Gaussian 09 GINC-KIMIK2022 CBGUSER 000285680 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.20259999999985 0 1 AuxInfo=1/0/N:21,19,20,18,16,15,22,13,11,12,14,17,10,9,6,5,8,4,2,3,7,1/CRV:3.3,4.3,7.3,12.3,17.1,21.1/rA:42SOOOOOO1O1NNCCCCCCC3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s9s12;s5s13;s6s15;s7s9s10;s9;s1;s18;s19;s8s10s20;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s18;s19;s19;s5;s10;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21974.inp" -scrdir="/scratch/" chk=000285680.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 000285680 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 32 16 16 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 19 20 20 21 21 21 14 19 11 30 12 31 13 32 15 36 16 42 17 22 14 17 18 17 22 37 12 13 23 14 24 15 25 26 16 27 28 29 20 33 21 34 35 22 38 39 40 41 1.8282 1.8332 1.4349 1.0107 1.424 0.987 1.4326 1.0026 1.4366 1.0052 1.43 1.0036 1.2183 1.2097 1.4759 1.4423 1.4049 1.4038 1.4514 1.0308 1.5494 1.5483 1.1119 1.5377 1.1237 1.5505 1.1151 1.1386 1.5408 1.1128 1.1076 1.1024 1.3546 1.1062 1.5103 1.1123 1.1059 1.453 1.0916 1.0987 1.1 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 12 13 15 16 14 14 17 17 17 22 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 9 9 12 5 5 5 13 13 16 6 6 6 15 15 28 7 7 9 9 9 20 1 1 1 21 21 34 18 18 22 19 19 19 39 39 40 8 8 10 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 19 30 31 32 36 42 17 18 18 22 37 37 12 13 23 13 23 23 11 14 24 14 24 24 11 15 25 15 25 25 9 12 26 12 26 26 13 16 27 16 27 27 15 28 29 28 29 29 9 10 10 20 33 33 21 34 35 34 35 35 22 38 38 39 40 41 40 41 41 10 20 20 102.3604 108.6399 112.484 109.0543 108.8303 109.0361 116.6635 121.7837 121.0768 124.8748 116.9629 118.1506 104.9931 107.0013 109.6756 110.9851 111.786 112.0408 109.318 112.7821 102.4265 110.7327 110.3594 110.9367 108.848 109.6288 103.7535 110.6928 112.0788 111.5743 107.7976 108.1372 110.1787 113.3527 108.6015 108.7571 108.7269 108.7398 103.9627 111.5947 111.1035 112.3524 107.6654 103.5202 110.6632 111.783 112.8777 109.9096 120.6759 123.4041 115.9193 121.0166 116.3624 122.6142 106.3684 109.5588 109.4337 112.056 112.1659 107.2407 122.8561 121.7067 115.4369 112.7247 112.409 110.6167 107.3419 106.786 106.6048 116.5578 129.4388 114.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 19 19 19 14 14 14 30 30 30 31 31 31 32 32 32 36 36 36 42 42 42 17 17 17 18 18 18 14 14 18 18 14 14 17 17 22 22 37 37 17 17 37 37 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 11 11 11 24 24 24 4 4 4 11 11 11 25 25 25 5 5 5 13 13 13 27 27 27 9 9 33 33 1 1 1 34 34 34 35 35 35 18 18 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 14 14 14 19 19 19 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 9 12 26 21 34 35 12 13 23 11 14 24 11 15 25 13 16 27 15 28 29 1 12 26 1 12 26 7 10 7 10 20 33 20 33 7 9 7 9 8 20 8 20 3 14 24 3 14 24 3 14 24 4 15 25 4 15 25 4 15 25 1 9 26 1 9 26 1 9 26 5 16 27 5 16 27 5 16 27 6 28 29 6 28 29 6 28 29 22 38 22 38 39 40 41 39 40 41 39 40 41 8 10 8 10 95.886 -141.2097 -22.4669 -164.4503 -43.1388 74.1764 -174.6922 67.301 -54.4398 -60.5125 63.1362 -177.5615 -35.7414 85.4677 -155.2435 93.5364 -28.1572 -148.0362 69.2945 -172.207 -54.4965 -93.4211 146.928 25.9393 78.7409 -40.91 -161.8987 -2.1016 178.207 -174.3228 5.9858 -177.1567 3.7712 -5.3373 175.5906 176.9951 -3.3228 -1.7341 177.948 -179.8092 -0.066 -1.0939 178.6494 174.1271 49.2769 -73.9534 -70.6001 164.5497 41.3194 55.2838 -69.5663 167.2034 45.462 -75.0938 159.6393 -68.5558 170.8883 45.6215 165.7023 45.1464 -80.1205 -46.7964 72.6602 -166.4387 76.066 -164.4773 -43.5763 -161.0379 -41.5813 79.3198 -68.6874 51.248 177.4885 51.4025 171.3379 -62.4216 176.9536 -63.1109 63.1296 46.4869 -66.5607 168.9217 -73.4409 173.5115 48.9939 161.0062 47.9586 -76.5589 1.6154 -178.5908 -179.3716 0.4222 -60.7471 60.7366 179.7749 179.5521 -58.9641 60.0741 58.8636 -179.6527 -60.6145 -179.2457 1.0517 0.9486 -178.7541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13163 LenP2D= 40444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.31D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00239 0.00305 0.00556 0.00634 0.00659 0.00737 0.00756 0.00883 0.01105 0.01161 0.01182 0.01254 0.01310 0.01365 0.01397 0.01531 0.01987 0.02055 0.02319 0.02460 0.02847 0.03366 0.04098 0.04178 0.04314 0.04648 0.04939 0.05051 0.05116 0.05228 0.05258 0.05341 0.05594 0.05616 0.05845 0.05848 0.06147 0.06796 0.07331 0.07443 0.07654 0.07782 0.08011 0.11037 0.11508 0.13560 0.13912 0.14387 0.15276 0.15748 0.15962 0.16000 0.16007 0.16008 0.16050 0.16351 0.16363 0.16637 0.17117 0.17285 0.17663 0.17962 0.18959 0.19967 0.20662 0.20986 0.21081 0.21627 0.22198 0.22365 0.22606 0.23582 0.24574 0.24694 0.24977 0.25413 0.26277 0.26876 0.27513 0.28502 0.29124 0.29966 0.30072 0.31201 0.31329 0.32044 0.32320 0.32343 0.32411 0.32842 0.33016 0.33072 0.33422 0.33582 0.33675 0.33826 0.34484 0.34723 0.35637 0.36563 0.38051 0.38841 0.39663 0.40524 0.40768 0.41475 0.42361 0.42712 0.43251 0.43424 0.44702 0.45986 0.46882 0.47189 0.49104 0.50071 0.52530 0.87344 0.98211 RFO step: Lambda=-1.43192814D-08. 1 2 0.00044297 0.00000011 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.63277 3.61324 2.78733 1.91404 2.78202 1.88988 2.80483 1.89308 2.81236 1.89619 2.78413 1.89706 2.38429 2.38685 2.77734 2.69516 2.64256 2.64084 2.71006 1.93765 2.91917 2.92953 2.09910 2.91308 2.08933 2.92426 2.08675 2.08038 2.92356 2.08939 2.08154 2.09308 2.59369 2.06748 2.89663 2.08231 2.08266 2.76110 2.06001 2.08772 2.08647 2.08947 1.71978 1.82372 1.85896 1.83210 1.82434 1.83791 2.02291 2.13697 2.11821 2.23721 2.01596 2.02981 1.89426 1.88204 1.92715 1.94458 1.89806 1.91780 1.89461 1.97600 1.82811 1.94551 1.90706 1.90819 1.88804 1.92528 1.86417 1.94613 1.91946 1.91876 1.93582 1.92334 1.83577 1.98048 1.87716 1.90474 1.91623 1.87979 1.86402 1.96104 1.90580 1.93431 1.89518 1.84210 1.94808 1.93481 1.93383 1.90804 2.13957 2.15198 1.99162 2.13780 2.00630 2.13907 1.90375 1.84442 1.87753 1.96170 1.96036 1.91057 2.10798 2.11382 2.06138 1.95121 1.94244 1.91087 1.89105 1.88325 1.88282 2.09471 2.21643 1.97202 2.09331 -1.98187 0.06887 -3.08962 -0.97688 1.06291 3.07015 0.96139 -1.13410 -1.28307 0.88701 2.96455 -0.48224 1.65063 -2.54780 1.75207 -0.38829 -2.46689 1.06711 -3.14073 -1.06967 -1.50348 2.60369 0.49519 1.53113 -0.64489 -2.75339 -0.04793 3.09729 -3.08378 0.06145 -3.08139 0.05573 -0.05254 3.08459 3.10585 -0.03940 -0.01289 3.12504 -3.13052 0.00489 -0.01193 3.12348 3.01796 0.82988 -1.28109 -1.19556 2.89955 0.78858 0.92084 -1.26724 2.90498 0.83600 -1.28405 2.86597 -1.24097 2.92217 0.78900 2.93737 0.81732 -1.31585 -0.82628 1.35645 -2.83385 1.31582 -2.78463 -0.69174 -2.85705 -0.67431 1.41857 -1.18948 0.90201 3.05553 0.90879 3.00029 -1.12938 3.04236 -1.14933 1.00419 0.79416 -1.22188 2.93955 -1.31839 2.94876 0.82700 2.82731 0.81127 -1.31048 0.01385 -3.13296 -3.12294 0.01344 -1.07290 1.04444 3.12435 -3.11245 -0.99510 1.08480 1.00694 3.12429 -1.07900 -3.13866 0.00963 0.00800 -3.12690 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00016 -0.00009 -0.00010 -0.00019 -0.00012 -0.00013 -0.00019 -0.00012 -0.00013 0.00011 0.00005 0.00016 0.00009 0.00003 0.00015 0.00013 0.00007 0.00018 0.00019 0.00018 0.00024 0.00014 0.00013 0.00019 0.00014 0.00013 0.00019 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00011 -0.00013 -0.00013 0.00000 0.00001 -0.00007 -0.00006 -0.00024 -0.00024 -0.00025 -0.00027 -0.00027 -0.00028 -0.00020 -0.00019 -0.00020 0.00003 0.00002 0.00002 0.00001 0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00003 0.00001 0.00006 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00004 0.00001 -0.00002 0.00003 -0.00007 0.00000 -0.00001 0.00004 0.00001 0.00003 -0.00003 0.00007 -0.00007 -0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00011 0.00006 0.00005 -0.00065 -0.00067 -0.00062 -0.00010 -0.00014 -0.00009 0.00001 -0.00003 -0.00005 0.00003 -0.00006 0.00001 0.00029 0.00028 0.00029 0.00004 0.00003 0.00005 0.00017 0.00024 0.00019 0.00013 0.00020 0.00015 0.00000 0.00004 0.00005 0.00009 0.00000 0.00006 -0.00004 0.00002 -0.00007 -0.00011 -0.00002 -0.00006 0.00002 0.00007 -0.00003 0.00002 -0.00009 -0.00001 -0.00005 -0.00009 -0.00002 -0.00006 -0.00008 -0.00001 -0.00004 -0.00021 -0.00015 -0.00013 -0.00024 -0.00018 -0.00016 -0.00027 -0.00020 -0.00018 0.00014 0.00011 0.00016 0.00011 0.00009 0.00014 0.00017 0.00014 0.00020 0.00034 0.00034 0.00035 0.00031 0.00031 0.00032 0.00025 0.00025 0.00026 -0.00019 -0.00021 -0.00020 -0.00017 -0.00019 -0.00018 -0.00019 -0.00021 -0.00020 0.00001 0.00001 -0.00006 -0.00005 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00010 -0.00010 -0.00010 0.00004 -0.00002 0.00003 -0.00002 3.63286 3.61323 2.78732 1.91405 2.78202 1.88987 2.80489 1.89309 2.81239 1.89620 2.78419 1.89707 2.38430 2.38686 2.77728 2.69516 2.64257 2.64081 2.71005 1.93765 2.91916 2.92950 2.09910 2.91304 2.08934 2.92422 2.08674 2.08037 2.92352 2.08939 2.08154 2.09307 2.59369 2.06748 2.89665 2.08231 2.08266 2.76109 2.06001 2.08771 2.08647 2.08947 1.71979 1.82369 1.85891 1.83211 1.82435 1.83793 2.02293 2.13695 2.11821 2.23721 2.01598 2.02979 1.89428 1.88200 1.92713 1.94462 1.89806 1.91779 1.89464 1.97593 1.82811 1.94550 1.90711 1.90820 1.88807 1.92525 1.86424 1.94607 1.91943 1.91880 1.93585 1.92329 1.83576 1.98046 1.87720 1.90477 1.91620 1.87979 1.86402 1.96106 1.90581 1.93430 1.89518 1.84213 1.94807 1.93479 1.93382 1.90805 2.13958 2.15197 1.99162 2.13780 2.00630 2.13908 1.90373 1.84443 1.87754 1.96169 1.96034 1.91060 2.10796 2.11380 2.06141 1.95122 1.94242 1.91085 1.89106 1.88325 1.88283 2.09467 2.21645 1.97204 2.09341 -1.98181 0.06892 -3.09027 -0.97755 1.06229 3.07005 0.96124 -1.13419 -1.28306 0.88698 2.96449 -0.48222 1.65057 -2.54779 1.75236 -0.38801 -2.46660 1.06715 -3.14070 -1.06962 -1.50331 2.60393 0.49539 1.53125 -0.64470 -2.75324 -0.04793 3.09734 -3.08373 0.06153 -3.08139 0.05579 -0.05258 3.08461 3.10579 -0.03951 -0.01291 3.12498 -3.13050 0.00496 -0.01196 3.12350 3.01787 0.82987 -1.28114 -1.19565 2.89954 0.78853 0.92076 -1.26724 2.90493 0.83579 -1.28420 2.86584 -1.24122 2.92199 0.78884 2.93710 0.81712 -1.31603 -0.82614 1.35656 -2.83368 1.31594 -2.78454 -0.69160 -2.85688 -0.67417 1.41877 -1.18914 0.90235 3.05588 0.90910 3.00060 -1.12906 3.04261 -1.14908 1.00445 0.79396 -1.22209 2.93935 -1.31856 2.94856 0.82682 2.82712 0.81106 -1.31068 0.01386 -3.13294 -3.12300 0.01339 -1.07299 1.04436 3.12426 -3.11253 -0.99518 1.08472 1.00684 3.12419 -1.07910 -3.13862 0.00962 0.00802 -3.12692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002675 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703390e-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 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 19 20 20 21 21 21 14 19 11 30 12 31 13 32 15 36 16 42 17 22 14 17 18 17 22 37 12 13 23 14 24 15 25 26 16 27 28 29 20 33 21 34 35 22 38 39 40 41 1.9224 1.912 1.475 1.0129 1.4722 1.0001 1.4843 1.0018 1.4882 1.0034 1.4733 1.0039 1.2617 1.2631 1.4697 1.4262 1.3984 1.3975 1.4341 1.0254 1.5448 1.5502 1.1108 1.5415 1.1056 1.5475 1.1043 1.1009 1.5471 1.1057 1.1015 1.1076 1.3725 1.0941 1.5328 1.1019 1.1021 1.4611 1.0901 1.1048 1.1041 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 12 13 15 16 14 14 17 17 17 22 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 9 9 12 5 5 5 13 13 16 6 6 6 15 15 28 7 7 9 9 9 20 1 1 1 21 21 34 18 18 22 19 19 19 39 39 40 8 8 10 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 19 30 31 32 36 42 17 18 18 22 37 37 12 13 23 13 23 23 11 14 24 14 24 24 11 15 25 15 25 25 9 12 26 12 26 26 13 16 27 16 27 27 15 28 29 28 29 29 9 10 10 20 33 33 21 34 35 34 35 35 22 38 38 39 40 41 40 41 41 10 20 20 98.5359 104.4915 106.5103 104.9715 104.5268 105.3042 115.9042 122.4395 121.3646 128.1828 115.5057 116.2996 108.533 107.833 110.4173 111.4162 108.7507 109.882 108.5531 113.2163 104.7428 111.4696 109.2667 109.331 108.1767 110.3107 106.809 111.5052 109.9769 109.937 110.9145 110.1994 105.1821 113.4732 107.5534 109.1338 109.7918 107.7038 106.8006 112.3595 109.1942 110.8279 108.5857 105.5447 111.6167 110.8565 110.8004 109.3225 122.5886 123.2995 114.1115 122.487 114.9526 122.5599 109.0767 105.6774 107.5744 112.3973 112.3206 109.4673 120.7782 121.113 118.1082 111.7961 111.2933 109.4848 108.3492 107.902 107.8777 120.0179 126.9923 112.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 19 19 19 14 14 14 30 30 30 31 31 31 32 32 32 36 36 36 42 42 42 17 17 17 18 18 18 14 14 18 18 14 14 17 17 22 22 37 37 17 17 37 37 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 11 11 11 24 24 24 4 4 4 11 11 11 25 25 25 5 5 5 13 13 13 27 27 27 9 9 33 33 1 1 1 34 34 34 35 35 35 18 18 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 14 14 14 19 19 19 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 9 12 26 21 34 35 12 13 23 11 14 24 11 15 25 13 16 27 15 28 29 1 12 26 1 12 26 7 10 7 10 20 33 20 33 7 9 7 9 8 20 8 20 3 14 24 3 14 24 3 14 24 4 15 25 4 15 25 4 15 25 1 9 26 1 9 26 1 9 26 5 16 27 5 16 27 5 16 27 6 28 29 6 28 29 6 28 29 22 38 22 38 39 40 41 39 40 41 39 40 41 8 10 8 119.9376 -113.5527 3.9457 -177.0224 -55.9711 60.9002 175.9068 55.0834 -64.9793 -73.5144 50.8222 169.856 -27.6305 94.5741 -145.978 100.3864 -22.2475 -141.3426 61.1408 -179.9505 -61.2875 -86.1429 149.1806 28.3724 87.727 -36.9495 -157.7577 -2.7461 177.4619 -176.6875 3.5206 -176.5508 3.1933 -3.01 176.7341 177.9522 -2.2575 -0.7387 179.0517 -179.3657 0.2803 -0.6837 178.9623 172.9164 47.5489 -73.4008 -68.5003 166.1322 45.1825 52.7602 -72.6073 166.443 47.8991 -73.5705 164.2079 -71.1026 167.4278 45.2062 168.2987 46.8291 -75.3924 -47.3425 77.7189 -162.3675 75.3911 -159.5474 -39.6338 -163.6967 -38.6353 81.2783 -68.1523 51.6816 175.0691 52.0698 171.9038 -64.7088 174.3144 -65.8517 57.5357 45.5018 -70.0086 168.4239 -75.5384 168.9513 47.3838 161.9929 46.4826 -75.0849 0.7935 -179.5051 -178.9312 0.7702 -61.4728 59.8423 179.0118 -178.3302 -57.0151 62.1544 57.6935 179.0085 -61.8219 -179.8317 0.552 0.4581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.20259999999985 AuxInfo=1/0/N:21,19,20,18,16,15,22,13,11,12,14,17,10,9,6,5,8,4,2,3,7,1/CRV:3.3,4.3,7.3,12.3,17.1,21.1/rA:42SOOOOOO1O1NNCCCCCCC3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s9s12;s5s13;s6s15;s7s9s10;s9;s1;s18;s19;s8s10s20;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s18;s19;s19;s5;s10;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.848427 4.839478 4.045056 6.240198 4.943024 3.076981 0.000000 5.046245 3.393186 2.620025 2.090534 3.438933 3.656822 6.771416 8.759834 5.151131 7.416302 2.189140 2.692575 1.104260 4.200482 2.186170 2.867447 6.401611 5.246059 5.904763 6.485195 7.024079 7.578836 2.633567 2.770180 0.000000 2.452747 2.290933 3.429040 4.288888 4.926063 6.601284 2.319282 6.005025 2.085170 3.873526 2.633493 2.168133 4.044181 1.100887 5.080411 6.433598 2.501513 3.361477 2.630254 4.499364 4.151123 4.787806 3.044907 2.643225 4.591080 0.000000 5.555567 3.586853 4.295895 3.436620 2.094886 3.401465 7.679807 10.602615 6.608136 8.910779 2.833815 4.164940 2.177637 5.288073 1.105656 2.198261 7.673857 7.068074 5.760160 8.413139 6.561646 9.358575 2.537276 4.660067 2.497380 5.363286 0.000000 7.890810 5.140179 6.262667 3.988532 2.791506 2.062457 9.517717 12.296116 8.494602 10.694381 4.749367 6.038436 3.519876 7.294862 2.195496 1.101501 9.518714 8.884428 8.000571 10.152616 8.874502 11.098438 4.829329 6.170079 3.803005 7.248054 2.470332 0.000000 7.416630 4.955755 5.202975 3.083222 3.418287 2.144699 9.010606 11.179745 7.632464 9.825736 4.239124 5.178032 2.740409 6.621335 2.199383 1.107609 8.784720 7.779140 7.927161 8.968428 8.943314 10.028833 4.536489 5.122768 2.601532 6.779994 2.652285 1.802077 0.000000 4.601411 1.012867 4.427031 2.866571 1.813729 3.940779 5.325471 8.993541 5.051420 6.975029 1.987259 3.301223 2.517324 3.776326 2.604570 3.880056 5.661318 5.994940 4.190358 7.258571 5.407960 7.779381 2.378886 3.659680 3.578564 3.233156 3.135695 4.482926 4.625259 0.000000 2.493641 3.971317 1.000084 4.541533 5.348616 6.633339 5.268911 7.044968 3.437774 5.716675 2.705590 2.001077 3.525495 2.607490 4.577088 5.794848 4.752089 3.462996 4.078111 4.745734 4.951873 5.844263 2.470285 2.869406 3.190752 3.525104 4.337033 6.539846 5.669607 4.603724 0.000000 5.421262 2.076748 4.060514 1.001776 2.956278 3.236212 5.584769 8.203484 4.742245 6.568505 2.353339 2.966013 1.993690 3.924719 2.909626 3.576487 5.519163 5.309333 5.670086 6.422365 7.081445 7.070895 3.388745 2.565933 2.828993 3.674714 3.850263 4.558864 3.942990 2.321280 4.708596 0.000000 3.593445 4.918111 2.242432 5.063561 6.945597 7.709484 4.462743 4.590565 2.107914 3.818429 4.098585 2.572328 4.812389 2.660643 6.273239 7.277510 3.413326 1.094063 5.268560 2.167273 6.394805 3.475550 4.514151 2.516089 4.493778 3.662343 6.433091 8.240955 7.041793 5.838992 2.727314 5.081992 0.000000 2.451279 3.908742 5.096834 6.424233 6.105042 8.337670 2.715372 6.994271 3.692764 4.759239 4.346323 4.220859 5.881541 2.950936 6.525947 8.028091 3.501954 4.975759 1.101912 5.925755 2.202478 5.906013 4.159026 4.971928 6.455577 2.435367 6.513863 8.629177 8.514116 4.487034 4.723890 5.794496 5.376341 0.000000 2.478521 2.921639 4.508946 5.476183 4.588374 7.015119 4.046444 8.167582 4.301590 5.988076 3.237454 3.692673 4.680417 3.029334 5.029317 6.561559 4.617870 5.463077 1.102097 6.661185 2.201670 6.972638 2.776137 4.600642 5.319339 2.581754 4.895918 7.045801 7.116557 3.226796 4.081847 4.970407 5.531270 1.799522 0.000000 6.767702 3.248442 5.847626 3.028136 1.003421 2.038412 7.632809 10.966253 7.144024 9.112501 3.618533 5.033265 2.949366 5.935587 1.992700 2.313319 7.875719 7.865107 6.464837 9.114609 7.519040 9.776084 3.949881 5.143332 3.886841 5.538219 2.812675 2.621812 3.361876 2.400060 6.147378 2.985277 7.517472 6.855405 5.436867 0.000000 5.362908 6.609182 6.461907 7.859351 9.287109 10.484338 2.535015 2.526334 3.290046 1.025360 6.883560 5.729293 8.050873 4.505808 9.351594 10.525512 2.058717 3.752501 5.856166 3.342677 6.887368 2.100246 7.366992 5.611617 8.317737 4.495933 9.709747 11.469151 10.675376 7.566677 6.652342 7.256096 4.843302 5.061020 6.470807 9.739049 0.000000 5.532784 7.073026 4.752121 7.114473 9.287993 9.837054 5.230447 2.735118 3.418108 3.410462 6.494485 4.952736 7.162874 4.661797 8.676614 9.574627 3.969217 2.149047 7.103816 1.090110 8.145497 2.196363 6.984514 4.627719 6.841426 5.464559 8.921441 10.590646 9.275836 8.052940 5.173133 7.052122 2.524668 6.930351 7.573629 9.768842 4.259274 0.000000 3.023492 5.290240 5.544890 7.543765 6.464559 8.940881 5.649511 9.189985 5.719095 7.250065 5.108528 5.348442 6.443919 4.667434 6.649107 8.168515 6.067708 6.608906 2.197187 7.703833 1.104772 8.074362 4.255122 6.414716 6.787481 4.672975 6.122109 8.486300 8.598576 5.514335 4.725004 7.235431 6.567600 3.124529 2.559481 7.423613 7.719699 8.488671 0.000000 3.000466 5.882928 6.029448 8.248551 7.604791 10.001131 4.784369 8.168073 5.274838 6.274423 5.865869 5.720299 7.354030 4.612647 7.832455 9.377057 5.267313 6.212262 2.190390 7.079314 1.104114 7.175624 5.254719 6.680256 7.703036 4.587131 7.470015 9.829991 9.777561 6.323449 5.287420 7.814776 6.437393 2.548464 3.119066 8.505493 6.584219 7.922491 1.790973 0.000000 3.808163 5.444052 6.585533 8.023234 6.817780 9.400300 5.221727 9.280756 6.017964 7.158752 5.733244 6.021939 7.153664 5.072740 7.340737 8.867286 5.976556 7.149630 2.168592 8.150056 1.105700 8.227133 5.092158 6.972567 7.708678 4.717052 7.005608 9.194597 9.447917 5.636581 5.922644 7.508315 7.345904 2.553777 2.550619 7.676416 7.415323 9.068936 1.787197 1.786390 0.000000 7.417470 4.053916 5.575046 1.956523 2.925164 1.003882 8.040886 10.445349 7.066751 8.972327 4.011368 4.942122 2.721863 6.176374 2.587706 1.989761 7.957029 7.433612 7.647145 8.538375 8.895427 9.342195 4.728863 4.597031 3.250489 6.025989 3.646304 2.872943 2.376239 3.719662 6.204147 2.468329 6.977117 7.954819 6.789181 2.382212 9.690077 8.997962 8.830859 9.744928 9.265955 0.000000 0.3848698 0.1331232 0.1129795 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= 253 253 253 254 254 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13143 LenP2D= 40303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.44D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1501.47060438590 -1501.16594020715 0.304664178759 -1501.79155554418 -0.625615337031 -1501.88706717928 -0.095511635106 -1501.97759416681 -0.090526987529 -1501.98625952810 -0.008665361293 -1501.98713567466 -0.000876146560 -1501.98730229250 -0.000166617837 -1501.98732250966 -0.000020217162 -1501.98755944355 -0.000236933888 -1501.98755767695 0.000001766607 -1501.98756008917 -0.000002412221 -1501.98756004484 0.000000044321 -1501.98756013484 -0.000000090000 -1501.98756013876 -0.000000003915 -1501.98756013900 -0.000000000241 -1501.98756013898 0.000000000020 -1501.98756013894 0.000000000038 -1501.98756014 18 1.496881120377e+03 -7.823557832929e+03 2.679012139033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42716468e+00 1.75697567e+00 2.01716123e-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 16 8 8 8 8 8 8 8 7 7 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 0.003645695 0.023680365 -0.016734506 -0.004117766 -0.005097445 0.032302144 0.005460183 0.007052537 -0.033224834 0.002089672 -0.032696205 0.006704003 -0.000676719 -0.002466981 0.034488716 0.008811537 -0.029201120 0.015045915 -0.001667148 0.011830581 0.064603634 -0.055142106 -0.048799416 -0.034249392 -0.003315061 -0.015722178 -0.007267978 0.017294423 0.012452051 -0.006841654 -0.000327449 -0.004730582 -0.007575219 0.006175715 -0.010601504 0.009192792 0.002741442 0.019136680 -0.016340007 0.001281121 -0.022053339 0.017460868 -0.001396290 0.012633403 -0.019916430 0.005190522 0.012615002 -0.002996910 0.002587619 -0.012059043 -0.052196482 0.012890299 0.008634692 0.010789712 -0.005286784 -0.007638817 0.022020224 -0.011065354 -0.009931023 -0.016593257 -0.011626860 0.011788822 0.004760454 0.039161144 0.036324325 0.040888655 -0.000583531 -0.001664542 -0.006422487 -0.003087625 0.009141410 0.009368009 -0.002448770 0.006623705 0.006549280 -0.003442802 0.004988284 -0.021770197 0.001615120 -0.005498610 -0.005803212 -0.004353972 0.002933383 -0.004670546 -0.001473608 0.004326881 -0.004419455 -0.000750145 -0.003075461 -0.008688104 -0.002089918 0.004611012 0.004491680 -0.002789974 0.004844226 -0.004297386 -0.004824078 -0.003539492 0.006935292 0.003822071 0.005121825 -0.004062956 -0.000653236 0.000814382 -0.001287920 0.001505045 0.003960943 -0.006421812 0.003525763 0.002281861 -0.004273026 0.001533969 0.001647573 -0.000228100 0.003675043 0.002965413 -0.001483467 -0.000990316 -0.002517615 -0.002757153 -0.000877870 0.000279218 0.003774432 -0.000019002 0.006604801 0.001146680 0.064603634 0.015799566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1502.02001993308 -1502.02002540948 -0.000005476407 -1502.02002520814 0.000000201341 -1502.02002551190 -0.000000303763 -1502.02002551415 -0.000000002242 -1502.02002551935 -0.000000005199 -1502.02002551942 -0.000000000076 -1502.02002551941 0.000000000013 -1502.02002552 8 1.495950935396e+03 -7.770883322155e+03 2.652892179450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74106 1.22733 0.97809 1.00814 1.06677 0.88700 1.80820 1.79287 1.79371 0.20994 0.21250 0.21196 0.81751 0.61926 0.63465 0.89597 0.46766 0.49889 1.13234 0.85947 0.93854 0.93692 1.21935 1.24141 0.97793 0.45251 0.47086 0.25396 1.13236 0.85945 0.94480 0.92195 1.29410 1.07146 1.06875 0.49452 0.27771 0.36351 1.13233 0.85951 0.93976 0.92560 1.22131 1.03428 1.18413 0.46178 0.32821 0.38894 1.13232 0.85954 0.93676 0.92779 1.19786 1.25441 0.99105 0.44656 0.46663 0.28657 1.13236 0.85948 0.94519 0.91575 1.24099 1.00258 1.18998 0.46717 0.24999 0.45102 1.13251 0.85919 0.97186 0.86237 1.20837 1.14818 1.02594 0.42417 0.39775 0.23674 1.13254 0.85915 0.97639 0.85579 1.07612 1.02624 1.26819 0.31335 0.30678 0.42795 1.15919 0.83103 0.82544 0.70333 1.04135 1.05871 0.99007 0.24008 0.24037 0.04687 1.15921 0.83104 0.83277 0.73006 1.04682 1.06796 0.99876 0.29577 0.30037 0.13929 1.17445 0.81391 0.73732 0.60415 0.88606 0.92807 0.73064 0.02689 0.25679 0.01888 1.17443 0.81394 0.73512 0.58522 0.88075 0.92196 0.74559 0.03384 0.22544 0.02392 1.17444 0.81398 0.73869 0.57636 0.88807 0.70670 0.95206 0.03112 -0.01440 0.23743 1.17437 0.81406 0.70692 0.81677 0.83153 0.76506 0.98121 0.09724 0.04658 0.22498 1.17446 0.81401 0.74121 0.56706 0.89915 0.94363 0.69809 0.03227 0.23051 0.01494 1.17440 0.81420 0.74049 0.63942 0.89525 0.79620 0.89880 0.11919 0.11915 0.19147 1.17445 0.81438 0.79370 0.12676 0.82444 0.81824 0.86225 0.16776 0.11649 0.05359 1.17442 0.81414 0.77147 0.44569 0.91230 0.85074 0.82136 0.11265 0.11992 0.02978 1.17437 0.81421 0.72307 0.76760 0.95290 0.91382 0.75774 0.23292 0.12301 0.12289 1.17428 0.81419 0.74495 0.55173 0.85723 0.85549 0.94044 0.07500 0.14247 0.16609 1.17423 0.81440 0.72321 0.68747 0.91943 0.86607 0.92720 0.19478 0.12368 0.22503 1.17456 0.81411 0.79520 0.23766 0.85504 0.80600 0.82549 0.11679 0.11749 0.11144 0.51233 0.26005 0.51146 0.22379 0.51119 0.22431 0.49753 0.12266 0.51441 0.25178 0.51477 0.23878 0.51290 0.27329 0.45275 0.16542 0.47492 0.17966 0.46703 0.16743 0.50471 0.18385 0.50689 0.18881 0.51152 0.22062 0.46176 0.16038 0.48153 0.15856 0.50704 0.23653 0.50900 0.26878 0.50802 0.25658 0.50744 0.26360 0.46420 0.15967 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 S O O O O O O O N N 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 0.128489 -0.483288 -0.428607 -0.475848 -0.499489 -0.454512 -0.267087 -0.242501 -0.136452 -0.402046 -0.177152 -0.140204 -0.104457 -0.458731 -0.115347 -0.388562 0.247936 -0.052476 -0.582527 -0.321876 -0.655496 0.146227 0.227617 0.264744 0.264496 0.379810 0.233813 0.246456 0.213801 0.381829 0.345422 0.365532 0.311438 0.304298 0.267855 0.377855 0.359907 0.256433 0.222217 0.235392 0.228959 0.376134 0.00000 1.52727506e+00 1.94241405e+00 1.88657813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8819 4.9371 0.4795 6.2988 -162.0115 -143.7832 -144.2324 -9.4746 -13.6602 -7.0539 -12.0024 6.2258 5.7766 -9.4746 -13.6602 -7.0539 154.0972 87.1880 61.2253 103.7203 126.6962 48.3834 61.6494 24.9299 67.2394 28.0889 -8773.0375 -2986.2068 -1619.7638 -922.6003 -1298.7833 -1093.2582 -784.0567 -695.7951 -601.8336 -2046.8317 -1792.1989 -822.8726 -476.3090 -498.9292 -414.5891 0 -1502.0200255 9.526E-9 8.67E-6 -8.9235183,4.6287223,4.294796,-7.044141,-10.156007,-5.2443935 C01 [X(C12H20N2O7S1)] 1.5272751 1.9424141 0.1886578 @ -0.000004825 0.000023085 0.000012132 -0.000002396 -0.000005822 -0.000007313 -0.000016022 0.000013254 -0.000002269 0.000003923 -0.000023319 0.000009917 0.000002606 -0.000014291 0.000011221 0.000003170 -0.000016879 0.000011507 -0.000001314 -0.000002318 0.000004230 -0.000006953 0.000000415 0.000001653 0.000016745 0.000006499 0.000013631 0.000010414 0.000008517 0.000012943 0.000001987 0.000003594 0.000001707 -0.000002428 0.000008207 0.000004159 0.000000331 0.000020351 -0.000011149 0.000000486 -0.000031958 -0.000010083 0.000003253 -0.000005010 -0.000018177 -0.000012056 0.000019064 -0.000017397 -0.000013265 -0.000006442 -0.000017795 -0.000002099 0.000007665 -0.000009739 0.000003911 -0.000020507 -0.000000742 -0.000008230 -0.000001931 0.000001462 -0.000000350 0.000007929 0.000004938 0.000009082 0.000015328 -0.000012498 0.000001968 -0.000000875 0.000004443 -0.000003492 0.000001218 -0.000006999 -0.000005974 0.000006618 0.000000743 0.000003685 0.000001579 -0.000002698 0.000002735 -0.000000423 0.000002991 -0.000001990 0.000003794 -0.000002280 -0.000004446 0.000000951 0.000000038 0.000004867 -0.000003473 -0.000006251 0.000004796 -0.000006353 0.000004681 -0.000000888 -0.000003618 0.000000576 -0.000000833 0.000002579 0.000000395 0.000000540 0.000000928 0.000004881 0.000002710 0.000000398 0.000004222 0.000006954 0.000000290 0.000001955 -0.000002506 -0.000004173 -0.000004425 0.000000394 0.000010487 -0.000003567 0.000000846 -0.000001737 0.000010619 0.000000896 -0.000003059 0.000007374 0.000002127 -0.000007141 0.000010877 0.000001641 -0.000003422 -0.000009915 316.20259999999985 AuxInfo=1/0/N:21,19,20,18,16,15,22,13,11,12,14,17,10,9,6,5,8,4,2,3,7,1/CRV:3.3,4.3,7.3,12.3,17.1,21.1/rA:42SOOOOOO1O1NNCCCCCCC3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s9s12;s5s13;s6s15;s7s9s10;s9;s1;s18;s19;s8s10s20;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s18;s19;s19;s5;s10;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000285680 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H20N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.20259999999985 0 1 AuxInfo=1/0/N:21,19,20,18,16,15,22,13,11,12,14,17,10,9,6,5,8,4,2,3,7,1/CRV:3.3,4.3,7.3,12.3,17.1,21.1/rA:42SOOOOOO1O1NNCCCCCCC3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s9s12;s5s13;s6s15;s7s9s10;s9;s1;s18;s19;s8s10s20;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s18;s19;s19;s5;s10;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22990.inp" -scrdir="/scratch/" chk=000285680-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 000285680 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 32 16 16 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 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 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| 0.000221 0.000069 0.118063 0.026612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.034208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2120.0202009174 268 620 268 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 42 42 42 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 0 316.20259999999985 AuxInfo=1/0/N:21,19,20,18,16,15,22,13,11,12,14,17,10,9,6,5,8,4,2,3,7,1/CRV:3.3,4.3,7.3,12.3,17.1,21.1/rA:42SOOOOOO1O1NNCCCCCCC3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s9s12;s5s13;s6s15;s7s9s10;s9;s1;s18;s19;s8s10s20;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s18;s19;s19;s5;s10;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.884325 0.000000 3.088248 3.733359 0.000000 5.703706 2.716832 3.829821 0.000000 5.909834 2.685356 5.165294 3.005830 0.000000 7.837149 4.475906 6.112050 2.764348 2.698504 0.000000 3.591394 4.441790 5.212565 6.295853 7.107030 8.697957 0.000000 6.473976 7.984117 6.728042 8.564338 10.530270 11.318989 4.677025 0.000000 2.805836 4.047743 3.193954 5.131809 6.569638 7.789207 2.358902 4.132411 0.000000 4.657336 5.984798 5.491459 7.090821 8.632950 9.770038 2.341132 2.337588 2.369692 0.000000 3.419072 1.474993 2.449652 2.458009 2.901866 4.428443 4.939916 7.871668 3.842425 6.095428 0.000000 2.849270 2.451596 1.472182 3.063597 4.408618 5.551927 4.172764 6.438148 2.518182 4.843794 1.544756 0.000000 4.868480 2.445274 3.034267 1.484252 2.483755 3.128542 6.288579 8.792452 5.005368 7.225938 1.550242 2.557022 0.000000 1.922379 2.819674 2.516523 4.315393 5.266834 6.777690 2.760607 5.599060 1.469705 3.702614 2.550639 1.541537 3.913650 0.000000 5.748754 3.082492 4.316498 2.488393 1.488237 2.452962 7.373465 10.261902 6.353404 8.576174 2.560602 3.920889 1.547451 5.110667 0.000000 7.217312 4.392266 5.402375 2.922974 2.451252 1.473299 8.680012 11.277016 7.564346 9.736368 3.940388 5.126308 2.570902 6.442428 1.547084 0.000000 3.504778 4.684028 4.590237 6.089749 7.348173 8.687773 1.261711 3.659137 1.426218 1.397472 4.861176 3.753351 6.104397 2.454707 7.368172 8.607593 0.000000 3.590886 5.008756 3.077400 5.482458 7.316242 8.205151 3.622107 3.651579 1.398384 2.727209 4.485133 2.958981 5.378828 2.514037 6.839098 7.908181 2.462859 0.000000 1.912042 3.708443 4.598780 6.169718 5.616870 7.946552 3.571937 7.548422 3.938092 5.410496 3.874490 3.918384 5.396042 2.905613 5.926956 7.464886 4.118448 5.086842 0.000000 4.743445 6.257825 4.364963 6.611322 8.616613 9.365599 4.140576 2.439477 2.429207 2.414162 5.826504 4.304297 6.655417 3.780892 8.146612 9.147209 2.879200 1.372520 6.179355 0.000000 2.814473 5.081910 5.666079 7.517825 6.614581 9.089090 4.788738 8.548729 5.229264 6.517947 5.134056 5.247082 6.587630 4.300513 6.927761 8.472381 5.347710 6.257531 1.532829 7.275802 0.000000 5.282035 6.767423 5.532993 7.432192 9.307605 10.186273 3.690461 1.263065 2.872326 1.434099 6.622771 5.194090 7.585429 4.340124 9.038377 10.095965 2.547027 2.463949 6.398593 1.461110 7.467819 0.000000 3.066118 2.133685 2.625945 3.417843 3.048426 4.957840 5.312735 8.402451 4.299804 6.587385 1.110797 2.173316 2.192801 2.888530 2.707861 4.210437 5.308728 4.954717 3.438955 6.325685 4.465564 7.140129 0.000000 3.816824 2.804991 2.053816 2.642497 4.709859 5.359019 4.364105 6.128227 2.631213 4.721746 2.176191 1.105629 2.679088 2.174195 4.190478 5.155439 3.810322 2.848427 4.839478 4.045056 6.240199 4.943024 3.076982 0.000000 5.046245 3.393187 2.620025 2.090534 3.438934 3.656821 6.771416 8.759834 5.151131 7.416302 2.189140 2.692576 1.104261 4.200482 2.186171 2.867447 6.401612 5.246060 5.904764 6.485195 7.024080 7.578836 2.633568 2.770180 0.000000 2.452747 2.290933 3.429040 4.288888 4.926063 6.601283 2.319283 6.005026 2.085171 3.873526 2.633493 2.168132 4.044180 1.100887 5.080411 6.433597 2.501514 3.361478 2.630254 4.499364 4.151123 4.787806 3.044906 2.643226 4.591080 0.000000 5.555568 3.586854 4.295895 3.436621 2.094886 3.401465 7.679808 10.602615 6.608136 8.910780 2.833815 4.164941 2.177637 5.288073 1.105656 2.198261 7.673858 7.068075 5.760160 8.413139 6.561646 9.358575 2.537276 4.660068 2.497381 5.363286 0.000000 7.890810 5.140179 6.262667 3.988533 2.791505 2.062457 9.517717 12.296115 8.494601 10.694381 4.749366 6.038436 3.519876 7.294862 2.195495 1.101501 9.518714 8.884428 8.000571 10.152615 8.874502 11.098438 4.829329 6.170079 3.803005 7.248054 2.470332 0.000000 7.416630 4.955755 5.202975 3.083222 3.418287 2.144699 9.010606 11.179744 7.632464 9.825736 4.239123 5.178031 2.740409 6.621334 2.199383 1.107609 8.784720 7.779140 7.927161 8.968428 8.943315 10.028833 4.536489 5.122768 2.601531 6.779993 2.652285 1.802078 0.000000 4.601411 1.012868 4.427031 2.866572 1.813729 3.940779 5.325471 8.993541 5.051421 6.975030 1.987259 3.301223 2.517323 3.776326 2.604570 3.880056 5.661318 5.994940 4.190358 7.258572 5.407960 7.779381 2.378886 3.659681 3.578564 3.233156 3.135696 4.482925 4.625259 0.000000 2.493641 3.971317 1.000084 4.541532 5.348616 6.633338 5.268911 7.044968 3.437774 5.716675 2.705590 2.001077 3.525495 2.607490 4.577087 5.794847 4.752089 3.462997 4.078110 4.745734 4.951873 5.844263 2.470285 2.869406 3.190752 3.525104 4.337033 6.539845 5.669607 4.603724 0.000000 5.421262 2.076749 4.060514 1.001775 2.956278 3.236211 5.584769 8.203484 4.742245 6.568505 2.353339 2.966013 1.993690 3.924719 2.909626 3.576487 5.519163 5.309333 5.670086 6.422365 7.081446 7.070895 3.388746 2.565933 2.828993 3.674714 3.850264 4.558864 3.942989 2.321280 4.708596 0.000000 3.593445 4.918111 2.242432 5.063561 6.945598 7.709484 4.462743 4.590564 2.107913 3.818429 4.098586 2.572329 4.812389 2.660643 6.273240 7.277511 3.413326 1.094063 5.268559 2.167273 6.394806 3.475550 4.514151 2.516089 4.493779 3.662344 6.433091 8.240955 7.041793 5.838993 2.727315 5.081993 0.000000 2.451279 3.908742 5.096833 6.424233 6.105042 8.337669 2.715372 6.994271 3.692764 4.759239 4.346323 4.220858 5.881540 2.950936 6.525947 8.028091 3.501953 4.975759 1.101912 5.925754 2.202479 5.906013 4.159026 4.971928 6.455577 2.435366 6.513863 8.629176 8.514116 4.487034 4.723890 5.794496 5.376340 0.000000 2.478522 2.921639 4.508946 5.476183 4.588374 7.015119 4.046444 8.167582 4.301590 5.988077 3.237454 3.692673 4.680417 3.029334 5.029318 6.561559 4.617871 5.463077 1.102097 6.661185 2.201670 6.972638 2.776137 4.600643 5.319339 2.581754 4.895919 7.045800 7.116557 3.226796 4.081847 4.970408 5.531271 1.799522 0.000000 6.767702 3.248442 5.847625 3.028136 1.003421 2.038412 7.632808 10.966253 7.144024 9.112501 3.618533 5.033264 2.949366 5.935587 1.992699 2.313319 7.875718 7.865107 6.464837 9.114609 7.519041 9.776083 3.949881 5.143331 3.886841 5.538219 2.812676 2.621812 3.361876 2.400060 6.147377 2.985276 7.517472 6.855405 5.436868 0.000000 5.362908 6.609183 6.461907 7.859351 9.287110 10.484338 2.535015 2.526334 3.290047 1.025361 6.883561 5.729293 8.050873 4.505808 9.351595 10.525513 2.058717 3.752502 5.856165 3.342677 6.887368 2.100247 7.366993 5.611618 8.317738 4.495934 9.709748 11.469151 10.675376 7.566677 6.652342 7.256097 4.843302 5.061020 6.470808 9.739049 0.000000 5.532783 7.073026 4.752120 7.114472 9.287993 9.837053 5.230447 2.735118 3.418108 3.410462 6.494485 4.952736 7.162873 4.661797 8.676614 9.574627 3.969217 2.149047 7.103815 1.090110 8.145498 2.196363 6.984514 4.627719 6.841425 5.464559 8.921441 10.590646 9.275836 8.052940 5.173133 7.052121 2.524668 6.930351 7.573629 9.768841 4.259274 0.000000 3.023493 5.290240 5.544891 7.543765 6.464559 8.940881 5.649512 9.189985 5.719095 7.250066 5.108528 5.348442 6.443918 4.667434 6.649107 8.168515 6.067709 6.608906 2.197188 7.703833 1.104772 8.074362 4.255121 6.414717 6.787481 4.672975 6.122109 8.486300 8.598576 5.514335 4.725005 7.235431 6.567600 3.124530 2.559481 7.423613 7.719699 8.488671 0.000000 3.000467 5.882928 6.029447 8.248551 7.604791 10.001131 4.784369 8.168073 5.274839 6.274423 5.865870 5.720299 7.354030 4.612647 7.832455 9.377057 5.267313 6.212262 2.190390 7.079314 1.104114 7.175624 5.254718 6.680256 7.703037 4.587131 7.470015 9.829991 9.777561 6.323449 5.287420 7.814776 6.437393 2.548464 3.119065 8.505493 6.584219 7.922490 1.790974 0.000000 3.808163 5.444052 6.585532 8.023234 6.817780 9.400300 5.221726 9.280756 6.017964 7.158752 5.733245 6.021939 7.153663 5.072740 7.340737 8.867286 5.976556 7.149629 2.168592 8.150055 1.105699 8.227133 5.092158 6.972567 7.708678 4.717052 7.005609 9.194597 9.447917 5.636581 5.922644 7.508315 7.345904 2.553777 2.550619 7.676416 7.415322 9.068935 1.787197 1.786389 0.000000 7.417470 4.053916 5.575046 1.956523 2.925164 1.003882 8.040886 10.445349 7.066751 8.972327 4.011368 4.942122 2.721864 6.176374 2.587706 1.989761 7.957029 7.433613 7.647145 8.538375 8.895427 9.342194 4.728863 4.597031 3.250489 6.025988 3.646304 2.872943 2.376238 3.719661 6.204146 2.468329 6.977117 7.954818 6.789181 2.382211 9.690077 8.997962 8.830859 9.744928 9.265955 0.000000 C12H20N2O7S 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 0 316.20259999999985 AuxInfo=1/0/N:21,19,20,18,16,15,22,13,11,12,14,17,10,9,6,5,8,4,2,3,7,1/CRV:3.3,4.3,7.3,12.3,17.1,21.1/rA:42SOOOOOO1O1NNCCCCCCC3C3CC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s9s12;s5s13;s6s15;s7s9s10;s9;s1;s18;s19;s8s10s20;s11;s12;s13;s14;s15;s16;s16;s2;s3;s4;s18;s19;s19;s5;s10;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3848698 0.1331232 0.1129795 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= 15576 NPrTT= 78336 LenC2= 13143 LenP2D= 40303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.44D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 255 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1501.50150294410 -1500.45587675253 1.045626191566 -1501.33133778136 -0.875461028831 -1501.87185375640 -0.540515975037 -1501.94760778135 -0.075754024956 -1502.01442659236 -0.066818811010 -1502.01936172039 -0.004935128030 -1502.02005296034 -0.000691239944 -1502.02012015557 -0.000067195235 -1502.02013078109 -0.000010625519 -1502.02000084505 0.000129936037 -1502.02000004000 0.000000805058 -1502.02000139331 -0.000001353315 -1502.02000157313 -0.000000179822 -1502.02000169892 -0.000000125791 -1502.02000170620 -0.000000007275 -1502.02000170667 -0.000000000469 -1502.02000170670 -0.000000000034 -1502.02000170668 0.000000000023 -1502.02000171 19 1.495951058988e+03 -7.770883455265e+03 2.652892193653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419967. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.32D+02 9.27D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.89D+02 2.38D+00. 126 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.87D-01 8.58D-02. 126 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.93D-04 2.39D-03. 92 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.47D-08 3.51D-05. 9 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.72D-11 4.45D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.38D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 608 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.086 -28.762 196.929 -6.780 -14.410 152.977 357.088 -79.718 348.307 -8.818 -42.127 302.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4217.100S 2018-03-28T18:21:36.000+02:00 -88.09557 -18.79580 -18.79449 -18.79208 -18.78633 -18.77929 -18.76196 -18.74845 -14.08401 -14.05891 -10.05706 -10.02161 -9.99019 -9.98955 -9.98527 -9.98451 -9.98250 -9.97592 -9.97020 -9.93679 -9.92565 -9.90457 -7.69646 -5.71961 -5.71516 -5.70581 -0.99837 -0.98771 -0.96583 -0.95863 -0.95677 -0.94448 -0.93262 -0.91169 -0.86182 -0.76117 -0.73845 -0.73077 -0.71297 -0.68033 -0.64767 -0.63676 -0.62414 -0.59123 -0.57033 -0.56548 -0.54899 -0.52440 -0.51653 -0.49409 -0.48812 -0.47532 -0.46696 -0.45994 -0.45469 -0.44636 -0.43882 -0.43019 -0.42195 -0.41735 -0.41587 -0.40974 -0.39914 -0.39239 -0.38405 -0.37225 -0.37044 -0.36416 -0.36063 -0.35167 -0.34380 -0.33828 -0.33195 -0.32590 -0.31682 -0.31326 -0.31088 -0.29278 -0.28854 -0.27510 -0.26300 -0.25858 -0.25533 -0.25121 -0.24981 -0.23549 -0.22457 -0.21763 -0.21257 -0.08550 -0.05066 -0.02187 -0.01432 -0.00510 0.03050 0.04909 0.05375 0.05818 0.06393 0.07195 0.07993 0.08503 0.08741 0.09157 0.10049 0.10081 0.10840 0.11186 0.11461 0.11884 0.12352 0.12717 0.13018 0.14350 0.14611 0.15293 0.15673 0.16003 0.16585 0.17074 0.17621 0.18362 0.18455 0.18963 0.19105 0.20126 0.20681 0.22067 0.22936 0.23052 0.23846 0.25051 0.26016 0.26287 0.27621 0.27981 0.28902 0.29178 0.29757 0.30402 0.30585 0.31256 0.31556 0.32521 0.33083 0.33565 0.34007 0.35535 0.36388 0.37936 0.38173 0.38407 0.39097 0.39680 0.40805 0.41884 0.43006 0.43458 0.43935 0.45278 0.45462 0.46775 0.47558 0.47805 0.50386 0.51749 0.52881 0.53769 0.54919 0.55699 0.57157 0.59606 0.60098 0.61823 0.62552 0.62928 0.63900 0.64305 0.65450 0.68617 0.70304 0.71259 0.72230 0.74293 0.76377 0.76784 0.77263 0.77754 0.79346 0.80461 0.80561 0.81127 0.81847 0.83790 0.84907 0.85423 0.86299 0.86983 0.88637 0.89816 0.91245 0.91683 0.91975 0.92308 0.93525 0.96538 0.97792 0.98416 0.98665 0.99461 1.00134 1.01605 1.02075 1.03629 1.05854 1.06173 1.06803 1.07755 1.08451 1.10010 1.11689 1.12587 1.14463 1.16087 1.16687 1.19332 1.20349 1.25394 1.27062 1.29356 1.32573 1.36162 1.38000 1.44066 1.45434 1.58377 1.65194 1.66878 1.68815 1.70708 1.74581 1.77385 5.15577 5.17941 5.28014 7.43605 22.30584 22.38594 22.42477 22.49393 22.50353 22.50973 22.53980 22.58241 22.61810 22.62142 22.64091 22.67823 31.44635 31.47272 41.45912 41.46841 41.48546 41.49858 41.51541 41.53729 41.55408 191.67813 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 S O O O O O O O N N 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 0.128532 -0.483243 -0.428601 -0.475863 -0.499508 -0.454501 -0.267075 -0.242503 -0.136233 -0.401858 -0.177538 -0.139876 -0.104309 -0.459113 -0.115176 -0.388719 0.247815 -0.052727 -0.582479 -0.321808 -0.655499 0.146117 0.227730 0.264782 0.264430 0.379857 0.233785 0.246467 0.213836 0.381821 0.345407 0.365522 0.311506 0.304283 0.267882 0.377842 0.359897 0.256428 0.222217 0.235393 0.228956 0.376127 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 22 S O O O O O O O N N C C C C C C C C C C C C 0.128532 -0.101422 -0.083194 -0.110341 -0.121666 -0.078374 -0.267075 -0.242503 -0.136233 -0.041962 0.050192 0.124906 0.160121 -0.079256 0.118608 0.071583 0.247815 0.258779 -0.010315 -0.065380 0.031068 0.146117 0.00000 -2.01065103e+00 1.13116344e+00 9.04617561e-01 2.23085788e+02 -2.87623182e+01 1.96928888e+02 -6.78040326e+00 -1.44102755e+01 1.52977474e+02 -10.0184 -2.8828 0.0006 0.0015 0.0017 4.4510 23.3946 28.5971 33.0697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2246 28.4729 32.9783 39.2202 57.9588 61.3333 72.9562 89.7154 120.4154 135.2134 141.9869 157.7930 173.7107 180.2424 192.6712 195.1952 233.1628 237.0276 257.1915 271.2378 291.5570 295.7449 308.5519 340.1137 359.2290 375.1235 426.7102 447.8202 459.6325 507.0452 517.5061 523.0678 545.3597 551.2740 578.4647 596.3503 604.0009 616.3514 686.4820 699.2184 712.6025 726.3659 740.0259 754.5296 758.6667 776.4043 788.1541 790.7203 807.8153 815.3876 864.7889 883.7611 904.8757 925.5373 943.8326 946.1115 986.3712 992.8328 995.3404 1015.0693 1029.6415 1047.6898 1054.2422 1063.1737 1070.0316 1077.4896 1095.7719 1163.8999 1165.9611 1183.2603 1190.4953 1207.4077 1220.2006 1242.0815 1245.4923 1268.4618 1270.0891 1295.9484 1298.5190 1308.2656 1319.3465 1327.8268 1330.4829 1346.4106 1359.1248 1366.6902 1374.1863 1383.3344 1384.9676 1396.3483 1407.3884 1419.1091 1437.0627 1466.1173 1468.5805 1470.1727 1481.7168 1601.6547 1641.4563 1668.6658 2974.4248 2986.2852 2996.6883 3032.0118 3034.4334 3044.4713 3059.7826 3079.1317 3083.0914 3085.0701 3095.2655 3116.8287 3156.3596 3196.4704 3213.5509 3349.2157 3370.0798 3391.4292 3410.5930 3522.9801 5.5565 3.7047 6.0440 4.8907 5.3661 2.3354 6.4062 6.1607 6.9135 6.1350 6.4365 5.3034 7.6392 6.5968 5.5819 5.0490 5.2937 1.1445 5.5175 7.0738 4.3965 4.9003 8.5690 3.7908 5.3212 10.2133 3.8174 4.3462 5.3417 4.1200 5.4754 2.0008 2.0718 1.2363 3.0884 1.1639 4.4870 3.7758 3.1081 3.1088 2.7715 1.3355 6.6931 3.9497 3.2128 2.2066 1.1644 3.0723 4.1741 1.7933 3.9135 1.2642 3.4899 3.0011 3.3093 2.5181 1.3364 3.2467 1.8628 3.5797 3.8903 1.2353 2.5670 2.0770 2.2388 2.1879 2.5163 1.6980 1.2778 1.2150 1.3053 2.5596 1.4961 1.2359 1.3324 1.3379 1.5136 1.2640 1.3118 1.5155 2.2249 1.3284 1.5963 1.2896 1.4198 1.2028 1.2481 1.3779 1.4359 1.2064 1.2004 2.4526 1.4890 1.0792 1.0689 1.0582 1.0486 5.2285 10.9529 5.8851 1.0839 1.0356 1.0655 1.0582 1.0859 1.0850 1.0865 1.0994 1.0851 1.0998 1.1003 1.1086 1.0944 1.0654 1.0962 1.0646 1.0649 1.0642 1.0647 1.0770 0.0018 0.0018 0.0039 0.0044 0.0106 0.0052 0.0201 0.0292 0.0591 0.0661 0.0765 0.0778 0.1358 0.1263 0.1221 0.1133 0.1696 0.0379 0.2150 0.3066 0.2202 0.2525 0.4807 0.2584 0.4046 0.8468 0.4095 0.5135 0.6649 0.6241 0.8640 0.3225 0.3630 0.2214 0.6089 0.2439 0.9644 0.8451 0.8630 0.8955 0.8292 0.4152 2.1596 1.3248 1.0895 0.7837 0.4262 1.1318 1.6048 0.7025 1.7244 0.5817 1.6836 1.5147 1.7369 1.3280 0.7661 1.8856 1.0873 2.1732 2.4300 0.7989 1.6809 1.3832 1.5103 1.4966 1.7801 1.3553 1.0234 1.0022 1.0900 2.1985 1.3124 1.1234 1.2178 1.2683 1.4385 1.2507 1.3033 1.5283 2.2818 1.3799 1.6649 1.3774 1.5453 1.3237 1.3886 1.5535 1.6228 1.3859 1.4009 2.9101 1.8117 1.3667 1.3582 1.3476 1.3563 7.9024 17.3876 9.6547 5.6498 5.4411 5.6373 5.7317 5.8912 5.9251 5.9934 6.1413 6.0768 6.1675 6.2110 6.3450 6.4241 6.4137 6.6698 7.0360 7.1261 7.2115 7.2967 7.8754 0.0943 0.5969 1.3352 1.4163 0.5715 0.2543 4.0116 0.1864 3.4378 8.2950 8.3474 16.2542 4.3022 4.9115 4.8399 7.5745 13.7959 0.0438 9.3328 0.7432 3.0357 19.2706 2.2249 6.5521 4.7373 22.0482 12.9805 40.5615 12.6411 12.5047 4.9776 29.5727 44.3111 212.6420 15.2495 152.6959 28.1033 35.3629 17.3409 13.2922 19.2162 340.3886 0.7255 43.9799 47.9479 64.7076 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