Gaussian 09 GINC-KIMIK2021 CBGUSER 000209653 EM64L-G09RevD.01 12-Nov-2017 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 276.2230999999998 0 1 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22314.inp" -scrdir="/scratch/" chk=000209653.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 6 7 7 7 9 9 10 12 12 13 13 15 15 15 16 16 17 17 18 19 19 19 20 20 20 10 11 14 19 11 31 8 14 8 9 11 8 10 14 12 13 15 16 21 17 22 23 24 25 18 26 18 27 28 20 29 30 32 33 34 1.7659 1.7686 1.3671 1.4682 1.3504 0.9955 1.2091 1.2102 1.4897 1.4773 1.3495 1.5015 1.3418 1.49 1.4047 1.4061 1.474 1.3967 1.0933 1.3963 1.0888 1.1131 1.1045 1.1017 1.3984 1.0888 1.3987 1.0883 1.0878 1.5125 1.1036 1.1057 1.0954 1.1009 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 11 8 8 9 8 8 10 4 4 6 6 6 12 1 1 7 1 1 3 9 9 16 9 9 17 2 2 5 10 10 10 23 23 24 12 12 18 13 13 18 16 16 17 2 2 2 20 20 29 19 19 19 32 32 33 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 19 31 9 11 11 10 14 14 6 7 7 12 13 13 7 15 15 3 6 6 16 21 21 17 22 22 5 7 7 23 24 25 24 25 25 18 26 26 18 27 27 17 28 28 20 29 30 29 30 30 32 33 34 33 34 34 102.9683 117.847 113.9287 117.368 120.4966 122.1318 124.403 115.3587 120.1485 123.1985 120.313 116.4708 120.6034 119.7604 119.6362 120.3401 111.9618 127.6981 114.1705 123.9625 121.8662 119.9558 119.8579 120.18 120.0234 119.8804 120.0947 123.0863 109.141 127.6797 111.4321 111.7388 114.0534 106.3829 105.7674 106.972 120.3214 119.6638 120.0147 120.228 119.8009 119.9711 119.8349 120.088 120.0771 109.3507 108.5754 100.3158 113.1073 113.4391 111.188 111.7932 111.1953 111.5199 107.8266 107.7484 106.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 19 19 14 14 14 31 31 9 9 11 11 8 8 11 11 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 6 6 13 13 6 6 12 12 1 1 1 7 7 7 9 9 21 21 9 9 22 22 12 12 26 26 13 13 27 27 2 2 2 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 11 11 14 14 19 19 19 11 11 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 7 15 3 6 5 7 20 29 30 1 6 4 7 4 7 12 13 12 13 1 3 1 3 4 6 4 6 1 15 1 15 2 5 2 5 16 21 16 21 17 22 17 22 23 24 25 23 24 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 32 33 34 32 33 34 32 33 34 17.6112 -162.4282 160.4446 -19.8824 -9.7777 173.4857 -75.7415 48.0955 164.7574 -0.3595 179.9598 32.1937 -149.3399 -147.1342 31.3323 -44.6858 135.2646 134.6303 -45.4193 -3.1268 176.5221 177.5781 -2.7731 144.2583 -34.2553 -32.2873 149.1992 6.9762 -172.9776 -176.6339 3.4122 -54.0036 129.4515 129.2923 -47.2526 179.9182 0.8327 -0.0322 -179.1178 -179.7879 0.6556 0.1631 -179.3935 -154.0848 87.0515 -34.4224 25.8723 -92.9914 145.5347 -0.0743 -179.9616 179.0083 -0.879 -0.1881 179.8642 179.3675 -0.5801 0.0502 -179.9165 179.9371 -0.0296 0.0814 -179.9518 -179.971 -0.0043 -166.1887 -45.6134 73.1101 72.6852 -166.7395 -48.016 -55.1423 65.4329 -175.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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= 11628 NPrTT= 59114 LenC2= 10231 LenP2D= 32390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.12D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00147 0.00293 0.00309 0.00881 0.00934 0.01284 0.01439 0.01599 0.01811 0.01838 0.01955 0.02070 0.02077 0.02101 0.02109 0.02118 0.02123 0.02124 0.02151 0.02269 0.02573 0.02777 0.04599 0.05198 0.05609 0.05703 0.05783 0.05842 0.07383 0.07496 0.11613 0.13727 0.15176 0.15916 0.15948 0.15989 0.15995 0.16000 0.16003 0.16008 0.16020 0.16110 0.16145 0.16585 0.21076 0.21978 0.21991 0.22346 0.23423 0.23814 0.24329 0.24747 0.24991 0.25103 0.25167 0.25838 0.26361 0.26533 0.27674 0.27983 0.29165 0.30935 0.31212 0.32255 0.32411 0.33127 0.33213 0.33341 0.33479 0.33619 0.33759 0.34081 0.34210 0.34429 0.34884 0.34955 0.35017 0.35096 0.35401 0.36050 0.36644 0.39116 0.41689 0.42926 0.45336 0.45687 0.45882 0.46932 0.48660 0.51622 0.53508 0.54877 0.58083 0.87267 0.98316 RFO step: Lambda=-7.00539687D-09. 1 2 0.00061683 0.00000034 0.00000029 0.00000003 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 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 3.43422 3.44364 2.61564 2.83617 2.63222 1.87397 2.41603 2.36757 2.81062 2.83024 2.60692 2.81947 2.58460 2.86205 2.68460 2.68436 2.85403 2.66717 2.06479 2.66655 2.06838 2.07996 2.09014 2.08839 2.67181 2.07053 2.67214 2.07081 2.07113 2.89218 2.08722 2.08155 2.09029 2.08345 2.08274 1.78914 2.03515 1.97377 2.06287 2.12604 2.09399 2.22557 1.97718 2.07914 2.11525 2.05932 2.10852 2.10249 2.10771 2.07292 2.11486 1.95570 2.21219 1.97455 2.19766 2.11094 2.10243 2.08847 2.09223 2.10613 2.08721 2.08983 2.17583 1.91674 2.19040 1.92743 1.93533 1.93997 1.89738 1.88144 1.88052 2.10136 2.08589 2.09591 2.09793 2.08863 2.09663 2.08554 2.09908 2.09855 1.91967 1.89523 1.80267 1.95132 1.96196 1.92638 1.91181 1.93255 1.93567 1.89883 1.89480 1.88934 -0.01024 -3.12217 3.12675 -0.00637 -0.19075 2.97184 -1.44484 0.69557 2.74077 0.28144 -2.86815 0.08106 -3.07552 -3.03513 0.09148 -0.83607 2.29396 2.28060 -0.87256 -0.03392 3.11676 3.13353 0.00101 3.01076 -0.11631 -0.07511 3.08101 0.07183 -3.10407 -3.12836 -0.02108 -1.27900 1.88381 1.91319 -1.20718 3.13930 0.00844 0.00905 -3.12182 -3.13123 0.00582 -0.00101 3.13604 -2.95581 1.22302 -0.86842 0.21746 -1.88689 2.30485 -0.01012 3.13857 3.12072 -0.01377 -0.00602 3.13449 3.14012 -0.00256 0.00301 -3.13464 3.13745 -0.00020 0.00502 -3.14051 -3.13548 0.00217 -3.04664 -0.95246 1.14540 1.12958 -3.05943 -0.96157 -1.04842 1.04577 -3.13956 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00001 0.00000 0.00004 -0.00012 -0.00014 0.00007 0.00003 -0.00002 -0.00014 0.00100 0.00109 0.00102 0.00008 0.00012 -0.00017 -0.00020 -0.00014 -0.00017 0.00009 0.00011 0.00006 0.00009 0.00011 0.00007 0.00014 0.00010 0.00004 0.00007 0.00012 0.00015 0.00009 0.00011 0.00000 0.00003 0.00005 -0.00006 0.00013 0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00038 -0.00040 -0.00036 -0.00041 -0.00042 -0.00039 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00093 0.00085 0.00091 0.00084 0.00076 0.00082 0.00094 0.00086 0.00092 3.43421 3.44362 2.61559 2.83615 2.63227 1.87397 2.41602 2.36757 2.81064 2.83023 2.60689 2.81948 2.58460 2.86208 2.68459 2.68435 2.85400 2.66717 2.06480 2.66655 2.06838 2.07996 2.09014 2.08840 2.67182 2.07053 2.67214 2.07081 2.07113 2.89218 2.08723 2.08155 2.09030 2.08345 2.08272 1.78914 2.03518 1.97373 2.06284 2.12606 2.09401 2.22556 1.97722 2.07911 2.11519 2.05939 2.10851 2.10246 2.10774 2.07293 2.11486 1.95571 2.21217 1.97454 2.19767 2.11094 2.10243 2.08847 2.09223 2.10612 2.08721 2.08984 2.17582 1.91675 2.19040 1.92744 1.93532 1.93998 1.89739 1.88146 1.88050 2.10136 2.08589 2.09592 2.09793 2.08863 2.09662 2.08554 2.09909 2.09855 1.91983 1.89522 1.80263 1.95132 1.96190 1.92634 1.91177 1.93249 1.93574 1.89882 1.89480 1.88938 -0.01036 -3.12231 3.12682 -0.00634 -0.19077 2.97171 -1.44385 0.69665 2.74178 0.28152 -2.86803 0.08089 -3.07573 -3.03527 0.09130 -0.83598 2.29407 2.28066 -0.87247 -0.03381 3.11682 3.13367 0.00111 3.01080 -0.11624 -0.07499 3.08116 0.07192 -3.10396 -3.12836 -0.02105 -1.27894 1.88375 1.91332 -1.20717 3.13930 0.00849 0.00902 -3.12179 -3.13126 0.00582 -0.00101 3.13607 -2.95619 1.22263 -0.86878 0.21705 -1.88731 2.30446 -0.01008 3.13859 3.12071 -0.01380 -0.00601 3.13450 3.14010 -0.00257 0.00297 -3.13466 3.13744 -0.00019 0.00503 -3.14052 -3.13547 0.00216 -3.04571 -0.95161 1.14631 1.13042 -3.05866 -0.96075 -1.04748 1.04663 -3.13864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003744 0.000617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327245e-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 R33 R34 R35 1 1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 12 12 13 13 15 15 15 16 16 17 17 18 19 19 19 20 20 20 10 11 14 19 11 31 8 14 8 9 11 8 10 14 12 13 15 16 21 17 22 23 24 25 18 26 18 27 28 20 29 30 32 33 34 1.8173 1.8223 1.3841 1.5008 1.3929 0.9917 1.2785 1.2529 1.4873 1.4977 1.3795 1.492 1.3677 1.5145 1.4206 1.4205 1.5103 1.4114 1.0926 1.4111 1.0945 1.1007 1.1061 1.1051 1.4139 1.0957 1.414 1.0958 1.096 1.5305 1.1045 1.1015 1.1061 1.1025 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 11 8 8 9 8 8 10 4 4 6 6 6 12 1 1 7 1 1 3 9 9 16 9 9 17 2 2 5 10 10 10 23 23 24 12 12 18 13 13 18 16 16 17 2 2 2 20 20 29 19 19 19 32 32 33 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 19 31 9 11 11 10 14 14 6 7 7 12 13 13 7 15 15 3 6 6 16 21 21 17 22 22 5 7 7 23 24 25 24 25 25 18 26 26 18 27 27 17 28 28 20 29 30 29 30 30 32 33 34 33 34 34 102.5101 116.6053 113.0888 118.1936 121.8134 119.977 127.5155 113.2841 119.1262 121.1948 117.9904 120.8094 120.464 120.7632 118.7695 121.1725 112.0531 126.7494 113.1333 125.9169 120.948 120.4606 119.6604 119.8762 120.6726 119.5884 119.7385 124.6659 109.8213 125.5008 110.4338 110.886 111.1522 108.712 107.7988 107.7461 120.3993 119.5125 120.087 120.2023 119.6696 120.1281 119.4926 120.2686 120.2383 109.989 108.5887 103.2853 111.8027 112.4122 110.3732 109.5387 110.7272 110.9058 108.795 108.5641 108.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 19 19 14 14 14 31 31 9 9 11 11 8 8 11 11 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 6 6 13 13 6 6 12 12 1 1 1 7 7 7 9 9 21 21 9 9 22 22 12 12 26 26 13 13 27 27 2 2 2 29 29 29 30 30 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 10 11 11 14 14 19 19 19 11 11 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 7 15 3 6 5 7 20 29 30 1 6 4 7 4 7 12 13 12 13 1 3 1 3 4 6 4 6 1 15 1 15 2 5 2 5 16 21 16 21 17 22 17 22 23 24 25 23 24 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 32 33 34 32 33 34 32 33 -0.5865 -178.887 179.1498 -0.3649 -10.9292 170.274 -82.7834 39.8532 157.0343 16.1254 -164.3329 4.6443 -176.2146 -173.8999 5.2412 -47.9031 131.4343 130.6689 -49.9938 -1.9434 178.577 179.5378 0.0581 172.5036 -6.6643 -4.3033 176.5287 4.1157 -177.8503 -179.242 -1.208 -73.2811 107.9345 109.6179 -69.1665 179.8687 0.4835 0.5183 -178.8668 -179.4064 0.3335 -0.058 179.6818 -169.3554 70.0742 -49.7569 12.4595 -108.1109 132.058 -0.58 179.827 178.8038 -0.7892 -0.3447 179.593 179.9158 -0.1464 0.1722 -179.6019 179.7629 -0.0112 0.2877 -179.9381 -179.6497 0.1245 -174.5596 -54.5717 65.6268 64.7199 -175.2922 -55.0937 -60.0699 59.918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2230999999998 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890586 0.000000 2.628208 5.988883 0.000000 4.209213 3.013889 4.682729 0.000000 4.762303 2.267143 6.674670 3.724725 0.000000 2.759676 3.980869 2.359855 2.377691 4.889068 0.000000 2.704188 2.329171 4.262141 2.355656 2.426715 2.543166 0.000000 3.099841 2.848261 3.720906 1.209098 3.558482 1.489663 1.501521 0.000000 4.139857 4.691757 2.850635 2.917489 6.003894 1.477288 3.823110 2.534715 0.000000 1.765942 3.425736 3.982697 3.525213 3.030811 3.018448 1.341754 2.516245 4.460049 0.000000 1.768619 4.774422 1.350414 3.521080 5.343532 1.349486 2.928468 2.465885 2.474700 2.765568 0.000000 5.188692 5.140188 4.037302 2.836646 6.418663 2.503651 4.513660 3.035748 1.404658 5.355214 3.630127 0.000000 4.741494 5.435662 2.898654 4.218210 6.969753 2.494356 4.764447 3.703303 1.406138 5.239190 3.034338 2.429747 0.000000 4.098366 1.367141 5.694740 2.843988 1.210169 3.812615 1.489999 2.528049 4.866240 2.455317 4.378917 5.359219 5.782842 0.000000 2.690428 4.068151 5.165362 4.814747 3.071697 4.478999 2.528235 3.914176 5.908829 1.474045 4.086354 6.819956 6.598936 2.994855 0.000000 6.470916 6.183145 4.964403 4.096489 7.660983 3.782128 5.836125 4.380781 2.425486 6.695800 4.816254 1.396672 2.797410 6.584889 8.155015 0.000000 6.120086 6.428561 4.097698 5.146547 8.125521 3.776480 6.030946 4.865238 2.427291 6.603528 4.387321 2.799409 1.396320 6.931733 7.971453 2.420376 0.000000 6.869316 6.761043 4.993172 5.100757 8.434290 4.281333 6.488059 5.142397 2.804076 7.234831 5.125412 2.424535 2.423347 7.284021 8.664554 1.398425 1.398714 0.000000 6.314344 1.468215 7.441205 4.084329 2.735441 5.383042 3.709069 4.197495 5.944424 4.754817 6.236950 6.210802 6.650996 2.428983 5.151116 7.111876 7.496219 7.707926 0.000000 7.001011 2.432047 8.051506 3.950294 3.192734 5.798180 4.299854 4.476770 6.232300 5.490391 6.814485 6.163799 7.125682 3.074005 6.012417 6.997788 7.853509 7.799002 1.512476 0.000000 5.204499 4.973578 4.518369 2.249484 5.971209 2.720366 4.281489 2.791936 2.167367 5.203437 3.884065 1.093300 3.420884 5.033474 6.638831 2.163626 3.892626 3.415611 5.982096 5.730260 0.000000 4.376054 5.519865 2.505596 4.737328 6.995288 2.703156 4.747399 3.978939 2.165233 4.992873 2.824500 3.416629 1.088816 5.819486 6.234088 3.886195 2.158685 3.410067 6.789428 7.470450 4.320474 0.000000 3.642309 3.854306 6.088814 4.886191 2.326589 5.071198 2.741890 4.203992 6.466804 2.147301 4.909035 7.225879 7.270924 2.671778 1.113111 8.567868 8.605164 9.185709 4.697095 5.460695 6.919341 7.009878 0.000000 3.167291 4.224307 5.403530 5.453672 3.578007 4.896738 3.098835 4.478138 6.242199 2.144449 4.451917 7.279276 6.728740 3.422315 1.104477 8.548367 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22736 0.97765 1.00662 1.08660 0.81037 1.79071 1.79846 1.80858 0.21122 0.21031 0.20883 0.61079 0.70929 0.83530 0.27930 0.56553 0.86743 1.13235 0.85930 0.94995 0.88315 1.20503 1.04869 1.18653 0.38885 0.20372 0.38217 1.13225 0.85947 0.94853 0.88124 1.14932 1.05336 1.27392 0.34888 0.23933 0.47191 1.13243 0.85921 0.97209 0.84946 1.33520 1.06271 1.01340 0.42077 0.23972 0.28596 1.13244 0.85922 0.97146 0.84320 1.09602 1.23184 1.08624 0.22295 0.41799 0.34956 1.17420 0.81387 0.74197 0.41263 0.90826 0.89805 0.85021 -0.08535 -0.17292 0.21143 1.17425 0.81376 0.74861 0.39513 0.89530 0.91548 0.83307 -0.00941 -0.22035 0.18171 1.17447 0.81363 0.78154 0.36316 0.92312 0.82136 0.78377 0.03741 0.15707 0.11524 1.17431 0.81383 0.75287 0.43625 0.85258 0.86233 0.90642 0.00031 0.02278 -0.17377 1.17438 0.81377 0.74587 0.66625 0.86844 0.92655 0.79909 -0.00071 0.00884 0.27057 1.17434 0.81384 0.75238 0.61655 0.78799 0.94043 0.84624 0.10192 0.08318 0.24543 1.17437 0.81396 0.75446 0.55359 0.86610 0.83976 0.91890 0.10858 0.12681 0.21871 1.17436 0.81396 0.75458 0.53752 0.85884 0.86858 0.89809 0.13715 0.16459 0.15376 1.17448 0.81372 0.79714 0.27467 0.89509 0.82698 0.77294 0.10596 0.09889 0.12503 1.17412 0.81430 0.72060 0.72608 0.88964 0.93227 0.93709 0.15569 0.21878 0.20989 1.17438 0.81410 0.75448 0.51537 0.86063 0.86117 0.90215 0.09139 0.19613 0.07992 1.17438 0.81412 0.75449 0.51161 0.86410 0.85157 0.90988 0.13317 0.08482 0.14751 1.17439 0.81413 0.75591 0.51791 0.87094 0.85643 0.89243 0.18646 0.15678 0.01829 1.17442 0.81418 0.75378 0.59271 0.86140 0.78057 0.94457 0.12709 0.07424 0.13446 1.17419 0.81438 0.72775 0.67246 0.94298 0.90736 0.88751 0.23301 0.17946 0.14534 0.51081 0.20975 0.51904 0.23953 0.49689 0.21099 0.50375 0.24279 0.50744 0.25172 0.51962 0.25113 0.52015 0.25310 0.52018 0.24991 0.51219 0.26200 0.51470 0.26630 0.47312 0.14800 0.51132 0.26834 0.50667 0.24276 0.50934 0.23835 0.2579 2.9429 2.8261 4.0882 -120.4298 -100.5343 -122.6800 -1.5469 3.7941 2.9726 -5.8818 14.0137 -8.1320 -1.5469 3.7941 2.9726 -74.9239 -27.4663 -50.1266 -12.7685 -50.8862 20.3493 -34.5193 -23.1628 -7.3735 -10.3141 -5202.0477 -2610.9483 -564.5423 -54.7204 272.5339 -231.0690 20.9756 212.1612 -27.8301 -1088.5952 -904.1687 -571.7984 -17.1341 77.7213 -45.8486 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 0 276.2230999999998 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927031 0.000000 2.693586 6.414958 0.000000 4.514226 2.983093 4.821410 0.000000 4.905868 2.336283 6.722002 3.480208 0.000000 2.858880 4.377020 2.412393 2.411740 4.812426 0.000000 2.783235 2.373035 4.375392 2.377212 2.463185 2.590621 0.000000 3.239817 3.028312 3.786417 1.278506 3.434947 1.487315 1.491999 0.000000 4.232025 5.365390 2.846024 2.867716 5.946097 1.497700 3.939079 2.561257 0.000000 1.817312 3.344843 4.119244 3.665414 3.171163 3.095709 1.367712 2.565557 4.587229 0.000000 1.822294 5.070087 1.392912 3.659989 5.343153 1.379522 2.982821 2.505674 2.492159 2.838675 0.000000 5.283916 5.796690 4.018171 2.891645 6.111620 2.533524 4.553602 3.097702 1.420629 5.401011 3.645077 0.000000 4.852421 6.274736 2.919560 4.068454 7.160050 2.537186 4.996891 3.727340 1.420503 5.493442 3.087278 2.445097 0.000000 4.190174 1.384135 5.874830 2.705096 1.252864 3.905305 1.514529 2.511238 5.064037 2.486146 4.482860 5.424935 6.166563 0.000000 2.764894 3.825568 5.385883 4.944325 3.330287 4.604737 2.573597 3.979839 6.097237 1.510285 4.222244 6.884601 6.969612 3.010750 0.000000 6.575722 6.985408 4.944020 4.093864 7.414441 3.830336 5.930091 4.452725 2.458291 6.790232 4.846642 1.411407 2.819972 6.734327 8.281721 0.000000 6.236922 7.382570 4.107897 4.991846 8.297160 3.834068 6.275561 4.910225 2.460493 6.864071 4.445854 2.824248 1.411077 7.341975 8.352406 2.442746 0.000000 6.988220 7.702388 4.988533 5.009074 8.414882 4.344746 6.676551 5.210679 2.847067 7.428560 5.177803 2.451664 2.449108 7.594392 8.938289 1.413863 1.414034 0.000000 6.390996 1.500837 7.876057 3.949973 2.795339 5.739301 3.768793 4.328930 6.583135 4.730574 6.530938 6.812921 7.507373 2.455403 4.976174 7.894829 8.495937 8.676812 0.000000 7.138734 2.482996 8.233154 3.699928 3.388069 5.903540 4.387125 4.498377 6.453962 5.583655 6.935950 6.384642 7.426724 3.184833 6.088644 7.299711 8.220566 8.169979 1.530474 0.000000 5.295181 5.450572 4.499120 2.487761 5.423344 2.742021 4.218894 2.872300 2.179064 5.152320 3.889266 1.092639 3.436858 4.919249 6.562903 2.173089 3.916768 3.439470 6.371421 5.874807 0.000000 4.497488 6.327699 2.578646 4.558920 7.359997 2.747535 5.033638 3.988108 2.179739 5.322336 2.902565 3.438234 1.094541 6.286163 6.719542 3.914507 2.172882 3.438566 7.640211 7.759173 4.343727 0.000000 3.735764 3.404451 6.250170 4.942914 2.587673 5.125139 2.723437 4.209267 6.573613 2.157114 4.992041 7.205351 7.552653 2.566423 1.100666 8.603444 8.895251 9.367276 4.306324 5.459791 6.759544 7.402836 0.000000 3.067703 4.123093 5.661868 5.562804 4.129888 5.085369 3.222930 4.569393 6.557625 2.166886 4.599574 7.492368 7.253666 3.644616 1.106056 8.855724 8.654406 9.377446 5.257661 6.514976 7.293597 6.851306 1.793303 0.000000 2.893384 4.845382 5.540772 5.656718 3.972046 5.096578 3.348910 4.645486 6.582264 2.169521 4.521498 7.333575 7.473274 3.876680 1.105128 8.733557 8.852098 9.417905 5.953809 7.003378 6.974109 7.229971 1.782248 1.786002 0.000000 7.424642 7.527492 5.907571 4.590986 7.784749 4.703742 6.583789 5.135076 3.446733 7.517377 5.759128 2.171676 3.915633 7.238742 8.975395 1.095677 3.437905 2.180075 8.296989 7.533896 2.495467 5.010171 9.208653 9.625369 9.402269 0.000000 6.884630 8.173194 4.629647 5.965633 9.234277 4.708884 7.130354 5.829729 3.449407 7.635337 5.151629 3.920042 2.173201 8.222450 9.090724 3.438292 1.095828 2.180795 9.292601 9.064947 5.012530 2.496449 9.688923 9.293168 9.597234 4.347504 0.000000 8.066370 8.682793 5.973033 5.991432 9.421755 5.440735 7.751112 6.276532 3.943062 8.523289 6.250197 3.444960 3.442867 8.620709 10.032789 2.182287 2.182116 1.095997 9.585856 8.983848 4.344548 4.344004 10.450154 10.466787 10.511223 2.515585 2.516011 0.000000 6.629938 2.128216 8.381499 4.604411 2.472059 6.323693 4.070598 4.879112 7.291163 4.857898 7.001085 7.493976 8.303225 2.598664 4.815533 8.642177 9.347661 9.507038 1.104510 2.194988 6.945492 8.429289 3.957753 5.156318 5.699307 9.005388 10.181435 10.441038 0.000000 6.850587 2.055636 8.316287 4.662693 3.773123 6.278741 4.421791 4.972936 7.089911 5.270566 7.018092 7.440147 7.854495 3.280101 5.440811 8.466642 8.827053 9.112771 1.101509 2.200267 7.123872 7.882881 4.836611 5.507467 6.481296 8.930838 9.530307 9.998011 1.811176 0.000000 2.634753 6.986408 0.991660 5.612226 7.127131 3.242921 4.842597 4.496066 3.811752 4.317889 2.001740 4.916767 3.879614 6.356078 5.394932 5.840306 5.005487 5.885452 8.468607 8.933645 5.314692 3.458847 6.347333 5.628397 5.376454 6.766232 5.447380 6.834664 8.886538 8.911471 0.000000 8.207135 3.439196 9.336660 4.767092 4.204796 7.002854 5.455050 5.602823 7.503642 6.608148 8.041186 7.366696 8.448063 4.173329 6.991210 8.198862 9.176113 9.068626 2.167544 1.106134 6.839253 8.792282 6.272607 7.380468 7.897996 8.354727 9.999752 9.824481 2.562099 2.539393 10.038308 0.000000 7.101626 2.699893 7.873319 3.347227 4.047618 5.529618 4.457665 4.258534 5.882074 5.726757 6.659399 5.815069 6.731431 3.552737 6.442623 6.611885 7.423977 7.376485 2.179970 1.102514 5.448847 7.088281 5.974028 6.812378 7.396719 6.878448 8.220566 8.144990 3.107379 2.554643 8.651312 1.795798 0.000000 6.950855 2.790838 8.011395 3.350955 2.933450 5.654435 4.176217 4.225720 6.196834 5.407655 6.711123 5.963013 7.315259 2.995895 5.968906 6.908845 8.099359 7.925122 2.181939 1.102137 5.299432 7.751346 5.326749 6.567017 6.770467 7.048794 9.025850 8.746756 2.520074 3.112373 8.694001 1.792899 1.786435 0.000000 0.4285452 0.2196248 0.1563052 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11628 NPrTT= 59114 LenC2= 10123 LenP2D= 31904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1277.21422238674 -1276.38803109375 0.826191292989 -1277.22536238474 -0.837331290984 -1277.41923421873 -0.193871833996 -1277.69025649173 -0.271022272992 -1277.70060131719 -0.010344825466 -1277.71040393521 -0.009802618014 -1277.71231682626 -0.001912891059 -1277.71240728091 -0.000090454647 -1277.71244919646 -0.000041915543 -1277.71245459280 -0.000005396344 -1277.71244759513 0.000006997673 -1277.71244739862 0.000000196507 -1277.71244790213 -0.000000503511 -1277.71244816877 -0.000000266639 -1277.71244819957 -0.000000030801 -1277.71244820258 -0.000000003005 -1277.71244820278 -0.000000000203 -1277.71244820278 0.000000000003 -1277.71244820281 -0.000000000036 -1277.71244820 20 1.273771590503e+03 -6.325874211346e+03 2.111933651554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01476676e-01 1.15781057e+00 1.11186942e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000127639 0.032410288 -0.001266412 -0.018226343 -0.000900423 0.008838696 -0.030328194 0.021000173 0.009618445 0.002999366 -0.072608622 -0.048826281 0.060567754 0.011024572 -0.032908780 0.003616317 -0.022923265 -0.004676814 -0.004832156 -0.021955023 -0.001709232 0.001638931 0.072241879 0.043554727 0.004190209 0.007928945 -0.002219996 0.002820844 0.008307181 -0.002317561 0.011197659 -0.003586838 0.000117237 0.004267989 -0.003825026 -0.012018565 -0.000920596 0.003400760 0.005687739 -0.042994584 -0.001573269 0.021057638 0.032779364 0.004004012 -0.000597723 -0.003058678 -0.006944039 -0.005302838 -0.003457111 0.001968035 0.009042269 -0.007984423 -0.006902592 0.001101983 -0.000772993 -0.003245493 0.011256629 -0.000685414 -0.004513557 -0.011582075 -0.001344048 0.000863329 0.001317407 0.001140318 0.001811590 0.002519149 -0.006584224 0.001097741 0.002162338 -0.001791489 0.000938980 0.002463943 -0.004291762 0.002185877 -0.000345301 -0.001340825 -0.003087488 -0.003288818 -0.002538780 0.000342294 0.004580163 -0.004483918 -0.003360146 0.001124700 0.001855963 -0.002387927 0.000308098 0.006345732 -0.003582937 -0.002361543 -0.001174006 -0.004495627 -0.000155350 0.003862338 -0.004947346 0.002502701 -0.002653198 -0.000485333 0.002688128 0.002052319 0.001799292 -0.000364699 0.072608622 0.016710161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1277.73534751068 -1277.73535616466 -0.000008653989 -1277.73535595042 0.000000214247 -1277.73535619185 -0.000000241435 -1277.73535620154 -0.000000009692 -1277.73535620397 -0.000000002422 -1277.73535620414 -0.000000000177 -1277.73535620419 -0.000000000045 -1277.73535620418 0.000000000012 -1277.73535620 9 1.272460984307e+03 -6.258034477863e+03 2.078897615841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -88.147597 -18.833728 -18.804889 -18.764587 -18.739735 -10.037360 -10.024838 -9.992379 -9.985175 -9.953360 -9.944343 -9.936515 -9.923981 -9.916677 -9.900401 -9.899906 -9.899090 -9.897670 -9.897012 -9.883768 -7.749835 -5.772636 -5.767137 -5.760169 -1.014978 -1.009268 -0.937135 -0.932183 -0.812191 -0.776010 -0.742876 -0.720040 -0.695382 -0.679484 -0.667026 -0.652262 -0.609904 -0.587066 -0.561519 -0.538446 -0.535716 -0.515067 -0.499055 -0.477598 -0.472604 -0.448174 -0.423271 -0.413862 -0.410284 -0.407700 -0.399896 -0.395198 -0.391172 -0.380981 -0.379385 -0.368749 -0.364095 -0.354210 -0.351256 -0.347848 -0.340726 -0.335648 -0.329228 -0.319134 -0.313493 -0.299834 -0.296187 -0.294228 -0.289464 -0.255035 -0.251860 -0.236919 -0.222405 -0.219263 -0.202794 -0.198334 -0.094596 -0.072234 -0.058400 -0.034605 -0.026855 -0.024716 -0.001401 0.035427 0.052428 0.068166 0.083861 0.091985 0.100653 0.108843 0.111661 0.120398 0.136004 0.139039 0.147868 0.148660 0.149438 0.161561 0.164528 0.166608 0.174391 0.177697 0.191576 0.194023 0.203883 0.208350 0.212511 0.220643 0.228054 0.232642 0.235321 0.249547 0.254203 0.264264 0.267474 0.276505 0.279823 0.287606 0.289846 0.293422 0.303553 0.310812 0.321398 0.324207 0.332987 0.339848 0.344942 0.350576 0.360132 0.370424 0.372905 0.377347 0.382055 0.397888 0.398396 0.401942 0.409680 0.411528 0.416772 0.425674 0.433500 0.441224 0.447877 0.453157 0.460498 0.474675 0.479702 0.499427 0.503265 0.510013 0.526628 0.531006 0.542922 0.551025 0.564956 0.582709 0.591529 0.605773 0.615011 0.626737 0.634144 0.639892 0.653184 0.666643 0.670908 0.700427 0.713144 0.729827 0.752211 0.760256 0.797042 0.808419 0.817282 0.828211 0.840485 0.863396 0.872572 0.890514 0.895285 0.906814 0.915393 0.933606 0.944048 0.955508 0.980541 0.996993 1.019339 1.047719 1.060963 1.072290 1.078670 1.090194 1.099774 1.104594 1.114945 1.131271 1.134584 1.142373 1.165509 1.180397 1.194071 1.211845 1.240493 1.265815 1.274350 1.302167 1.345508 1.499147 1.653884 1.695052 1.704415 1.789049 5.075890 5.099429 5.271937 7.488625 22.267616 22.434641 22.491091 22.497995 22.542030 22.562637 22.585205 22.589697 22.619243 22.622598 22.665694 22.684697 22.718499 22.737936 22.784332 41.471419 41.508083 41.542061 41.588353 191.761585 121.095616 29.116447 29.115548 29.116953 29.116774 15.955748 15.955877 15.954908 15.954856 15.959653 15.951766 15.952973 15.955367 15.954714 15.956111 15.954491 15.955956 15.955575 15.954737 15.956770 18.391139 17.450517 17.459995 17.470729 2.583549 2.484242 2.574591 2.813722 1.829754 1.531251 1.680363 1.932724 1.646153 1.539248 1.609284 1.738799 1.756440 1.747347 1.618096 1.463996 1.592766 1.798649 1.651919 1.542305 1.408893 1.257993 1.544136 1.486765 1.179343 1.885532 1.332772 1.412040 1.761396 1.426670 1.403811 1.455956 1.260772 1.573922 2.067974 1.678084 1.551101 1.676441 1.838377 1.302429 1.209643 1.660791 1.640863 1.406594 1.838745 2.307671 1.769287 1.910388 2.050734 1.263613 1.688601 2.180740 1.995976 1.828219 1.993745 2.010813 1.514664 1.621529 2.590510 2.084545 2.123220 2.036074 1.307856 1.570825 1.312092 1.674494 1.182126 1.380094 1.626312 1.297974 1.230346 1.293752 1.235894 1.324773 1.303554 1.342835 1.151712 1.304683 1.479341 1.537832 1.358101 1.261610 1.264089 1.614052 1.240567 1.649516 1.549328 1.484176 1.474661 1.315202 1.595442 1.675997 1.292832 1.425998 1.528086 1.371433 1.659219 1.844068 1.530079 2.266284 2.041880 1.736073 1.560727 1.769322 1.900606 1.948865 1.642903 1.755640 1.655456 2.045205 2.193483 1.769058 1.787718 1.988776 2.257160 1.990867 2.198771 2.109361 2.211727 2.277529 2.382184 1.853669 2.250024 2.199441 2.186446 2.051330 2.749443 2.458211 2.343872 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22730 0.97848 1.00610 1.08940 0.84206 1.79002 1.79760 1.80793 0.21158 0.21065 0.20915 0.59803 0.69412 0.82361 0.32215 0.58504 0.85558 1.13243 0.85924 0.95541 0.89413 1.16978 1.07992 1.15867 0.36947 0.27382 0.34238 1.13232 0.85941 0.95130 0.89754 1.11434 1.04281 1.29394 0.35166 0.23586 0.50042 1.13253 0.85913 0.97408 0.87613 1.33338 1.03313 0.99758 0.44304 0.21849 0.35493 1.13255 0.85913 0.97674 0.86387 1.12581 1.17286 1.07306 0.34220 0.41809 0.26554 1.17429 0.81384 0.74423 0.45300 0.90938 0.88483 0.82584 -0.11090 -0.19674 0.24853 1.17431 0.81377 0.75057 0.41772 0.89019 0.90213 0.82176 -0.05161 -0.22748 0.19653 1.17453 0.81366 0.77898 0.38959 0.90559 0.85121 0.74167 -0.01760 0.12426 0.17627 1.17435 0.81390 0.75126 0.44943 0.85856 0.84428 0.89634 -0.05553 0.05099 -0.15095 1.17449 0.81376 0.74346 0.71984 0.84487 0.90608 0.78457 0.02968 0.01672 0.25966 1.17449 0.81380 0.75002 0.68308 0.74839 0.91763 0.83533 0.07946 0.07798 0.24879 1.17441 0.81398 0.75690 0.55234 0.88961 0.81567 0.89742 0.10782 0.14668 0.20393 1.17440 0.81400 0.75525 0.54860 0.87219 0.84146 0.89299 0.10053 0.17278 0.18458 1.17460 0.81377 0.79504 0.33816 0.83919 0.79580 0.80788 0.13693 0.13506 0.07250 1.17417 0.81430 0.72336 0.73194 0.86823 0.93238 0.94055 0.14401 0.21653 0.19409 1.17441 0.81414 0.75450 0.52377 0.87412 0.83692 0.89597 0.05115 0.20552 0.10983 1.17441 0.81415 0.75417 0.52209 0.88147 0.82851 0.89769 0.12156 0.11967 0.12329 1.17443 0.81416 0.75593 0.53421 0.88866 0.83090 0.87985 0.16372 0.17622 0.02100 1.17446 0.81418 0.75240 0.60854 0.81924 0.78006 0.97046 0.11709 0.05411 0.16968 1.17422 0.81441 0.72853 0.67450 0.91866 0.87270 0.92908 0.18020 0.13652 0.22278 0.51427 0.22675 0.51628 0.24498 0.50507 0.21969 0.50377 0.24491 0.50503 0.25096 0.51617 0.25839 0.51642 0.26023 0.51623 0.25747 0.51100 0.25864 0.51603 0.26300 0.47620 0.14632 0.50718 0.28544 0.50713 0.25028 0.50797 0.23783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.210116 -0.235246 -0.379602 -0.222427 -0.229855 0.253699 0.312104 0.061852 0.367372 -0.293135 -0.328966 -0.358759 -0.356779 0.091091 -0.739548 -0.240331 -0.237003 -0.239102 -0.260225 -0.651603 0.258972 0.238734 0.275242 0.251319 0.244009 0.225438 0.223352 0.226301 0.230362 0.220969 0.377485 0.207379 0.242585 0.254199 0.00000 2.61504385e-01 1.54522344e+00 8.05636807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6647 3.9276 2.0477 4.4789 -110.2510 -102.5084 -125.4196 -1.1260 5.4356 3.5108 2.4753 10.2180 -12.6933 -1.1260 5.4356 3.5108 -33.1146 -10.1731 -86.3721 -7.1918 -53.4113 13.1853 -45.4419 -24.9368 -25.4750 -11.3348 -5428.1623 -2555.4535 -566.0759 -32.0321 272.3049 -209.1947 -99.1810 228.8629 -138.4172 -1161.2105 -1060.3394 -564.7091 -46.7818 85.4190 -26.9058 0 -1277.7353562 4.02E-9 7.479E-6 1.8403387,7.5968003,-9.437139,-0.8371583,4.0412452,2.6102272 C01 [X(C15H14O4S1)] 0.2615044 1.5452234 0.8056368 @ 0.000003803 -0.000001151 -0.000005040 0.000015775 0.000014812 -0.000004200 -0.000010734 0.000001319 0.000001632 -0.000009924 0.000024772 0.000008719 0.000005470 -0.000000526 -0.000003295 -0.000001138 0.000017129 -0.000006702 0.000011156 0.000005090 0.000001692 0.000003287 -0.000030831 -0.000003997 -0.000008082 -0.000003775 0.000004662 -0.000007334 0.000000329 0.000003018 -0.000000495 -0.000023253 -0.000002085 -0.000000588 0.000001921 -0.000002326 0.000007504 0.000000330 -0.000009355 -0.000005340 -0.000001397 0.000024145 -0.000000504 0.000002802 -0.000005333 0.000006622 -0.000002854 -0.000007334 -0.000005215 -0.000006639 -0.000007685 -0.000000232 0.000002166 0.000000039 -0.000017609 0.000001171 0.000002770 0.000002457 -0.000001203 -0.000003662 0.000005181 -0.000003003 -0.000003427 -0.000003335 -0.000000965 -0.000003737 -0.000000789 -0.000001782 0.000004513 -0.000004145 0.000002163 0.000002575 -0.000001788 0.000002395 0.000004734 0.000003044 -0.000002529 -0.000003518 -0.000001823 -0.000001962 -0.000006089 0.000001300 -0.000002575 -0.000006292 0.000000240 0.000005833 0.000007038 0.000000910 -0.000002575 0.000005253 -0.000000471 0.000000643 -0.000004181 0.000004097 0.000001455 0.000009959 0.000001355 0.000006045 0.000003160 0.000007342 -0.000003354 0.000004351 276.2230999999998 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000209653 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2230999999998 0 1 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23423.inp" -scrdir="/scratch/" chk=000209653-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 000209653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000027 0.038275 0.012594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.259048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.9405386442 236 548 236 76 76 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 0 276.2230999999998 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927031 0.000000 2.693586 6.414958 0.000000 4.514226 2.983093 4.821411 0.000000 4.905868 2.336283 6.722003 3.480208 0.000000 2.858880 4.377020 2.412393 2.411740 4.812426 0.000000 2.783234 2.373035 4.375392 2.377212 2.463185 2.590621 0.000000 3.239818 3.028312 3.786418 1.278506 3.434947 1.487316 1.492000 0.000000 4.232025 5.365390 2.846025 2.867717 5.946097 1.497699 3.939079 2.561257 0.000000 1.817312 3.344843 4.119244 3.665414 3.171164 3.095708 1.367711 2.565557 4.587228 0.000000 1.822295 5.070087 1.392912 3.659988 5.343153 1.379522 2.982821 2.505674 2.492158 2.838675 0.000000 5.283916 5.796689 4.018171 2.891645 6.111619 2.533523 4.553602 3.097702 1.420629 5.401010 3.645076 0.000000 4.852422 6.274736 2.919561 4.068454 7.160050 2.537186 4.996892 3.727340 1.420503 5.493442 3.087278 2.445097 0.000000 4.190173 1.384135 5.874830 2.705096 1.252865 3.905305 1.514529 2.511238 5.064037 2.486145 4.482860 5.424935 6.166563 0.000000 2.764893 3.825568 5.385882 4.944325 3.330287 4.604737 2.573596 3.979839 6.097236 1.510285 4.222244 6.884600 6.969612 3.010749 0.000000 6.575722 6.985408 4.944020 4.093864 7.414441 3.830336 5.930091 4.452725 2.458291 6.790231 4.846642 1.411408 2.819972 6.734328 8.281721 0.000000 6.236921 7.382569 4.107897 4.991846 8.297159 3.834067 6.275561 4.910225 2.460493 6.864071 4.445853 2.824247 1.411076 7.341975 8.352405 2.442746 0.000000 6.988220 7.702389 4.988533 5.009075 8.414882 4.344746 6.676551 5.210679 2.847067 7.428560 5.177802 2.451664 2.449108 7.594392 8.938289 1.413863 1.414034 0.000000 6.390996 1.500838 7.876058 3.949973 2.795339 5.739301 3.768793 4.328929 6.583136 4.730573 6.530938 6.812920 7.507373 2.455403 4.976174 7.894829 8.495936 8.676812 0.000000 7.138734 2.482996 8.233154 3.699928 3.388069 5.903540 4.387126 4.498377 6.453962 5.583655 6.935951 6.384642 7.426723 3.184834 6.088644 7.299711 8.220565 8.169980 1.530474 0.000000 5.295181 5.450572 4.499120 2.487760 5.423343 2.742021 4.218893 2.872300 2.179064 5.152319 3.889266 1.092639 3.436858 4.919249 6.562902 2.173089 3.916768 3.439470 6.371421 5.874806 0.000000 4.497488 6.327699 2.578646 4.558920 7.359997 2.747535 5.033638 3.988109 2.179739 5.322336 2.902565 3.438234 1.094541 6.286163 6.719541 3.914506 2.172881 3.438566 7.640211 7.759174 4.343727 0.000000 3.735764 3.404451 6.250171 4.942914 2.587673 5.125140 2.723437 4.209267 6.573613 2.157114 4.992041 7.205351 7.552654 2.566423 1.100666 8.603445 8.895251 9.367277 4.306324 5.459791 6.759544 7.402836 0.000000 3.067703 4.123093 5.661868 5.562804 4.129889 5.085369 3.222930 4.569393 6.557625 2.166886 4.599574 7.492367 7.253666 3.644615 1.106056 8.855724 8.654406 9.377446 5.257661 6.514977 7.293596 6.851306 1.793303 0.000000 2.893384 4.845382 5.540772 5.656718 3.972047 5.096578 3.348910 4.645486 6.582264 2.169522 4.521499 7.333575 7.473274 3.876680 1.105129 8.733558 8.852098 9.417905 5.953810 7.003378 6.974109 7.229971 1.782248 1.786001 0.000000 7.424642 7.527492 5.907572 4.590986 7.784749 4.703742 6.583789 5.135076 3.446733 7.517377 5.759127 2.171677 3.915633 7.238742 8.975394 1.095678 3.437905 2.180076 8.296988 7.533896 2.495467 5.010171 9.208653 9.625369 9.402269 0.000000 6.884630 8.173194 4.629647 5.965633 9.234277 4.708884 7.130355 5.829729 3.449407 7.635336 5.151629 3.920042 2.173201 8.222450 9.090724 3.438291 1.095828 2.180795 9.292602 9.064948 5.012531 2.496449 9.688923 9.293168 9.597235 4.347504 0.000000 8.066371 8.682794 5.973034 5.991432 9.421755 5.440736 7.751112 6.276532 3.943063 8.523289 6.250196 3.444961 3.442868 8.620709 10.032789 2.182287 2.182116 1.095997 9.585857 8.983848 4.344549 4.344004 10.450155 10.466788 10.511223 2.515586 2.516011 0.000000 6.629938 2.128217 8.381500 4.604412 2.472059 6.323693 4.070599 4.879113 7.291164 4.857899 7.001086 7.493976 8.303226 2.598665 4.815533 8.642177 9.347661 9.507039 1.104510 2.194989 6.945492 8.429290 3.957753 5.156319 5.699307 9.005388 10.181436 10.441039 0.000000 6.850587 2.055637 8.316287 4.662693 3.773123 6.278742 4.421792 4.972936 7.089911 5.270566 7.018093 7.440147 7.854495 3.280101 5.440811 8.466643 8.827053 9.112772 1.101509 2.200267 7.123872 7.882882 4.836611 5.507468 6.481296 8.930838 9.530308 9.998012 1.811176 0.000000 2.634753 6.986409 0.991660 5.612226 7.127131 3.242921 4.842598 4.496066 3.811751 4.317889 2.001741 4.916767 3.879614 6.356078 5.394932 5.840306 5.005486 5.885451 8.468608 8.933646 5.314692 3.458847 6.347334 5.628397 5.376454 6.766232 5.447380 6.834664 8.886539 8.911472 0.000000 8.207135 3.439196 9.336660 4.767092 4.204796 7.002854 5.455050 5.602822 7.503642 6.608147 8.041185 7.366695 8.448063 4.173329 6.991210 8.198862 9.176112 9.068626 2.167543 1.106134 6.839253 8.792282 6.272607 7.380468 7.897996 8.354726 9.999751 9.824480 2.562098 2.539392 10.038308 0.000000 7.101626 2.699893 7.873319 3.347227 4.047617 5.529618 4.457665 4.258533 5.882074 5.726756 6.659398 5.815069 6.731431 3.552737 6.442622 6.611885 7.423977 7.376485 2.179970 1.102514 5.448846 7.088281 5.974028 6.812378 7.396719 6.878448 8.220566 8.144990 3.107379 2.554643 8.651312 1.795798 0.000000 6.950855 2.790838 8.011395 3.350955 2.933450 5.654435 4.176217 4.225719 6.196834 5.407655 6.711123 5.963012 7.315259 2.995895 5.968905 6.908846 8.099359 7.925123 2.181939 1.102137 5.299432 7.751347 5.326749 6.567017 6.770467 7.048794 9.025850 8.746757 2.520074 3.112373 8.694001 1.792898 1.786435 0.000000 C15H14O4S 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 0 276.2230999999998 AuxInfo=1/0/N:20,15,19,18,16,17,12,13,10,9,7,6,8,14,11,4,5,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SOOO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s6;s1s7;s1s3s6;s9;s9;s2s5s7;s10;s12;s13;s16s17;s2;s19;s12;s13;s15;s15;s15;s16;s17;s18;s19;s19;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4285452 0.2196248 0.1563052 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= 11628 NPrTT= 59114 LenC2= 10123 LenP2D= 31904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1277.20779303870 -1275.41893982308 1.788853215615 -1277.06679441306 -1.647854589979 -1277.65838988962 -0.591595476555 -1277.68612113882 -0.027731249201 -1277.72651407331 -0.040392934495 -1277.73297354540 -0.006459472086 -1277.73487971302 -0.001906167618 -1277.73505398760 -0.000174274589 -1277.73508468528 -0.000030697678 -1277.73541806070 -0.000333375419 -1277.73541764887 0.000000411833 -1277.73541898567 -0.000001336807 -1277.73541917222 -0.000000186545 -1277.73541927629 -0.000000104070 -1277.73541929310 -0.000000016813 -1277.73541929482 -0.000000001722 -1277.73541929485 -0.000000000028 -1277.73541929489 -0.000000000041 -1277.73541929487 0.000000000029 -1277.73541929 20 1.272460565532e+03 -6.258033612595e+03 2.078897089124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728669. 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= 27966 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= 1.22D-14 1.00D-09 XBig12= 6.99D+02 1.18D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.72D+02 3.23D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.93D+00 1.22D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.89D-03 5.78D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.29D-07 4.31D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.49D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.44D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.916 22.092 225.597 -11.995 13.322 124.685 412.180 27.137 524.165 -49.067 58.311 252.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2721.100S 2017-11-12T00:49:21.000+01:00 -88.14760 -18.83373 -18.80490 -18.76460 -18.73974 -10.03738 -10.02485 -9.99239 -9.98518 -9.95336 -9.94435 -9.93653 -9.92398 -9.91668 -9.90041 -9.89991 -9.89909 -9.89768 -9.89702 -9.88376 -7.74984 -5.77264 -5.76714 -5.76017 -1.01498 -1.00927 -0.93714 -0.93219 -0.81219 -0.77602 -0.74288 -0.72004 -0.69538 -0.67949 -0.66703 -0.65226 -0.60991 -0.58707 -0.56152 -0.53845 -0.53572 -0.51507 -0.49906 -0.47760 -0.47261 -0.44818 -0.42328 -0.41386 -0.41029 -0.40770 -0.39990 -0.39520 -0.39118 -0.38098 -0.37939 -0.36875 -0.36409 -0.35421 -0.35126 -0.34785 -0.34073 -0.33565 -0.32923 -0.31913 -0.31350 -0.29984 -0.29619 -0.29423 -0.28947 -0.25504 -0.25186 -0.23693 -0.22241 -0.21926 -0.20280 -0.19834 -0.09460 -0.07224 -0.05840 -0.03461 -0.02686 -0.02472 -0.00140 0.03542 0.05242 0.06816 0.08385 0.09197 0.10064 0.10884 0.11165 0.12039 0.13600 0.13903 0.14786 0.14865 0.14945 0.16156 0.16452 0.16661 0.17438 0.17770 0.19156 0.19401 0.20387 0.20833 0.21250 0.22063 0.22803 0.23264 0.23530 0.24951 0.25416 0.26427 0.26747 0.27648 0.27981 0.28759 0.28984 0.29340 0.30355 0.31081 0.32139 0.32419 0.33297 0.33981 0.34491 0.35056 0.36013 0.37042 0.37291 0.37735 0.38204 0.39790 0.39839 0.40188 0.40963 0.41151 0.41675 0.42567 0.43349 0.44122 0.44786 0.45315 0.46048 0.47469 0.47968 0.49942 0.50324 0.50999 0.52662 0.53099 0.54290 0.55101 0.56496 0.58269 0.59152 0.60577 0.61499 0.62674 0.63412 0.63990 0.65317 0.66660 0.67090 0.70041 0.71312 0.72982 0.75221 0.76024 0.79703 0.80840 0.81727 0.82819 0.84049 0.86339 0.87255 0.89050 0.89527 0.90680 0.91538 0.93358 0.94404 0.95550 0.98052 0.99698 1.01933 1.04767 1.06093 1.07231 1.07865 1.09020 1.09977 1.10458 1.11490 1.13126 1.13459 1.14236 1.16551 1.18040 1.19409 1.21181 1.24048 1.26581 1.27435 1.30216 1.34551 1.49914 1.65388 1.69504 1.70443 1.78905 5.07588 5.09943 5.27193 7.48862 22.26761 22.43463 22.49109 22.49798 22.54202 22.56263 22.58520 22.58969 22.61924 22.62260 22.66569 22.68469 22.71849 22.73793 22.78432 41.47142 41.50807 41.54205 41.58834 191.76158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.210146 -0.235137 -0.379601 -0.222391 -0.229733 0.253468 0.312244 0.061818 0.367428 -0.293186 -0.328937 -0.358700 -0.356639 0.090745 -0.739535 -0.240314 -0.236989 -0.239121 -0.260266 -0.651595 0.258942 0.238667 0.275263 0.251321 0.243999 0.225422 0.223340 0.226306 0.230399 0.220980 0.377481 0.207369 0.242585 0.254219 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 20 S O O O O C C C C C C C C C C C C C C C 0.210146 -0.235137 -0.002120 -0.222391 -0.229733 0.253468 0.312244 0.061818 0.367428 -0.293186 -0.328937 -0.099758 -0.117972 0.090745 0.031049 -0.014892 -0.013649 -0.012815 0.191113 0.052579 0.00000 1.94265010e-01 1.62890456e+00 6.43737661e-01 2.48915617e+02 2.20917609e+01 2.25596648e+02 -1.19947022e+01 1.33220260e+01 1.24684753e+02 -4.6928 -0.0022 -0.0015 -0.0009 6.1603 8.5840 22.6136 40.4349 50.6553 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 22.4919 40.3740 50.6473 52.8630 67.3862 70.2093 78.8383 93.7351 113.4409 148.3706 160.9501 184.6697 198.9450 220.9695 242.4174 247.4981 276.2763 300.2443 307.8036 367.1952 368.7607 387.5490 401.1938 403.5130 433.9498 474.3863 499.1636 522.7710 543.0837 573.4143 612.0209 620.3870 644.8015 686.5941 697.2005 741.5394 759.5092 787.4585 796.3486 811.2339 822.3684 844.3149 855.8665 920.7468 969.7062 987.9480 991.0366 991.6481 1015.8906 1032.7952 1040.5946 1047.1642 1084.6571 1097.2904 1101.5574 1124.1483 1156.0069 1160.9833 1172.8941 1196.3284 1211.2975 1252.6842 1272.9532 1317.1925 1328.5060 1350.0246 1376.7385 1397.0657 1400.9605 1431.8234 1454.4470 1457.6287 1461.4646 1470.8205 1481.7037 1483.3631 1507.1678 1579.0128 1589.4249 1610.6515 1618.3566 1635.8419 2988.5741 2997.2282 3028.6744 3067.9612 3093.7620 3098.8283 3116.8993 3124.0034 3124.5510 3136.4253 3151.5438 3163.9230 3181.6445 3541.3432 5.9297 3.8144 3.7460 3.5625 4.6627 1.2299 3.5744 4.4879 5.1832 3.9731 4.1288 5.6657 1.4038 1.1767 6.5201 4.3839 5.2922 3.3796 3.7129 7.7464 6.9841 6.5256 5.8511 3.1128 3.9396 5.8586 4.2735 6.3914 8.2192 8.7785 6.8178 7.4215 6.5791 5.3132 1.7913 2.5000 3.8894 3.2517 4.2174 4.0991 1.7385 1.2531 3.3036 1.4650 1.3979 2.9493 3.4179 1.4838 4.1379 2.1985 1.6386 2.3293 1.6861 2.2593 3.6437 4.2677 1.7000 3.4157 1.0547 1.1258 1.8830 3.9891 1.1260 2.0071 2.5439 1.3120 7.5518 1.2221 1.2012 2.2892 1.0625 1.0545 1.0854 1.0566 1.0886 2.2226 9.7219 6.5333 6.8946 6.0928 10.0043 8.4628 1.0377 1.0371 1.0597 1.0979 1.0981 1.1030 1.0981 1.0847 1.1046 1.0892 1.0944 1.0985 1.0965 1.0665 0.0018 0.0037 0.0057 0.0059 0.0125 0.0036 0.0131 0.0232 0.0393 0.0515 0.0630 0.1138 0.0327 0.0339 0.2258 0.1582 0.2380 0.1795 0.2073 0.6154 0.5596 0.5775 0.5549 0.2986 0.4371 0.7768 0.6274 1.0291 1.4283 1.7006 1.5046 1.6829 1.6116 1.4757 0.5130 0.8100 1.3219 1.1880 1.5758 1.5894 0.6927 0.5263 1.4258 0.7317 0.7745 1.6960 1.9778 0.8597 2.5161 1.3817 1.0454 1.5049 1.1688 1.6028 2.6050 3.1775 1.3385 2.7126 0.8549 0.9494 1.6278 3.6882 1.0750 2.0517 2.6453 1.4089 8.4334 1.4054 1.3890 2.7651 1.3242 1.3201 1.3659 1.3467 1.4082 2.8814 13.0114 9.5974 10.2621 9.3125 15.4377 13.3427 5.4609 5.4893 5.7273 6.0888 6.1925 6.2403 6.2852 6.2373 6.3538 6.3130 6.4042 6.4787 6.5396 7.8804 1.7669 2.8018 2.7370 2.1478 0.2291 0.0853 1.2018 2.9893 2.2286 0.9775 1.9211 1.3071 2.4142 136.9002 4.4840 0.2718 1.0717 14.5366 4.1267 2.3872 4.5334 0.2615 1.2038 0.3519 6.2428 9.3452 10.0313 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