Gaussian 09 GINC-KIMIK2076 CBGUSER 000198115 EM64L-G09RevD.01 6-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 311.1888609999998 0 1 AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22560.inp" -scrdir="/scratch/" chk=000198115.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 000198115 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 32 31 16 16 16 16 14 14 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 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 2 4 5 6 12 14 16 18 19 8 14 16 10 11 22 23 12 24 25 13 26 27 28 29 30 31 32 15 17 33 17 34 20 35 36 21 37 38 39 40 41 42 43 44 1.8999 1.7362 1.6258 1.6405 1.4795 1.356 1.3577 1.4665 1.4665 1.3088 1.3712 1.37 1.5326 1.5353 1.1079 1.1077 1.5239 1.1091 1.1094 1.5266 1.108 1.1079 1.1024 1.1031 1.0962 1.0961 1.0962 1.4303 1.3802 1.09 1.4165 1.089 1.5151 1.1081 1.1103 1.517 1.1064 1.1078 1.0969 1.0999 1.0999 1.0951 1.0991 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 1 4 4 5 12 2 2 2 8 7 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 3 3 3 10 10 28 11 11 11 30 30 31 3 3 7 14 14 17 4 4 8 15 15 16 5 5 5 20 20 35 6 6 6 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 6 5 6 6 14 16 18 19 14 16 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 7 15 15 17 33 33 8 17 17 16 34 34 20 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.1311 124.9116 116.4396 106.715 92.773 96.0884 117.1081 107.7509 117.744 116.6384 118.5416 120.8016 111.2101 110.1065 110.1381 109.6967 109.712 105.8368 110.6381 110.6638 110.6274 109.8075 109.751 105.2187 111.5716 109.9041 109.9224 109.7178 109.731 105.8329 102.0402 108.0709 108.1986 113.8292 113.7999 110.2971 111.7067 111.7251 111.1387 107.3782 107.3168 107.3336 120.8373 115.9124 123.2494 117.8121 119.4406 122.7473 112.0325 124.2482 123.7193 115.8721 123.4026 120.7253 110.1335 111.3974 99.3446 113.3683 112.4002 109.3641 102.6684 109.1005 109.4472 112.1617 112.1226 110.9747 111.0942 111.3443 112.7692 107.2722 106.8662 107.202 111.5512 111.0644 111.0112 108.3135 108.3673 106.337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 5 6 1 4 6 1 4 5 14 14 14 12 12 2 2 2 2 2 2 2 2 14 8 8 7 7 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 3 3 7 7 14 14 33 33 4 4 8 8 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 4 5 5 5 6 6 6 12 12 12 14 14 16 16 18 18 18 19 19 19 8 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 18 18 18 19 19 19 10 28 29 7 15 8 17 20 35 36 21 37 38 16 3 15 4 17 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 17 33 17 33 16 34 16 34 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 67.1771 -74.9437 -172.1485 -3.9655 132.9311 -132.3175 46.4486 -72.3153 -179.4578 -178.601 61.1256 -58.305 -1.8152 178.5279 8.3762 -171.5455 81.109 -45.5737 -160.7487 179.5573 60.4138 -61.1871 0.4424 179.6266 -0.7424 -179.8199 0.1023 179.9947 58.0541 -58.1608 -58.1982 179.8611 63.6463 58.1467 -63.794 179.9912 179.9814 58.0438 -58.0516 57.9362 -64.0014 179.9032 -57.9231 -179.8607 64.0439 179.9247 -63.9121 63.6236 -57.6331 58.5301 -173.9342 57.5664 173.7297 -58.7346 -60.1328 60.1768 -179.9611 61.9123 -177.7781 -57.9161 177.7898 -61.9006 57.9615 -179.8789 0.0398 0.4734 -179.608 0.0704 -179.9693 -179.8453 0.1149 179.5545 -0.4069 -0.3582 179.6804 155.8304 36.3311 -84.2246 -78.5989 161.9017 41.3461 46.0655 -73.4338 166.0106 -179.2481 59.812 -58.2764 -62.2667 176.7934 58.7051 63.3814 -57.5585 -175.6468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 264 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 44 44 44 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= 16290 NPrTT= 79909 LenC2= 12644 LenP2D= 37343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.88D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00314 0.00341 0.00377 0.00417 0.00511 0.00640 0.00668 0.00720 0.00842 0.01439 0.01860 0.01998 0.02007 0.02117 0.02158 0.02271 0.02292 0.02601 0.02876 0.03486 0.03545 0.03737 0.04792 0.04822 0.04885 0.04955 0.05373 0.05427 0.05502 0.05542 0.05556 0.05576 0.05638 0.05653 0.05714 0.05803 0.05836 0.06048 0.08166 0.08346 0.08362 0.11045 0.11151 0.11493 0.11898 0.12070 0.12216 0.12231 0.13388 0.13472 0.13637 0.13994 0.15735 0.15793 0.15972 0.15998 0.16001 0.16003 0.16007 0.16021 0.16031 0.16056 0.16259 0.16543 0.17347 0.21407 0.21836 0.21906 0.21931 0.22083 0.22377 0.22473 0.22683 0.23472 0.24360 0.24781 0.25072 0.25219 0.26704 0.27323 0.28950 0.29463 0.29926 0.30027 0.30518 0.30747 0.31122 0.32401 0.32641 0.32678 0.32717 0.32818 0.32831 0.32840 0.32847 0.32853 0.32879 0.32991 0.33360 0.33424 0.33693 0.33723 0.33765 0.33859 0.34043 0.34116 0.34121 0.34235 0.34499 0.34827 0.34991 0.35662 0.36134 0.38583 0.39324 0.41614 0.42262 0.44618 0.47476 0.48099 0.49272 0.50517 0.54425 0.60626 0.61371 RFO step: Lambda=-2.40914614D-07. 1 2 3 0.00281387 0.00000572 0.00000000 0.00000225 0.00000027 0.00000027 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.89596 3.42740 3.22813 3.24001 2.82479 2.60544 2.61522 2.84142 2.82474 2.59895 2.57624 2.56286 2.92329 2.92140 2.09751 2.09739 2.88738 2.09228 2.09188 2.91731 2.09539 2.09562 2.09037 2.08946 2.09070 2.09060 2.08872 2.69938 2.63428 2.06436 2.69197 2.06350 2.88715 2.08622 2.08373 2.88214 2.08962 2.09249 2.09129 2.08545 2.08490 2.08964 2.08403 2.08427 1.99651 2.12570 2.06726 1.87162 1.65290 1.67129 2.04339 2.06978 2.08910 2.06368 2.06664 2.09308 1.96823 1.91567 1.91199 1.90447 1.90429 1.85576 1.94526 1.91686 1.91922 1.90441 1.90916 1.86723 1.96793 1.90571 1.90508 1.91348 1.91250 1.85573 1.86172 1.89314 1.89570 1.96088 1.96572 1.88461 1.93817 1.93699 1.94484 1.87864 1.88107 1.88139 2.07847 2.04777 2.15695 2.05237 2.09197 2.13884 2.04865 2.07774 2.15670 2.04064 2.14169 2.10086 1.92794 1.89942 1.78689 1.97803 1.95922 1.90208 1.84597 1.89305 1.90135 1.95482 1.95672 1.90937 1.90819 1.93559 1.93680 1.89032 1.88991 1.90187 1.91470 1.93214 1.93141 1.89623 1.89427 1.89426 1.13424 -1.27915 -2.98125 -0.48559 1.86204 -2.73249 0.82197 -1.29081 3.10942 3.13735 1.02146 -1.02275 0.01544 -3.12329 0.25433 -2.90156 1.60249 -0.57955 -2.59117 -2.97195 1.21141 -0.86550 -0.00114 -3.13709 0.00145 3.12604 -0.00055 -3.13143 1.03911 -1.01119 -1.00414 -3.11678 1.11611 1.02732 -1.08532 -3.13562 -3.12437 1.02732 -0.99457 1.02521 -1.10629 -3.12818 -0.99559 -3.12709 1.13421 -3.09070 -1.01851 1.11439 -0.97081 1.10138 -3.04890 1.06641 3.13859 -1.01168 -1.04482 1.04417 3.14107 1.08230 -3.11189 -1.01499 3.11276 -1.08143 1.01547 3.13854 -0.00456 -0.00005 3.14003 -0.00155 3.14017 -3.14159 0.00013 -3.12444 0.01703 0.00192 -3.13980 3.03479 0.95156 -1.16493 -1.11177 3.08818 0.97169 1.05251 -1.03072 3.13598 -3.12507 1.06556 -1.03540 -1.06608 3.12454 1.02358 1.08810 -1.00446 -3.10542 0.00004 -0.00003 -0.00002 0.00004 0.00004 0.00000 0.00011 0.00002 0.00009 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00006 0.00002 0.00004 -0.00003 0.00008 0.00007 0.00006 0.00008 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00090 0.00090 0.00082 0.00088 0.00102 0.00096 0.00094 0.00090 0.00083 0.00082 0.00081 0.00075 0.00073 -0.00011 -0.00010 -0.00015 -0.00002 -0.00001 -0.00006 -0.00009 -0.00008 -0.00013 0.00110 0.00075 -0.00066 -0.00100 0.00026 -0.00003 0.00062 0.00032 0.00023 0.00052 0.00013 0.00042 0.00069 0.00063 0.00055 0.00058 0.00053 0.00044 0.00066 0.00061 0.00052 -0.00056 -0.00051 -0.00050 -0.00073 -0.00069 -0.00068 -0.00056 -0.00052 -0.00050 0.00039 -0.00048 0.00005 0.00011 0.00005 -0.00001 0.00024 0.00005 0.00033 0.00002 -0.00005 -0.00009 0.00007 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00005 0.00003 0.00004 0.00007 -0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00006 0.00002 0.00003 0.00001 0.00005 0.00002 0.00016 0.00019 -0.00044 -0.00025 0.00031 0.00001 0.00018 -0.00039 0.00012 -0.00005 -0.00002 0.00001 -0.00002 0.00004 -0.00006 0.00005 -0.00003 0.00001 0.00020 -0.00011 0.00004 -0.00015 0.00000 0.00000 0.00013 0.00001 -0.00006 0.00001 -0.00006 -0.00005 0.00009 0.00002 0.00013 -0.00012 -0.00011 -0.00001 0.00006 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00010 -0.00010 -0.00001 0.00001 -0.00017 0.00016 -0.00021 0.00017 0.00005 -0.00004 0.00010 -0.00006 0.00020 -0.00022 0.00009 -0.00007 -0.00013 0.00014 0.00006 -0.00019 -0.00010 0.00004 0.00009 0.00007 -0.00019 0.00012 0.00015 0.00002 -0.00007 -0.00003 0.00004 -0.00013 0.00007 -0.00002 0.00004 0.00000 -0.00251 -0.00270 -0.00277 0.00117 0.00133 0.00163 0.00000 -0.00022 -0.00001 0.00005 0.00013 0.00006 0.00055 -0.00076 0.00310 0.00327 -0.00139 -0.00128 -0.00139 -0.00046 -0.00044 -0.00037 -0.00016 -0.00076 0.00065 -0.00011 -0.00029 0.00033 0.00046 0.00050 0.00042 0.00055 0.00058 0.00042 0.00055 0.00058 0.00099 0.00088 0.00096 0.00091 0.00080 0.00088 0.00088 0.00077 0.00085 0.00089 0.00091 0.00073 0.00078 0.00080 0.00062 0.00070 0.00072 0.00054 -0.00014 -0.00014 -0.00018 -0.00003 -0.00003 -0.00007 -0.00011 -0.00011 -0.00015 0.00072 0.00050 -0.00067 -0.00088 0.00020 -0.00006 0.00043 0.00017 0.00008 0.00033 0.00026 0.00051 0.00108 0.00111 0.00097 0.00089 0.00092 0.00077 0.00092 0.00095 0.00081 -0.00101 -0.00092 -0.00089 -0.00117 -0.00109 -0.00105 -0.00098 -0.00089 -0.00086 3.89635 3.42692 3.22818 3.24012 2.82484 2.60542 2.61546 2.84146 2.82507 2.59897 2.57619 2.56278 2.92336 2.92141 2.09753 2.09739 2.88741 2.09227 2.09188 2.91732 2.09540 2.09565 2.09035 2.08948 2.09075 2.09063 2.08876 2.69945 2.63427 2.06436 2.69196 2.06352 2.88710 2.08617 2.08372 2.88211 2.08960 2.09247 2.09135 2.08547 2.08493 2.08966 2.08407 2.08429 1.99667 2.12589 2.06682 1.87137 1.65320 1.67130 2.04357 2.06939 2.08922 2.06364 2.06662 2.09308 1.96821 1.91571 1.91193 1.90452 1.90426 1.85577 1.94546 1.91675 1.91926 1.90426 1.90917 1.86723 1.96807 1.90572 1.90502 1.91349 1.91244 1.85568 1.86181 1.89316 1.89584 1.96075 1.96561 1.88460 1.93823 1.93696 1.94486 1.87863 1.88106 1.88137 2.07857 2.04767 2.15694 2.05238 2.09180 2.13900 2.04844 2.07791 2.15675 2.04060 2.14179 2.10080 1.92813 1.89920 1.78698 1.97796 1.95910 1.90222 1.84603 1.89286 1.90125 1.95486 1.95682 1.90945 1.90800 1.93571 1.93695 1.89034 1.88984 1.90184 1.91474 1.93201 1.93148 1.89621 1.89431 1.89427 1.13173 -1.28184 -2.98402 -0.48442 1.86338 -2.73086 0.82197 -1.29103 3.10941 3.13740 1.02159 -1.02269 0.01599 -3.12406 0.25744 -2.89829 1.60110 -0.58083 -2.59256 -2.97241 1.21097 -0.86587 -0.00130 -3.13784 0.00210 3.12594 -0.00083 -3.13110 1.03957 -1.01069 -1.00372 -3.11623 1.11669 1.02774 -1.08477 -3.13504 -3.12338 1.02819 -0.99361 1.02612 -1.10549 -3.12730 -0.99471 -3.12632 1.13506 -3.08981 -1.01761 1.11512 -0.97003 1.10218 -3.04828 1.06711 3.13932 -1.01114 -1.04496 1.04403 3.14089 1.08227 -3.11192 -1.01506 3.11265 -1.08155 1.01531 3.13925 -0.00407 -0.00072 3.13915 -0.00135 3.14011 -3.14117 0.00029 -3.12436 0.01736 0.00217 -3.13929 3.03587 0.95267 -1.16396 -1.11088 3.08910 0.97247 1.05344 -1.02977 3.13679 -3.12607 1.06464 -1.03629 -1.06726 3.12345 1.02252 1.08713 -1.00535 -3.10628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000022 0.009674 0.002816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.388569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 2 4 5 6 12 14 16 18 19 8 14 16 10 11 22 23 12 24 25 13 26 27 28 29 30 31 32 15 17 33 17 34 20 35 36 21 37 38 39 40 41 42 43 44 2.0617 1.8137 1.7083 1.7145 1.4948 1.3787 1.3839 1.5036 1.4948 1.3753 1.3633 1.3562 1.5469 1.5459 1.11 1.1099 1.5279 1.1072 1.107 1.5438 1.1088 1.109 1.1062 1.1057 1.1064 1.1063 1.1053 1.4285 1.394 1.0924 1.4245 1.092 1.5278 1.104 1.1027 1.5252 1.1058 1.1073 1.1067 1.1036 1.1033 1.1058 1.1028 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 1 4 4 5 12 2 2 2 8 7 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 3 3 3 10 10 28 11 11 11 30 30 31 3 3 7 14 14 17 4 4 8 15 15 16 5 5 5 20 20 35 6 6 6 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 6 5 6 6 14 16 18 19 14 16 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 7 15 15 17 33 33 8 17 17 16 34 34 20 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.3916 121.7936 118.4454 107.2359 94.704 95.758 117.0775 118.5895 119.6967 118.2404 118.4098 119.9244 112.7712 109.7597 109.5489 109.1181 109.1077 106.3273 111.4552 109.8278 109.963 109.1145 109.3869 106.9841 112.7541 109.1894 109.153 109.6343 109.5783 106.3256 106.6687 108.4687 108.6157 112.35 112.6273 107.9804 111.0491 110.9815 111.4309 107.6383 107.7774 107.7957 119.0874 117.3285 123.5839 117.5922 119.8612 122.5466 117.3791 119.0458 123.5697 116.92 122.7098 120.3701 110.4627 108.8287 102.381 113.3329 112.2551 108.9814 105.7662 108.4637 108.9394 112.0029 112.1119 109.3989 109.3314 110.9012 110.9705 108.3076 108.2837 108.9692 109.7044 110.7034 110.6618 108.6462 108.5335 108.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 5 6 1 4 6 1 4 5 14 14 14 12 12 2 2 2 2 2 2 2 2 14 8 8 7 7 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 3 3 7 7 14 14 33 33 4 4 8 8 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 4 4 5 5 5 6 6 6 12 12 12 14 14 16 16 18 18 18 19 19 19 8 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 18 18 18 19 19 19 10 28 29 7 15 8 17 20 35 36 21 37 38 16 3 15 4 17 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 17 33 17 33 16 34 16 34 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 64.9873 -73.2897 -170.8129 -27.8224 106.6873 -156.5602 47.0953 -73.9582 178.1565 179.7567 58.5251 -58.5992 0.8844 -178.9515 14.5722 -166.247 91.816 -33.2058 -148.4632 -170.28 69.4089 -49.5895 -0.0651 -179.742 0.0831 179.1092 -0.0313 -179.4179 59.5367 -57.9369 -57.5327 -178.5782 63.9483 58.8611 -62.1843 -179.6578 -179.0133 58.8609 -56.9849 58.7401 -63.3858 -179.2315 -57.0432 -179.169 64.9852 -177.0842 -58.3565 63.85 -55.6232 63.1044 -174.689 61.1006 179.8282 -57.9652 -59.8636 59.8267 179.9703 62.0113 -178.2983 -58.1548 178.3481 -61.9616 58.182 179.8249 -0.2615 -0.003 179.9106 -0.0888 179.9184 -179.9999 0.0073 -179.0172 0.9758 0.1097 -179.8972 173.8807 54.5201 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 311.1888609999998 AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.899921 0.000000 6.074818 5.979553 0.000000 3.053109 1.736250 5.370031 0.000000 3.128638 1.625768 6.056118 2.698405 0.000000 3.012759 1.640546 7.478323 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AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061652 0.000000 6.815239 6.497695 0.000000 3.260108 1.813701 5.462477 0.000000 3.298419 1.708255 6.682794 2.836145 0.000000 3.249224 1.714542 7.917916 2.595997 2.538795 0.000000 4.699118 4.278865 2.363681 3.610493 4.385409 5.806483 0.000000 3.622322 2.922794 3.613115 2.341105 3.179497 4.431514 1.375303 0.000000 9.320259 9.327590 3.821617 8.776472 9.105750 10.922544 5.176989 6.526375 0.000000 8.594735 8.495343 2.424733 7.712931 8.449534 10.029029 4.226973 5.601220 1.546938 0.000000 10.801289 10.833572 4.999770 10.203698 10.635340 12.416462 6.633809 7.999421 1.545938 2.575693 0.000000 7.134409 6.981614 1.494815 6.277509 6.934565 8.530553 2.725571 4.100106 2.541006 1.527937 3.926910 0.000000 11.677481 11.781197 6.349605 11.323498 11.453047 13.395985 7.716024 9.044328 2.572802 3.954646 1.543774 5.113769 0.000000 5.637288 5.175600 1.378737 4.083817 5.463773 6.554459 1.363286 2.352466 4.977549 3.714889 6.275231 2.451870 7.546018 0.000000 5.790942 5.145370 2.397855 3.668160 5.694922 6.262337 2.460374 2.807846 6.209788 4.815533 7.385688 3.759042 8.746126 1.428450 0.000000 3.760848 2.758072 4.079305 1.383913 3.448399 3.916951 2.364676 1.356209 7.466710 6.352080 8.865429 4.944502 10.028686 2.700577 2.402215 0.000000 4.945759 4.074798 3.658062 2.420493 4.816370 4.998875 2.829986 2.450538 7.388123 6.076275 8.650107 4.865801 9.952659 2.414190 1.394000 1.424529 0.000000 3.640784 2.779199 6.412624 3.866464 1.503612 3.949184 4.109072 3.232556 8.256911 7.824817 9.797451 6.338798 10.464197 5.382449 5.977857 4.028933 5.403777 0.000000 3.654599 2.756703 8.598704 3.208394 3.977654 1.494788 6.654927 5.312372 11.812005 10.816004 13.270161 9.356357 14.325880 7.227112 6.719854 4.554936 5.378401 5.324950 0.000000 3.896950 3.564131 7.718724 5.044054 2.490237 4.485537 5.419575 4.581870 9.224381 8.955057 10.757242 7.501390 11.278516 6.740418 7.380039 5.368195 6.777475 1.527813 5.779688 0.000000 4.998260 4.025822 9.986254 4.529817 4.880691 2.408198 8.031874 6.672664 13.198159 12.213540 14.665201 10.747582 15.705148 8.608021 8.055936 5.909575 6.685763 6.279170 1.525165 6.570536 0.000000 8.909397 9.138819 4.148071 8.758970 8.969414 10.793057 5.168903 6.465804 1.109957 2.187693 2.178512 2.770247 2.803554 5.161549 6.463936 7.496813 7.554870 8.032857 11.664382 8.864950 13.077373 0.000000 9.363644 9.208705 4.119635 8.734106 8.787594 10.769345 5.172112 6.464821 1.109894 2.184924 2.178330 2.777488 2.789974 5.136531 6.417158 7.474313 7.512367 7.870101 11.769558 8.827549 13.096213 1.776660 0.000000 9.201600 8.884052 2.613866 7.945240 8.779703 10.324795 4.625488 5.962301 2.186502 1.107187 2.822406 2.160643 4.252854 3.928532 4.844513 6.579288 6.154158 8.253288 11.120846 9.480827 12.469876 3.103379 2.534550 0.000000 8.757483 8.830054 2.664102 7.987499 8.982126 10.367283 4.638337 5.980419 2.188080 1.106974 2.811852 2.163996 4.256987 3.971549 4.912334 6.618762 6.214962 8.430782 11.025444 9.538983 12.466395 2.551402 3.102533 1.779686 0.000000 10.930722 11.101158 5.128678 10.419467 11.065921 12.695989 6.907302 8.273632 2.178605 2.807519 1.108835 4.218304 2.182460 6.438323 7.459950 9.065428 8.758052 10.287862 13.446749 11.245374 14.882342 2.526518 3.092355 3.158794 2.588479 0.000000 11.299220 11.152939 5.091395 10.389156 10.915947 12.669213 6.901929 8.265535 2.178222 2.792192 1.108956 4.214223 2.181827 6.405883 7.404144 9.036598 8.707616 10.161110 13.529689 11.218042 14.890784 3.092286 2.536752 2.583360 3.116367 1.774992 0.000000 7.130477 6.763467 2.122671 6.163671 6.456154 8.277340 2.656161 3.942389 2.810026 2.200827 4.259977 1.106178 5.269474 2.716202 4.055729 4.902388 5.007948 5.772017 9.246360 6.954877 10.566989 3.119351 2.588809 2.552276 3.104459 4.792731 4.460639 0.000000 6.528203 6.668482 2.124207 6.176330 6.720486 8.302076 2.646518 3.939478 2.857530 2.203889 4.287863 1.105696 5.324337 2.718832 4.068612 4.908840 5.020558 6.032463 9.094314 7.052807 10.527466 2.634820 3.203413 3.102511 2.527345 4.460573 4.812512 1.789222 0.000000 11.396425 11.676472 6.592800 11.354313 11.387339 13.334695 7.754596 9.044886 2.840307 4.284834 2.198666 5.273897 1.106350 7.711696 8.970711 10.095324 10.120425 10.329384 14.249167 11.026115 15.648297 2.618014 3.149758 4.822418 4.491708 2.549120 3.108592 5.481624 5.252575 0.000000 11.751476 11.724903 6.562048 11.324968 11.239814 13.307881 7.748493 9.036188 2.838960 4.273241 2.197771 5.269242 1.106298 7.682927 8.922387 10.067864 10.074924 10.201648 14.326670 10.997572 15.655120 3.169944 2.601959 4.462767 4.815664 3.108354 2.546977 5.190738 5.555201 1.785956 0.000000 12.718349 12.828157 7.195799 12.311609 12.525021 14.436015 8.712783 10.057793 3.536167 4.772295 2.202692 6.055058 1.105305 8.449987 9.585146 10.995601 10.838092 11.557067 15.340823 12.383061 16.727902 3.818014 3.807919 4.943608 4.942341 2.529583 2.528949 6.263263 6.307389 1.786738 1.786904 0.000000 6.777312 6.163097 2.620068 4.593981 6.749830 7.181361 3.431175 3.898937 6.361609 4.863806 7.362238 4.108982 8.808232 2.188090 1.092412 3.420507 2.185203 7.059422 7.524677 8.470246 8.823944 6.725606 6.664415 4.736993 4.822922 7.348505 7.274281 4.538647 4.554984 9.115141 9.053233 9.555752 0.000000 5.401731 4.445623 4.576192 2.662068 5.339387 5.031419 3.920789 3.424560 8.367671 6.998787 9.570680 5.872478 10.917418 3.431178 2.186489 2.189644 1.091955 6.145094 5.164905 7.482160 6.371386 8.569340 8.517307 7.000634 7.070859 9.634891 9.573463 6.042433 6.058059 11.115769 11.060546 11.768839 2.571779 0.000000 3.304816 2.832415 5.516655 3.668973 2.133329 4.335360 3.208870 2.481787 7.347828 6.893940 8.893672 5.398944 9.599759 4.537407 5.265164 3.517543 4.849779 1.103980 5.568089 2.211126 6.716608 7.075154 7.053515 7.399613 7.442119 9.324309 9.307121 4.933843 5.006505 9.434752 9.416891 10.690047 6.348326 5.703712 0.000000 4.689104 3.574245 6.406797 4.343522 2.046385 4.576662 4.258522 3.565861 8.077150 7.701184 9.590513 6.272059 10.218745 5.470165 6.113522 4.379184 5.645564 1.102663 6.023009 2.196849 6.877659 7.964070 7.562921 8.021896 8.423180 10.180352 9.870271 5.546166 6.126139 10.169097 9.856044 11.301798 7.154634 6.404483 1.796255 0.000000 4.022687 3.053356 8.120121 2.841839 4.386262 2.122286 6.383006 5.107107 11.532000 10.428534 12.941797 9.023283 14.082317 6.758104 6.067215 4.122688 4.693325 5.745559 1.105777 6.426994 2.193758 11.451923 11.544946 10.670500 10.583755 13.074097 13.145409 8.985472 8.836961 14.061693 14.127031 15.063098 6.772582 4.312083 5.852905 6.375884 0.000000 3.107367 2.903793 8.744199 3.623887 4.311333 2.129540 6.778591 5.475063 11.841424 10.889954 13.300086 9.433699 14.323768 7.404324 6.986977 4.847928 5.715938 5.472336 1.107300 5.750354 2.196278 11.596793 11.861902 11.294330 11.031796 13.420160 13.642033 9.401220 9.049002 14.167070 14.377488 15.341722 7.809774 5.585729 5.605783 6.317825 1.806164 0.000000 4.655116 4.533140 7.833583 5.898968 3.443248 5.571400 5.654184 5.053826 8.866725 8.781689 10.369773 7.404280 10.753224 7.010474 7.827505 6.026535 7.395820 2.162942 6.857409 1.106665 7.674959 8.450757 8.416003 9.355239 9.410491 10.902780 10.880295 6.809212 6.916486 10.450539 10.426642 11.857051 8.904848 8.194195 2.572062 2.533842 7.474065 6.785666 0.000000 4.569518 3.959878 8.580504 5.480546 2.711119 4.478167 6.275566 5.351631 10.153651 9.874142 11.682091 8.418636 12.191225 7.557048 8.097400 5.986763 7.391759 2.180622 5.806784 1.103573 6.354061 9.846203 9.695522 10.333614 10.498512 12.212634 12.093755 7.809100 8.043170 11.975309 11.852820 13.293986 9.180020 8.005217 3.121129 2.548311 6.551072 5.881902 1.791602 0.000000 3.167392 3.350385 7.936311 5.001347 2.809653 4.285842 5.617830 4.712169 9.558845 9.242647 11.091580 7.776910 11.645023 6.917503 7.494063 5.414712 6.829208 2.181274 5.390316 1.103280 6.237792 9.113876 9.276302 9.845717 9.715797 11.485418 11.616098 7.371108 7.210921 11.323175 11.455981 12.746029 8.583312 7.488743 2.545652 3.111646 6.097788 5.165142 1.791095 1.796289 0.000000 5.614991 4.887708 10.627918 5.237269 5.906175 3.384835 8.775832 7.443013 13.942949 12.902309 15.385703 11.464334 16.469374 9.257813 8.599990 6.585011 7.219465 7.288323 2.164759 7.564773 1.105792 13.813443 13.903848 13.161469 13.081110 15.542210 15.613459 11.361637 11.228366 16.404732 16.471347 17.475598 9.291233 6.784991 7.652503 7.926556 2.539554 2.550111 8.662343 7.385303 7.149139 0.000000 5.060957 4.236250 10.529512 5.117014 4.879816 2.661772 8.443169 7.069008 13.551754 12.664935 15.050515 11.167281 16.010541 9.158493 8.748102 6.484224 7.413696 6.172705 2.175224 6.214400 1.102819 13.373923 13.403761 12.973047 12.960054 15.304198 15.323798 10.931050 10.887361 15.904438 15.922280 17.058056 9.585849 7.217594 6.720050 6.798653 3.107420 2.533473 7.304580 5.878690 5.845207 1.794097 0.000000 5.659867 4.330759 10.015229 4.594877 4.932405 2.646573 8.123726 6.782283 13.275949 12.266306 14.729298 10.817886 15.787650 8.642453 8.034349 5.959851 6.659883 6.401066 2.174797 6.827290 1.102949 13.241215 13.116681 12.430674 12.577946 14.997105 14.878793 10.569282 10.705808 15.802550 15.688328 16.801203 8.765355 6.290382 6.914398 6.837758 2.537245 3.109289 7.929892 6.528686 6.665975 1.792935 1.790519 0.000000 0.5110464 0.0850790 0.0774772 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 79909 LenC2= 12315 LenP2D= 36174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.96D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 247 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1656.94574642036 -1657.01213051433 -0.066384093964 -1657.35422710199 -0.342096587668 -1657.30436628670 0.049860815293 -1657.45359439316 -0.149228106456 -1657.46978397043 -0.016189577276 -1657.47238963194 -0.002605661511 -1657.47273568860 -0.000346056659 -1657.47276516698 -0.000029478372 -1657.47276810710 -0.000002940122 -1657.47300732765 -0.000239220553 -1657.47300881982 -0.000001492172 -1657.47300807024 0.000000749582 -1657.47300934980 -0.000001279563 -1657.47300938944 -0.000000039635 -1657.47300939371 -0.000000004271 -1657.47300939410 -0.000000000390 -1657.47300939417 -0.000000000067 -1657.47300939419 -0.000000000021 -1657.47300939 19 1.652423741280e+03 -8.010803997261e+03 2.646415743888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18593979e+00 5.62872133e-01 -2.13883499e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 15 8 8 8 8 7 7 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 1 1 1 1 1 1 1 0.011643127 -0.024786019 0.086648302 -0.010526958 0.009454763 -0.023153832 0.001333302 0.000483868 0.000034820 0.001714914 0.023025327 -0.009456869 0.003954270 -0.017656581 -0.028716313 -0.032677336 -0.001009997 -0.008179257 0.050137542 -0.004232229 0.002842970 -0.030164039 0.020823938 -0.009003777 0.002468737 0.002597659 -0.000077632 0.000533911 -0.004489930 0.000795872 0.000905091 -0.000067604 0.000086380 0.006052018 0.010965852 -0.001300278 0.006563173 -0.000522776 0.000649440 -0.013918371 0.011096922 -0.002180136 0.013591781 -0.005084821 0.001211793 0.019283146 0.009221862 -0.003173483 -0.016845267 -0.003993846 -0.000128256 0.010855499 -0.006773999 -0.019117006 -0.013080193 0.001819465 -0.003284558 -0.005936658 -0.008856704 0.005964290 -0.007330009 0.001743138 -0.001712851 0.000281538 0.000253357 0.001506987 0.000447841 -0.000352266 -0.001593543 -0.001661232 -0.002829491 -0.000411809 -0.001782895 -0.002675563 0.000890798 -0.001054897 0.000245490 0.000889238 -0.000917321 -0.000066524 -0.001093335 0.000952155 -0.003827869 0.000757148 0.000910558 -0.003504617 0.000159582 -0.002346716 -0.002222751 0.005807577 -0.001601093 -0.004001435 -0.005168960 0.006580526 0.000720785 0.000327709 0.001254920 0.000871673 -0.000111318 -0.000951477 0.001874448 -0.000331708 -0.002645086 0.002171523 -0.000866416 0.001990019 -0.005490501 0.006335422 -0.000757595 -0.000173403 0.002531091 0.001197890 0.002507972 -0.000052170 0.004005169 -0.004901274 -0.001856867 -0.000869712 0.001338185 -0.003839513 0.000358357 0.002886029 0.002739122 -0.004151019 0.004031269 0.004089601 0.000210159 -0.003503667 0.002295067 0.001992229 0.002890342 -0.001753323 0.086648302 0.011932217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1657.51829770438 -1657.51833421210 -0.000036507718 -1657.51833076611 0.000003445991 -1657.51833473327 -0.000003967167 -1657.51833480371 -0.000000070433 -1657.51833482454 -0.000000020833 -1657.51833482661 -0.000000002072 -1657.51833482685 -0.000000000235 -1657.51833482681 0.000000000034 -1657.51833483 9 1.650946792193e+03 -7.831502245479e+03 2.557701353018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -88.060750 -76.512775 -18.813589 -18.807992 -18.797635 -18.794547 -14.047666 -14.043359 -10.012863 -10.008778 -9.957296 -9.953834 -9.950233 -9.948959 -9.948788 -9.899742 -9.898025 -9.894992 -9.892189 -9.883860 -9.883669 -7.661418 -6.480812 -5.688082 -5.673925 -5.673729 -4.697358 -4.697041 -4.696574 -1.001157 -0.992005 -0.959034 -0.931978 -0.929227 -0.766761 -0.759735 -0.730650 -0.708776 -0.687756 -0.680604 -0.667724 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0.301577 0.306796 0.308195 0.321121 0.325113 0.336499 0.338646 0.341808 0.343199 0.351097 0.354648 0.364416 0.372251 0.382579 0.402444 0.412425 0.418536 0.427473 0.438165 0.439567 0.450348 0.462355 0.471475 0.485397 0.489447 0.493512 0.494924 0.501395 0.510888 0.523653 0.538179 0.557923 0.561251 0.586693 0.588937 0.602024 0.610770 0.631378 0.640936 0.653891 0.655914 0.691734 0.700857 0.732625 0.781142 0.799724 0.803063 0.820750 0.825486 0.831648 0.841976 0.853546 0.866875 0.874945 0.893321 0.900503 0.909763 0.920498 0.931623 0.949097 0.958236 0.967716 0.977685 0.990036 0.992462 1.006989 1.011307 1.036439 1.045944 1.063279 1.074792 1.076741 1.080560 1.085045 1.092278 1.114167 1.123466 1.130127 1.136696 1.138608 1.148200 1.160064 1.164003 1.194211 1.198396 1.206848 1.262085 1.275957 1.301092 1.353857 1.387644 1.466865 1.515743 1.560545 1.623234 1.755188 1.789125 4.580036 4.682252 4.794140 5.141766 5.158847 5.209113 6.285359 7.308396 22.271648 22.455944 22.478761 22.485826 22.487654 22.543849 22.558901 22.613042 22.617551 22.629740 22.655557 22.668175 22.694851 31.448659 31.557744 41.437489 41.471304 41.540000 41.561389 166.650329 191.500160 121.096254 106.133236 29.115935 29.115857 29.117446 29.117502 22.046048 22.046649 15.955732 15.955669 15.960347 15.958779 15.954717 15.960077 15.954667 15.957005 15.958524 15.958911 15.956638 15.957686 15.956692 18.392809 15.611357 17.447915 17.469641 17.469947 14.678695 14.675571 14.677760 2.354238 2.507952 2.512884 2.481899 2.480176 1.712342 2.135339 1.464999 1.787461 1.506965 1.572103 2.077075 1.626650 1.785036 1.810674 1.784847 1.548445 1.546232 1.857098 1.201350 1.555366 1.527245 1.873466 1.637953 1.007297 1.352635 1.223458 1.303276 1.352124 1.362918 1.303967 1.612561 1.227245 1.408272 1.329955 1.368028 1.594061 1.545095 1.217870 1.598865 1.505579 1.456698 1.236278 1.366388 1.787590 1.412782 1.599455 1.381894 1.647047 1.776562 1.553396 1.046139 1.776810 1.802464 2.123006 2.225493 1.964212 1.954298 1.973755 2.070065 1.794992 3.229122 2.007018 2.632211 2.589269 2.540930 2.240320 2.187285 1.370773 1.194496 1.899631 1.378130 1.611591 1.606464 1.111190 1.656309 1.425012 1.444972 1.432578 1.166271 1.498026 1.271356 1.980740 1.282020 0.902804 1.184183 1.008546 1.048142 1.267953 0.947937 1.179020 1.206193 1.159662 1.219358 1.338891 1.280020 1.285583 1.595060 1.414898 1.471640 1.442785 1.770059 1.437988 1.468540 1.394212 1.509068 1.803226 1.403353 1.373266 1.423088 2.164191 1.512705 1.236568 1.412699 1.394015 1.221857 1.114391 1.304491 1.391503 1.629583 1.728673 1.542200 1.853034 1.793356 1.755196 1.900753 1.949070 1.772322 1.937742 1.569159 2.274683 2.584563 1.915016 2.035184 2.370917 2.480852 2.259398 2.315370 2.065059 2.202339 2.502888 2.191986 2.488388 2.372830 1.944337 2.025750 2.901429 2.830723 2.420335 2.108027 2.377018 2.452482 2.547750 2.608143 2.374880 2.194995 2.246184 2.466712 2.529863 2.606517 2.243445 2.584436 2.677764 2.696330 2.734997 2.729408 2.636798 2.615515 2.887455 2.765031 2.916398 3.039523 2.944085 2.969700 2.880135 2.948299 2.929515 2.958091 2.984658 2.986166 3.021436 2.958732 2.446993 2.739057 2.983638 2.794633 2.726529 2.524312 2.588234 2.582791 2.626645 2.719437 2.658237 2.816713 2.606263 2.609033 2.759651 2.770531 2.691753 3.029362 2.700091 2.740956 2.775312 2.879030 2.843678 2.846202 3.613498 3.051652 2.951360 4.249581 4.752272 4.927514 5.359118 5.441128 11.788535 11.471893 11.479111 13.836664 13.841047 13.774769 25.415011 29.532206 57.409254 57.406368 57.405495 57.411371 57.407123 57.394269 57.407967 57.400461 57.381851 57.381201 57.382288 57.372509 57.388477 80.093374 80.043871 105.851671 105.848041 105.843695 105.841291 431.504905 494.997597 1.650946792193D+03 PT6015.700S Mon Nov 6 00:44:20 2017 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 35 36 37 38 39 40 41 42 43 44 S P O O O O N N 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 H H H H H H H -0.143927 0.800140 -0.250868 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0.94597 0.93897 1.02166 1.12479 1.25656 0.27172 0.43459 0.48045 1.13248 0.85931 0.94645 0.95300 1.19353 1.07412 1.11639 0.43566 0.32875 0.42252 1.13248 0.85930 0.94485 0.96236 1.03009 1.18268 1.17391 0.33520 0.41197 0.44093 1.15995 0.83005 0.90263 0.79462 0.87962 1.09773 0.87761 0.04170 0.23857 0.30469 1.15991 0.83006 0.89884 0.78522 0.88489 1.09929 0.88034 0.06891 0.23897 0.30231 1.17431 0.81427 0.72423 0.61320 0.86293 0.87039 0.91856 0.06279 0.12012 0.18325 1.17427 0.81420 0.72424 0.62083 0.85079 0.88720 0.93226 0.05219 0.13114 0.20298 1.17431 0.81429 0.72476 0.60779 0.85279 0.87783 0.91914 0.07232 0.11268 0.19627 1.17445 0.81410 0.74934 0.62922 0.86215 0.73448 0.97501 0.05164 0.06301 0.22403 1.17426 0.81436 0.72474 0.68551 0.90413 0.87878 0.91724 0.20319 0.16023 0.22968 1.17440 0.81415 0.78669 0.24631 0.80206 0.91581 0.81700 -0.02364 0.06680 0.19709 1.17438 0.81414 0.75827 0.51435 0.92837 0.93150 0.75749 0.03174 0.13986 0.22139 1.17439 0.81415 0.78576 0.23407 0.78811 0.92166 0.82466 -0.03983 0.03635 0.18854 1.17438 0.81416 0.75913 0.50380 0.93046 0.92643 0.76100 0.03519 0.12231 0.22545 1.17448 0.81421 0.75420 0.60753 0.82255 0.75992 0.97956 0.10169 0.03201 0.19616 1.17446 0.81424 0.75079 0.60278 0.84128 0.83336 0.89139 0.05714 0.11653 0.13047 1.17423 0.81440 0.72774 0.67450 0.91263 0.87521 0.93193 0.19028 0.13165 0.21680 1.17423 0.81437 0.72769 0.67576 0.86414 0.93306 0.92073 0.12209 0.22154 0.20114 0.51292 0.29616 0.51300 0.29763 0.51159 0.27950 0.51205 0.27770 0.51394 0.28834 0.51394 0.28947 0.51261 0.26261 0.51237 0.25725 0.51070 0.27831 0.51075 0.27890 0.51118 0.27047 0.50861 0.22206 0.50868 0.22199 0.50685 0.22573 0.51478 0.25666 0.51426 0.25807 0.51157 0.26247 0.50639 0.28286 0.50845 0.26232 0.50675 0.24980 0.50667 0.28557 0.50819 0.25657 0.50816 0.25618 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 35 36 37 38 39 40 41 42 43 44 S P O O O O N N 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 H H H H H H H -0.225994 0.898007 -0.269586 -0.466406 -0.462222 -0.473786 -0.127178 -0.148730 -0.344032 -0.390100 -0.352168 -0.277437 -0.692130 0.203327 -0.271485 0.272140 -0.252308 -0.242313 -0.212457 -0.649363 -0.654752 0.190924 0.189367 0.208914 0.210244 0.197721 0.196586 0.224781 0.230383 0.210991 0.210348 0.218354 0.269336 0.269330 0.267423 0.228559 0.227668 0.225954 0.210756 0.229231 0.243443 0.207762 0.235240 0.235658 0.00000 9.43841381e-01 7.80429829e-01 -2.50263194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3990 1.9837 -0.6361 3.1772 -125.8938 -127.3189 -148.4139 -9.9204 -1.4555 2.0178 7.9817 6.5566 -14.5384 -9.9204 -1.4555 2.0178 113.4082 50.6559 -9.6437 19.5994 54.2307 19.6896 76.5726 11.3570 -14.6712 -6.1666 -14576.3413 -2096.5596 -676.4752 -130.6123 -207.9553 244.8391 41.7876 -95.6505 36.7961 -2973.1888 -2799.7638 -497.8287 31.3055 -22.0413 51.6537 0 -1657.5183348 8.966E-9 3.079E-5 5.9342201,4.8746926,-10.8089127,-7.3755744,-1.0820951,1.500161 C01 [X(C13H23N2O4P1S1)] 0.9438414 0.7804298 -0.2502632 @ -0.000022774 0.000001242 0.000043645 0.000099468 0.000031717 -0.000054335 -0.000048799 0.000014608 0.000006665 -0.000102155 -0.000100042 -0.000071027 0.000002537 0.000062961 0.000036067 0.000026415 -0.000047951 0.000007152 -0.000013479 -0.000002338 0.000021696 -0.000018711 0.000028513 -0.000018675 0.000013702 0.000026768 -0.000009255 0.000008996 -0.000055633 0.000018776 -0.000003219 -0.000033311 0.000006970 -0.000000831 0.000033331 -0.000009052 -0.000001471 0.000037782 -0.000004804 0.000059263 0.000004671 -0.000061452 -0.000043371 0.000012576 -0.000003959 0.000100953 0.000049798 0.000035444 0.000003338 -0.000021926 0.000016835 0.000030959 -0.000038242 -0.000013698 -0.000125760 0.000053545 0.000046170 -0.000037789 0.000010549 -0.000048589 0.000016803 0.000020483 0.000008241 -0.000002104 -0.000000719 0.000003687 0.000000583 -0.000005765 -0.000000071 -0.000004232 -0.000002035 -0.000011852 -0.000007981 0.000007228 -0.000003060 0.000001789 0.000002337 -0.000001628 0.000000366 0.000010864 -0.000010754 0.000012807 -0.000000166 0.000006412 0.000013349 -0.000009010 0.000003315 0.000001498 -0.000018167 0.000019732 -0.000005652 -0.000008299 -0.000011758 0.000021552 0.000002741 -0.000000471 0.000026768 -0.000011608 0.000006420 -0.000009758 0.000005609 -0.000004167 -0.000022560 -0.000010259 -0.000008653 -0.000015860 -0.000007689 0.000014255 0.000016090 -0.000017791 -0.000022115 0.000008147 0.000002382 -0.000003200 0.000030897 -0.000006228 0.000036440 0.000004178 -0.000009264 0.000011722 -0.000008396 0.000001668 0.000025255 -0.000004460 0.000004028 0.000007129 -0.000000893 -0.000020566 0.000001124 -0.000000203 0.000001608 -0.000010575 311.1888609999998 AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000198115 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H23N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.1888609999998 0 1 AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23384.inp" -scrdir="/scratch/" chk=000198115-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 000198115 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 32 31 16 16 16 16 14 14 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 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000148 0.000037 0.083787 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.631532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.3357539579 272 620 272 89 89 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 44 44 44 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 0 0 0 0 0 0 0 0 0 0 311.1888609999998 AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061653 0.000000 6.815240 6.497696 0.000000 3.260109 1.813701 5.462477 0.000000 3.298419 1.708255 6.682794 2.836145 0.000000 3.249223 1.714541 7.917916 2.595996 2.538795 0.000000 4.699118 4.278866 2.363680 3.610494 4.385409 5.806483 0.000000 3.622322 2.922794 3.613115 2.341106 3.179497 4.431515 1.375304 0.000000 9.320259 9.327590 3.821617 8.776472 9.105750 10.922544 5.176988 6.526374 0.000000 8.594735 8.495343 2.424732 7.712931 8.449534 10.029028 4.226972 5.601219 1.546938 0.000000 10.801289 10.833572 4.999770 10.203699 10.635340 12.416462 6.633808 7.999421 1.545938 2.575693 0.000000 7.134410 6.981615 1.494815 6.277510 6.934566 8.530553 2.725571 4.100106 2.541006 1.527936 3.926910 0.000000 11.677481 11.781197 6.349605 11.323498 11.453047 13.395985 7.716024 9.044328 2.572803 3.954646 1.543774 5.113769 0.000000 5.637289 5.175601 1.378737 4.083818 5.463773 6.554459 1.363285 2.352466 4.977548 3.714888 6.275231 2.451870 7.546018 0.000000 5.790942 5.145371 2.397855 3.668160 5.694922 6.262337 2.460374 2.807846 6.209788 4.815532 7.385688 3.759042 8.746126 1.428451 0.000000 3.760848 2.758072 4.079305 1.383913 3.448399 3.916950 2.364677 1.356209 7.466710 6.352080 8.865430 4.944503 10.028687 2.700578 2.402216 0.000000 4.945759 4.074798 3.658062 2.420493 4.816370 4.998874 2.829986 2.450538 7.388122 6.076275 8.650107 4.865801 9.952660 2.414190 1.394000 1.424528 0.000000 3.640783 2.779199 6.412624 3.866463 1.503612 3.949184 4.109073 3.232556 8.256911 7.824817 9.797451 6.338798 10.464196 5.382449 5.977857 4.028933 5.403776 0.000000 3.654599 2.756703 8.598704 3.208394 3.977655 1.494788 6.654927 5.312372 11.812004 10.816004 13.270161 9.356357 14.325880 7.227113 6.719854 4.554935 5.378401 5.324950 0.000000 3.896950 3.564131 7.718724 5.044054 2.490236 4.485537 5.419576 4.581870 9.224381 8.955057 10.757243 7.501390 11.278516 6.740418 7.380039 5.368195 6.777475 1.527813 5.779688 0.000000 4.998259 4.025821 9.986254 4.529816 4.880692 2.408198 8.031875 6.672664 13.198159 12.213539 14.665201 10.747582 15.705148 8.608021 8.055935 5.909574 6.685763 6.279170 1.525164 6.570535 0.000000 8.909398 9.138820 4.148072 8.758971 8.969414 10.793057 5.168903 6.465804 1.109957 2.187694 2.178512 2.770248 2.803554 5.161549 6.463936 7.496814 7.554870 8.032857 11.664383 8.864950 13.077373 0.000000 9.363645 9.208706 4.119635 8.734107 8.787594 10.769345 5.172112 6.464821 1.109894 2.184924 2.178330 2.777488 2.789974 5.136531 6.417158 7.474313 7.512367 7.870101 11.769558 8.827549 13.096213 1.776660 0.000000 9.201600 8.884053 2.613865 7.945240 8.779703 10.324795 4.625487 5.962301 2.186501 1.107186 2.822407 2.160642 4.252855 3.928531 4.844513 6.579288 6.154158 8.253287 11.120845 9.480826 12.469876 3.103379 2.534550 0.000000 8.757484 8.830055 2.664102 7.987499 8.982127 10.367283 4.638336 5.980419 2.188079 1.106974 2.811852 2.163996 4.256987 3.971548 4.912334 6.618762 6.214962 8.430782 11.025444 9.538983 12.466395 2.551403 3.102533 1.779685 0.000000 10.930722 11.101158 5.128677 10.419467 11.065920 12.695989 6.907301 8.273631 2.178604 2.807519 1.108834 4.218303 2.182460 6.438322 7.459950 9.065428 8.758052 10.287862 13.446749 11.245373 14.882342 2.526517 3.092355 3.158794 2.588479 0.000000 11.299220 11.152939 5.091395 10.389156 10.915947 12.669213 6.901929 8.265535 2.178222 2.792192 1.108956 4.214222 2.181827 6.405883 7.404144 9.036599 8.707616 10.161109 13.529689 11.218042 14.890784 3.092286 2.536751 2.583360 3.116367 1.774992 0.000000 7.130477 6.763467 2.122671 6.163671 6.456154 8.277340 2.656161 3.942389 2.810026 2.200827 4.259977 1.106179 5.269474 2.716202 4.055729 4.902388 5.007948 5.772016 9.246359 6.954877 10.566988 3.119352 2.588810 2.552276 3.104459 4.792731 4.460639 0.000000 6.528204 6.668483 2.124208 6.176331 6.720486 8.302076 2.646518 3.939478 2.857530 2.203889 4.287863 1.105697 5.324336 2.718832 4.068612 4.908841 5.020559 6.032463 9.094314 7.052807 10.527466 2.634819 3.203413 3.102510 2.527345 4.460572 4.812512 1.789222 0.000000 11.396425 11.676472 6.592800 11.354314 11.387339 13.334694 7.754596 9.044886 2.840308 4.284835 2.198666 5.273897 1.106350 7.711696 8.970711 10.095324 10.120425 10.329383 14.249166 11.026115 15.648297 2.618014 3.149758 4.822419 4.491709 2.549120 3.108592 5.481624 5.252574 0.000000 11.751476 11.724903 6.562048 11.324968 11.239814 13.307881 7.748492 9.036188 2.838960 4.273241 2.197771 5.269242 1.106298 7.682927 8.922387 10.067864 10.074924 10.201647 14.326670 10.997571 15.655120 3.169944 2.601959 4.462767 4.815664 3.108354 2.546977 5.190739 5.555200 1.785956 0.000000 12.718349 12.828158 7.195799 12.311610 12.525021 14.436015 8.712783 10.057793 3.536168 4.772296 2.202692 6.055058 1.105305 8.449987 9.585146 10.995601 10.838092 11.557067 15.340823 12.383061 16.727902 3.818014 3.807919 4.943608 4.942341 2.529583 2.528949 6.263263 6.307388 1.786739 1.786905 0.000000 6.777311 6.163097 2.620068 4.593982 6.749830 7.181360 3.431174 3.898937 6.361608 4.863806 7.362239 4.108981 8.808232 2.188090 1.092412 3.420507 2.185203 7.059422 7.524677 8.470245 8.823943 6.725606 6.664415 4.736992 4.822922 7.348505 7.274282 4.538646 4.554984 9.115141 9.053233 9.555752 0.000000 5.401731 4.445623 4.576192 2.662068 5.339388 5.031420 3.920789 3.424561 8.367671 6.998786 9.570680 5.872478 10.917418 3.431178 2.186489 2.189644 1.091955 6.145094 5.164906 7.482160 6.371386 8.569340 8.517307 7.000633 7.070859 9.634891 9.573463 6.042432 6.058059 11.115769 11.060546 11.768839 2.571778 0.000000 3.304817 2.832415 5.516655 3.668973 2.133329 4.335360 3.208870 2.481787 7.347828 6.893939 8.893672 5.398944 9.599758 4.537407 5.265164 3.517543 4.849779 1.103980 5.568089 2.211126 6.716608 7.075154 7.053515 7.399613 7.442119 9.324309 9.307120 4.933842 5.006505 9.434751 9.416890 10.690047 6.348326 5.703712 0.000000 4.689104 3.574245 6.406797 4.343522 2.046385 4.576663 4.258523 3.565862 8.077151 7.701184 9.590514 6.272060 10.218745 5.470166 6.113523 4.379185 5.645564 1.102664 6.023009 2.196849 6.877659 7.964071 7.562921 8.021897 8.423181 10.180352 9.870271 5.546166 6.126140 10.169097 9.856044 11.301799 7.154634 6.404484 1.796255 0.000000 4.022687 3.053356 8.120122 2.841840 4.386263 2.122286 6.383007 5.107107 11.532000 10.428534 12.941798 9.023284 14.082318 6.758105 6.067215 4.122687 4.693325 5.745559 1.105777 6.426993 2.193757 11.451923 11.544946 10.670500 10.583756 13.074097 13.145410 8.985472 8.836961 14.061693 14.127031 15.063098 6.772583 4.312084 5.852905 6.375884 0.000000 3.107367 2.903793 8.744200 3.623887 4.311334 2.129540 6.778591 5.475063 11.841424 10.889954 13.300086 9.433700 14.323768 7.404325 6.986978 4.847928 5.715938 5.472336 1.107301 5.750354 2.196278 11.596793 11.861903 11.294330 11.031797 13.420160 13.642034 9.401220 9.049003 14.167070 14.377488 15.341723 7.809774 5.585730 5.605783 6.317826 1.806164 0.000000 4.655117 4.533141 7.833584 5.898968 3.443249 5.571400 5.654184 5.053826 8.866725 8.781689 10.369773 7.404281 10.753224 7.010474 7.827505 6.026535 7.395820 2.162942 6.857410 1.106665 7.674959 8.450757 8.416003 9.355239 9.410491 10.902780 10.880295 6.809212 6.916486 10.450539 10.426641 11.857051 8.904848 8.194196 2.572062 2.533842 7.474066 6.785667 0.000000 4.569518 3.959878 8.580504 5.480545 2.711118 4.478167 6.275566 5.351631 10.153651 9.874142 11.682091 8.418636 12.191225 7.557048 8.097400 5.986763 7.391759 2.180622 5.806784 1.103573 6.354061 9.846203 9.695522 10.333614 10.498512 12.212634 12.093755 7.809100 8.043171 11.975309 11.852820 13.293987 9.180020 8.005218 3.121129 2.548311 6.551072 5.881902 1.791602 0.000000 3.167392 3.350385 7.936311 5.001347 2.809653 4.285842 5.617830 4.712169 9.558844 9.242647 11.091580 7.776910 11.645022 6.917502 7.494063 5.414711 6.829208 2.181273 5.390316 1.103280 6.237792 9.113876 9.276301 9.845716 9.715797 11.485418 11.616097 7.371107 7.210921 11.323175 11.455980 12.746029 8.583311 7.488743 2.545652 3.111645 6.097788 5.165142 1.791095 1.796289 0.000000 5.614990 4.887708 10.627918 5.237268 5.906176 3.384834 8.775832 7.443013 13.942948 12.902308 15.385703 11.464334 16.469373 9.257814 8.599990 6.585010 7.219465 7.288323 2.164758 7.564773 1.105792 13.813443 13.903848 13.161469 13.081110 15.542210 15.613458 11.361637 11.228366 16.404732 16.471347 17.475598 9.291232 6.784992 7.652503 7.926555 2.539554 2.550111 8.662344 7.385303 7.149139 0.000000 5.060957 4.236250 10.529513 5.117014 4.879816 2.661772 8.443170 7.069009 13.551754 12.664935 15.050516 11.167281 16.010541 9.158494 8.748103 6.484224 7.413696 6.172705 2.175224 6.214400 1.102819 13.373924 13.403762 12.973047 12.960055 15.304198 15.323798 10.931050 10.887362 15.904439 15.922281 17.058057 9.585849 7.217595 6.720051 6.798653 3.107419 2.533474 7.304581 5.878691 5.845208 1.794097 0.000000 5.659866 4.330759 10.015229 4.594877 4.932405 2.646573 8.123726 6.782284 13.275948 12.266306 14.729299 10.817886 15.787650 8.642453 8.034349 5.959850 6.659883 6.401066 2.174797 6.827289 1.102949 13.241215 13.116681 12.430674 12.577946 14.997105 14.878793 10.569281 10.705809 15.802550 15.688328 16.801204 8.765355 6.290383 6.914398 6.837758 2.537244 3.109289 7.929893 6.528686 6.665975 1.792934 1.790519 0.000000 C13H23N2O4PS 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 0 0 0 0 0 0 0 0 0 0 311.1888609999998 AuxInfo=1/0/N:13,20,21,11,18,19,9,10,15,17,12,14,16,7,8,3,5,6,4,2,1/E:(2,3)(5,6)(17,18)/CRV:9.3,10.3,12.3,13.3,14.2,15.2,20.4,21.1/rA:44S1P4OOOON2N2CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;;s9;s9;s3s10;s11;s3s7;s14;s4s8;s15s16;s5;s6;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5110464 0.0850790 0.0774772 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= 16290 NPrTT= 79909 LenC2= 12315 LenP2D= 36174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.96D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1656.98896422431 -1657.00919780453 -0.020233580219 -1657.38933548952 -0.380137684989 -1657.38041525243 0.008920237086 -1657.50565093093 -0.125235678497 -1657.51476910588 -0.009118174949 -1657.51778264967 -0.003013543787 -1657.51825100077 -0.000468351105 -1657.51829992811 -0.000048927338 -1657.51830423701 -0.000004308900 -1657.51830253819 0.000001698820 -1657.51830363185 -0.000001093658 -1657.51830291729 0.000000714553 -1657.51830414511 -0.000001227814 -1657.51830421534 -0.000000070229 -1657.51830421713 -0.000000001797 -1657.51830421722 -0.000000000089 -1657.51830421721 0.000000000015 -1657.51830421721 -0.000000000006 -1657.51830422 19 1.650947003757e+03 -7.831502687227e+03 2.557701625295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.10D+02 7.65D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.29D+02 2.88D+00. 132 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.45D+00 1.45D-01. 132 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.15D-03 3.83D-03. 76 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.84D-07 3.71D-05. 13 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.05D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.93D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.487 -3.524 207.526 2.564 5.437 162.324 436.635 -5.131 377.320 -11.019 28.017 349.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4529.800S Mon Nov 6 01:04:15 2017 -88.06074 -76.51277 -18.81359 -18.80799 -18.79763 -18.79455 -14.04767 -14.04336 -10.01287 -10.00878 -9.95730 -9.95383 -9.95023 -9.94896 -9.94878 -9.89974 -9.89802 -9.89499 -9.89219 -9.88386 -9.88367 -7.66141 -6.48081 -5.68807 -5.67391 -5.67372 -4.69735 -4.69704 -4.69657 -1.00116 -0.99200 -0.95903 -0.93198 -0.92923 -0.76676 -0.75973 -0.73065 -0.70877 -0.68775 -0.68060 -0.66772 -0.63705 -0.61446 -0.58941 -0.58147 -0.55524 -0.54896 -0.53471 -0.52258 -0.49553 -0.48985 -0.47727 -0.45686 -0.44445 -0.42689 -0.42155 -0.41424 -0.41133 -0.40485 -0.40103 -0.39403 -0.38028 -0.37734 -0.37028 -0.36557 -0.36418 -0.34769 -0.34299 -0.33989 -0.33651 -0.33292 -0.32543 -0.32074 -0.30968 -0.30519 -0.29669 -0.29617 -0.29451 -0.28893 -0.28585 -0.28262 -0.27966 -0.27158 -0.26384 -0.24741 -0.22019 -0.21705 -0.20874 -0.20222 -0.09802 -0.08358 -0.05298 -0.01973 -0.00738 0.02587 0.04339 0.06302 0.07876 0.08340 0.08416 0.08972 0.09948 0.10170 0.10370 0.11482 0.11853 0.12246 0.12853 0.12989 0.13880 0.14229 0.14374 0.14901 0.15881 0.16646 0.16827 0.17080 0.17333 0.17462 0.17510 0.17948 0.18836 0.18996 0.19287 0.19429 0.19936 0.20386 0.20652 0.21003 0.22371 0.22766 0.23626 0.23788 0.24544 0.25481 0.25857 0.26445 0.27209 0.27311 0.27395 0.27511 0.28180 0.28435 0.28826 0.28982 0.30004 0.30158 0.30680 0.30820 0.32113 0.32511 0.33650 0.33865 0.34181 0.34320 0.35111 0.35465 0.36442 0.37226 0.38259 0.40245 0.41243 0.41854 0.42748 0.43816 0.43958 0.45035 0.46236 0.47148 0.48539 0.48943 0.49351 0.49493 0.50139 0.51090 0.52365 0.53818 0.55794 0.56126 0.58668 0.58894 0.60202 0.61077 0.63139 0.64094 0.65389 0.65591 0.69174 0.70087 0.73263 0.78115 0.79973 0.80306 0.82076 0.82549 0.83165 0.84198 0.85355 0.86688 0.87496 0.89332 0.90050 0.90977 0.92050 0.93163 0.94910 0.95824 0.96772 0.97768 0.99004 0.99246 1.00699 1.01132 1.03644 1.04595 1.06328 1.07479 1.07674 1.08056 1.08505 1.09228 1.11417 1.12347 1.13013 1.13670 1.13861 1.14820 1.16006 1.16401 1.19421 1.19840 1.20685 1.26209 1.27595 1.30109 1.35387 1.38765 1.46687 1.51573 1.56055 1.62323 1.75520 1.78913 4.58005 4.68225 4.79416 5.14177 5.15885 5.20913 6.28536 7.30840 22.27165 22.45594 22.47876 22.48583 22.48765 22.54385 22.55890 22.61305 22.61755 22.62974 22.65556 22.66818 22.69485 31.44866 31.55774 41.43749 41.47130 41.54000 41.56139 166.65033 191.50017 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 35 36 37 38 39 40 41 42 43 44 S P O O O O N N 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 H H H H H H H -0.226042 0.898102 -0.269569 -0.466448 -0.462239 -0.473794 -0.127155 -0.148747 -0.344033 -0.390076 -0.352148 -0.277486 -0.692104 0.203354 -0.271488 0.272167 -0.252301 -0.242353 -0.212440 -0.649324 -0.654742 0.190918 0.189359 0.208916 0.210239 0.197711 0.196574 0.224788 0.230394 0.210978 0.210339 0.218350 0.269332 0.269327 0.267419 0.228564 0.227661 0.225949 0.210750 0.229225 0.243423 0.207759 0.235237 0.235654 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 21 S P O O O O N N C C C C C C C C C C C C C -0.226042 0.898102 -0.269569 -0.466448 -0.462239 -0.473794 -0.127155 -0.148747 0.036243 0.029079 0.042138 0.177696 -0.052437 0.203354 -0.002157 0.272167 0.017026 0.253630 0.241170 0.034073 0.023908 0.00000 -9.13580525e-01 -8.16624108e-01 -2.47026350e-01 3.03486931e+02 -3.52366842e+00 2.07526097e+02 2.56393406e+00 5.43691217e+00 1.62324210e+02 -6.6443 0.0012 0.0014 0.0016 4.2489 6.6239 17.9893 27.2515 37.2773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8329 27.1875 37.1546 38.2709 41.9940 53.5355 57.6594 63.3487 73.3262 87.6574 90.7156 105.2805 121.1861 132.6505 142.8077 151.9875 162.8128 181.5430 191.9380 217.8617 226.1254 230.8958 239.1638 263.3102 296.4854 312.0100 316.7561 354.4354 371.7064 406.5589 414.6237 428.5001 438.5864 482.3013 521.4291 528.9071 571.4609 605.7529 653.3459 684.4614 716.2018 730.1963 736.5900 765.3825 788.0171 794.2752 813.4355 820.5221 834.0474 844.0868 864.2039 890.3423 893.1818 939.6564 963.5062 966.6099 982.0456 1003.8833 1020.2656 1025.0866 1068.8649 1076.3280 1093.0727 1094.8137 1106.6629 1127.2929 1135.4634 1147.6225 1147.9405 1174.7929 1201.8991 1232.2213 1253.7452 1255.4453 1257.0876 1260.7965 1266.1152 1282.3141 1292.4160 1306.9143 1326.1275 1345.2183 1353.8998 1358.2953 1360.8843 1388.9489 1390.2943 1393.1022 1395.6901 1456.9516 1458.8783 1466.5257 1467.2217 1473.8529 1474.2269 1478.6567 1478.7250 1483.1335 1485.2586 1488.8418 1490.0070 1516.6129 1576.1921 2959.0411 2971.1150 2974.4188 2988.1495 2988.9906 2991.0064 2997.2210 2999.6170 3001.2778 3025.6601 3025.7759 3046.0956 3055.8318 3070.5577 3074.4348 3076.5434 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