.49918 22.52430 22.54884 22.55825 22.59225 22.61500 22.64926 22.66251 22.66573 22.70622 22.77281 31.46364 31.57135 41.54939 191.68945 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 N N 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 0.209171 -0.273684 -0.133449 -0.068730 -0.386773 -0.229772 0.473323 -0.788246 -0.679425 -0.375190 -0.378690 0.200748 -0.287444 -0.221270 -0.221687 -0.288274 -0.112389 -0.236140 0.214719 0.214806 0.223036 0.223056 0.291024 0.295970 0.213249 0.225098 0.213267 0.238681 0.237896 0.227333 0.227442 0.266305 0.256417 0.229622 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 N N C C C C C C C C C C C C C C 0.209171 -0.273684 -0.133449 -0.068730 0.042752 0.216320 0.473323 -0.201251 -0.027811 -0.136509 -0.140794 0.200748 -0.287444 0.006062 0.005755 -0.021968 0.144028 -0.006518 0.00000 -3.20163730e-01 2.82207718e-01 3.24050452e-02 3.23665436e+02 -4.56258767e+00 1.44002593e+02 -8.31237954e-01 9.00908985e-02 1.31343659e+02 -5.2699 -2.6564 -0.0014 -0.0007 0.0025 5.9403 12.0925 24.2314 36.9983 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 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|A|A|A|A|A|A|A|A|A 11.9479 24.1980 36.9959 39.4516 56.6578 74.1775 80.4672 102.4010 120.5665 158.2416 207.5958 217.8010 247.4442 280.1694 314.3993 322.2550 330.0780 394.8129 401.9318 430.9065 473.4153 495.6216 507.3065 555.4879 615.3445 616.7493 645.7275 671.2859 701.8295 730.6264 758.1191 776.0236 797.6041 809.3860 827.7494 851.4242 878.3311 883.0835 894.6289 926.1215 950.1311 966.9015 970.5814 976.8135 989.9191 996.4587 1026.4731 1047.3037 1055.1883 1072.3506 1119.2488 1124.8310 1135.3525 1142.0616 1147.2379 1172.9518 1187.7142 1217.8544 1224.3645 1240.7854 1256.9355 1275.8690 1280.4300 1309.5884 1324.6675 1348.4734 1380.0041 1384.3207 1394.1805 1439.6339 1442.6876 1470.1662 1478.4780 1478.7963 1483.9768 1489.8298 1499.8173 1571.3837 1593.1496 1614.0036 2979.9004 2996.8936 3003.8165 3042.5081 3053.1348 3064.7274 3084.1146 3085.0589 3122.0288 3124.3593 3128.0658 3137.1237 3148.6830 3154.2146 3165.0689 3182.3342 4.1787 3.8403 5.0651 3.6109 3.3290 2.1816 4.6813 5.2670 5.7484 3.5080 5.3228 1.1085 4.0679 5.6302 4.3869 2.4436 4.2780 7.2708 2.8117 9.6136 3.8715 4.2953 3.8359 5.9241 8.0764 6.3431 5.3512 9.2936 1.6499 6.6872 1.0750 2.1683 8.8447 3.9638 1.5223 1.2507 1.1489 1.5327 1.9847 1.4549 4.9375 1.3200 4.3457 1.3915 6.1398 1.3231 2.1949 3.2567 3.1954 1.4698 1.0920 1.8609 1.8996 1.4512 4.6758 1.0524 1.1131 1.8503 1.2662 1.7321 2.8025 1.1018 2.4264 1.6710 1.2803 2.2204 1.9819 8.8225 1.2306 2.0799 1.1488 1.0846 1.0550 1.0479 2.3597 1.1495 3.8250 6.5517 6.1108 6.1414 1.0359 1.0598 1.0575 1.1018 1.0582 1.1045 1.0992 1.1046 1.0854 1.0906 1.1052 1.0921 1.0965 1.0903 1.1017 1.0990 0.0004 0.0013 0.0041 0.0033 0.0063 0.0071 0.0179 0.0325 0.0492 0.0518 0.1352 0.0310 0.1467 0.2604 0.2555 0.1495 0.2746 0.6678 0.2676 1.0517 0.5112 0.6217 0.5816 1.0770 1.8018 1.4216 1.3146 2.4675 0.4788 2.1032 0.3640 0.7693 3.3152 1.5299 0.6146 0.5342 0.5222 0.7042 0.9359 0.7352 2.6262 0.7271 2.4120 0.7823 3.5449 0.7740 1.3626 2.1046 2.0962 0.9958 0.8060 1.3873 1.4427 1.1152 3.6259 0.8531 0.9251 1.6169 1.1183 1.5711 2.6087 1.0567 2.3438 1.6884 1.3236 2.3788 2.2238 9.9613 1.4093 2.5398 1.4088 1.3812 1.3587 1.3501 3.0617 1.5033 5.0694 9.5317 9.1382 9.4259 5.4199 5.6082 5.6216 6.0091 5.8120 6.1123 6.1600 6.1941 6.2331 6.2724 6.3717 6.3325 6.4049 6.3914 6.5025 6.5573 0.2261 0.2520 0.3045 1.6932 1.1243 3.8712 0.7339 0.4273 3.9158 7.5410 0.3017 0.0304 3.1541 6.6460 0.7844 1.6474 3.6770 0.1850 0.0104 1.3446 5.0068 1.4887 0.1233 20.4569 3.9452 0.1719 48.0027 35.8673 60.7563 0.0997 6.1053 27.5520 1.9805 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