Gaussian 09 GINC-KIMIK2064 CBGUSER 000274067 EM64L-G09RevD.01 12-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 234.2095999999999 0 1 AuxInfo=1/0/N:13,14,17,15,16,8,9,11,12,6,7,10,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.1,16.1/rA:36SO1O1NCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s5;s10;s10;s4;s4;s11;s12;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23265.inp" -scrdir="/scratch/" chk=000274067.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 000274067 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 2 3 4 5 13 14 6 7 10 8 18 19 9 20 21 9 22 23 24 25 11 12 15 26 16 27 28 29 30 31 32 33 17 34 17 35 36 1.454 1.4535 1.739 1.8004 1.4862 1.4858 1.5438 1.5512 1.5059 1.5394 1.1077 1.1034 1.5397 1.105 1.1074 1.5406 1.1003 1.1098 1.1058 1.102 1.4026 1.4085 1.3991 1.0892 1.3949 1.0949 1.1074 1.1032 1.1022 1.1058 1.1041 1.1024 1.3963 1.0889 1.3994 1.0894 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 13 1 1 1 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 5 5 11 10 10 15 10 10 16 4 4 4 28 28 29 4 4 4 31 31 32 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 13 14 14 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 12 12 15 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 17 35 35 16 36 36 118.1239 109.2606 107.8181 106.1877 110.6721 103.8439 113.9727 113.9585 112.2618 108.8825 107.7122 109.0527 103.6005 115.5783 111.6578 105.8822 109.849 113.0252 109.6983 112.1627 106.2391 106.8628 112.7852 109.3134 112.024 110.2074 105.6564 106.4614 111.4942 110.2763 111.9411 109.8526 106.8488 106.9152 110.8781 110.9065 110.2792 111.4453 106.4701 122.0126 119.161 118.8263 120.4569 120.5642 118.9768 120.5422 119.9735 119.4625 110.2058 109.0021 114.1513 107.5162 107.5153 108.2297 109.399 113.9899 110.1496 107.9556 106.8644 108.2185 120.3513 119.6245 120.0242 120.2488 119.7305 120.0205 119.5657 120.2798 120.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 14 14 14 1 1 1 13 13 13 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 12 12 5 5 11 11 10 10 26 26 10 10 27 27 11 11 34 34 12 12 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 13 14 13 14 13 14 6 7 10 6 7 10 6 7 10 28 29 30 28 29 30 31 32 33 31 32 33 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 12 11 12 11 12 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 26 15 26 16 27 16 27 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -112.3745 18.2638 16.0423 146.6806 132.7943 -96.5674 173.5604 61.8369 -59.5074 42.9831 -68.7405 169.9153 -70.5868 177.6896 56.3454 -43.1713 -160.9423 77.9258 -174.641 67.5879 -53.5439 63.2186 -57.7417 -179.5987 -165.3045 73.7352 -48.1219 -82.0112 159.6106 41.1559 32.4179 -85.9604 155.5849 154.8817 36.5035 -81.9513 87.4066 -36.1207 -153.3387 -27.8581 -151.3855 91.3965 -152.8885 83.5842 -33.6338 -111.5577 68.2845 11.4595 -168.6982 129.531 -50.6268 -24.9826 -147.3334 94.1395 93.4957 -28.8551 -147.3822 -148.6931 88.956 -29.5711 12.8609 -107.3857 134.5458 136.8577 16.611 -101.4574 -105.8135 133.9399 15.8714 7.4004 128.0297 -113.9441 129.4687 -109.902 8.1242 -111.9979 8.6314 126.6576 -179.2211 1.3142 0.9361 -178.5286 179.1549 -2.5483 -0.9978 177.299 -0.2014 179.8017 179.2717 -0.7252 0.3227 -179.829 -177.9828 1.8656 -0.4875 179.6828 179.5093 -0.3203 0.4263 -179.7439 -179.4217 0.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 9827 LenP2D= 31994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.30D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00176 0.00221 0.00501 0.00527 0.00766 0.00793 0.01260 0.01596 0.01782 0.01997 0.02068 0.02074 0.02108 0.02117 0.02124 0.02131 0.02140 0.02143 0.02775 0.04378 0.04554 0.04888 0.04974 0.05312 0.05367 0.05847 0.06626 0.06762 0.06904 0.06949 0.06965 0.07118 0.07341 0.07580 0.07633 0.07864 0.07935 0.08318 0.08433 0.09410 0.09848 0.10172 0.11106 0.12737 0.13492 0.14720 0.15045 0.15955 0.15969 0.15997 0.16001 0.16007 0.16022 0.16029 0.16055 0.16165 0.16676 0.17301 0.18074 0.18997 0.21070 0.21969 0.22033 0.22135 0.23634 0.25593 0.26151 0.27385 0.28708 0.29066 0.29728 0.31592 0.32404 0.32804 0.32896 0.32932 0.33085 0.33133 0.33189 0.33268 0.33296 0.33352 0.33418 0.33459 0.33548 0.33705 0.34043 0.34315 0.34428 0.34901 0.34946 0.35000 0.35089 0.37454 0.41623 0.41788 0.45110 0.45911 0.46032 0.47145 0.93245 RFO step: Lambda=-8.22321489D-08. 1 2 0.00108423 0.00000092 0.00000074 0.00000007 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 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 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 3.10630 3.10763 3.67676 4.23022 2.81046 2.80982 2.90956 2.90275 2.81192 2.94615 2.08618 2.09425 2.92359 2.08956 2.09725 2.92943 2.09212 2.08434 2.08853 2.08519 2.69201 2.69381 2.66229 2.06806 2.66445 2.06789 2.08428 2.09030 2.09944 2.08077 2.09766 2.09032 2.67506 2.07007 2.67393 2.07022 2.07055 2.06805 1.93255 1.88414 1.82721 1.88675 1.85385 1.90702 1.89936 1.97948 1.77051 1.71845 1.81532 1.88410 2.11374 2.08285 1.83894 1.93779 1.93449 1.96634 1.90621 1.88057 1.82380 1.96734 1.87993 1.98435 1.92313 1.88280 1.82138 1.92102 1.95245 1.91922 1.96560 1.88407 1.80135 1.92241 1.95950 1.92225 1.97159 1.88618 2.11354 2.10368 2.06594 2.10807 2.08759 2.08736 2.10830 2.09024 2.08465 1.90552 1.86800 1.98451 1.89993 1.89745 1.90690 1.92288 1.98160 1.86428 1.90101 1.88999 1.90178 2.09861 2.09058 2.09398 2.09731 2.09065 2.09523 2.08793 2.09775 2.09750 -1.79931 0.37059 0.44851 2.61841 2.44263 -1.67065 2.56030 0.63405 -1.51631 0.30348 -1.62278 2.51005 -1.64951 2.70742 0.55706 -0.70752 -2.76130 1.41452 -2.82967 1.39972 -0.70764 1.00634 -1.13112 3.05543 3.13278 0.99532 -1.10132 -1.84227 2.30713 0.21763 -0.04621 -2.18000 2.01369 2.44697 0.31319 -1.77631 1.47276 -0.69033 -2.76529 -0.36004 -2.52313 1.68509 -2.86668 1.25342 -0.82155 -1.52401 1.61037 0.44674 -2.70206 2.86878 -0.28002 0.43409 -1.62452 2.56412 2.54936 0.49075 -1.60379 -1.64473 2.57984 0.48529 0.62462 -1.42731 2.75307 2.77674 0.72481 -1.37800 -1.39052 2.84074 0.73793 -0.65530 1.39674 -2.77560 1.40454 -2.82661 -0.71576 -2.77665 -0.72462 1.38623 -3.12676 0.03417 0.02190 -3.10036 3.12797 -0.01046 -0.02064 3.12412 -0.00966 3.13882 3.11260 -0.02210 0.00713 -3.13545 -3.13762 0.00299 -0.00435 3.14049 3.13034 -0.00801 0.00560 -3.13924 -3.13500 0.00335 -0.00002 -0.00001 -0.00009 0.00007 0.00005 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00090 -0.00065 -0.00006 -0.00008 -0.00014 0.00009 0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00021 0.00013 0.00017 0.00004 -0.00025 0.00028 0.00029 0.00007 0.00013 0.00014 -0.00003 -0.00004 0.00001 -0.00011 0.00005 0.00014 0.00001 0.00001 -0.00010 -0.00012 0.00004 -0.00004 0.00015 0.00006 0.00007 -0.00026 -0.00004 0.00000 -0.00012 -0.00003 0.00008 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0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00053 -0.00038 -0.00055 -0.00039 -0.00045 -0.00029 -0.00102 -0.00103 -0.00094 -0.00085 -0.00087 -0.00078 -0.00101 -0.00102 -0.00093 0.00011 0.00004 0.00008 -0.00015 -0.00023 -0.00019 -0.00033 -0.00025 -0.00030 -0.00003 0.00005 0.00000 -0.00033 -0.00048 -0.00057 -0.00068 -0.00084 -0.00092 0.00000 -0.00015 -0.00024 0.00025 0.00028 0.00024 0.00061 0.00064 0.00060 -0.00013 -0.00010 -0.00014 -0.00017 0.00005 -0.00054 -0.00031 0.00025 0.00048 0.00047 0.00039 0.00036 0.00068 0.00059 0.00056 0.00067 0.00059 0.00056 -0.00030 -0.00023 -0.00022 -0.00037 -0.00030 -0.00029 -0.00031 -0.00023 -0.00022 -0.00011 -0.00016 -0.00018 -0.00008 -0.00013 -0.00015 0.00003 -0.00002 -0.00004 0.00004 -0.00003 -0.00018 -0.00026 -0.00002 0.00004 0.00020 0.00026 0.00004 0.00001 0.00011 0.00008 -0.00008 -0.00003 -0.00014 -0.00008 0.00008 -0.00001 0.00012 0.00003 -0.00006 0.00003 -0.00012 -0.00002 -0.00004 0.00000 -0.00132 0.00119 0.00004 0.00000 -0.00034 -0.00004 -0.00014 0.00005 0.00003 0.00008 -0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00018 0.00001 0.00026 0.00006 -0.00016 0.00047 0.00041 0.00004 -0.00015 -0.00012 -0.00023 0.00010 0.00026 -0.00003 0.00000 0.00030 -0.00007 0.00009 -0.00025 -0.00008 0.00005 -0.00010 0.00015 0.00006 0.00006 -0.00020 -0.00015 0.00003 -0.00017 0.00008 0.00006 0.00014 0.00003 -0.00002 -0.00013 0.00007 -0.00001 0.00006 -0.00005 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00013 0.00011 -0.00006 0.00005 0.00002 -0.00011 -0.00005 -0.00010 0.00006 0.00019 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00174 -0.00113 -0.00168 -0.00107 -0.00157 -0.00095 -0.00020 -0.00024 -0.00008 -0.00024 -0.00028 -0.00012 -0.00050 -0.00054 -0.00037 0.00037 0.00022 0.00023 -0.00052 -0.00067 -0.00066 -0.00179 -0.00159 -0.00173 -0.00087 -0.00068 -0.00082 -0.00082 -0.00110 -0.00114 -0.00098 -0.00126 -0.00130 -0.00054 -0.00082 -0.00087 0.00068 0.00063 0.00084 0.00086 0.00081 0.00102 0.00030 0.00025 0.00047 -0.00014 -0.00004 -0.00037 -0.00027 0.00018 0.00028 0.00071 0.00068 0.00059 0.00113 0.00110 0.00101 0.00092 0.00089 0.00080 -0.00040 -0.00049 -0.00047 -0.00045 -0.00054 -0.00052 -0.00063 -0.00072 -0.00070 -0.00017 -0.00014 -0.00002 -0.00018 -0.00016 -0.00003 0.00010 0.00012 0.00024 -0.00002 -0.00009 -0.00012 -0.00019 0.00007 0.00009 0.00016 0.00019 0.00001 0.00000 0.00007 0.00007 -0.00009 -0.00004 -0.00012 -0.00007 0.00007 0.00000 0.00007 0.00000 -0.00003 0.00005 -0.00008 0.00000 3.10626 3.10763 3.67543 4.23141 2.81050 2.80982 2.90922 2.90271 2.81177 2.94620 2.08621 2.09433 2.92357 2.08961 2.09725 2.92941 2.09209 2.08435 2.08851 2.08519 2.69203 2.69382 2.66228 2.06807 2.66444 2.06789 2.08425 2.09027 2.09944 2.08077 2.09764 2.09029 2.67505 2.07007 2.67393 2.07022 2.07055 2.06805 1.93236 1.88415 1.82747 1.88681 1.85368 1.90748 1.89976 1.97951 1.77036 1.71833 1.81509 1.88421 2.11400 2.08282 1.83895 1.93808 1.93441 1.96643 1.90597 1.88048 1.82386 1.96724 1.88008 1.98441 1.92319 1.88260 1.82122 1.92105 1.95229 1.91931 1.96566 1.88421 1.80138 1.92239 1.95937 1.92232 1.97158 1.88624 2.11349 2.10375 2.06592 2.10809 2.08759 2.08734 2.10830 2.09027 2.08461 1.90556 1.86801 1.98438 1.90004 1.89739 1.90695 1.92289 1.98149 1.86423 1.90091 1.89005 1.90198 2.09860 2.09057 2.09399 2.09731 2.09065 2.09522 2.08793 2.09776 2.09749 -1.80106 0.36947 0.44682 2.61734 2.44106 -1.67160 2.56010 0.63381 -1.51639 0.30324 -1.62306 2.50993 -1.65000 2.70688 0.55669 -0.70715 -2.76109 1.41474 -2.83019 1.39906 -0.70830 1.00455 -1.13271 3.05370 3.13190 0.99464 -1.10214 -1.84309 2.30603 0.21648 -0.04719 -2.18126 2.01238 2.44643 0.31236 -1.77718 1.47344 -0.68970 -2.76446 -0.35919 -2.52233 1.68611 -2.86637 1.25367 -0.82108 -1.52415 1.61032 0.44637 -2.70234 2.86896 -0.27975 0.43480 -1.62384 2.56472 2.55049 0.49185 -1.60278 -1.64382 2.58073 0.48609 0.62422 -1.42779 2.75260 2.77629 0.72428 -1.37852 -1.39115 2.84002 0.73723 -0.65547 1.39659 -2.77562 1.40436 -2.82676 -0.71579 -2.77656 -0.72449 1.38648 -3.12678 0.03408 0.02178 -3.10055 3.12804 -0.01036 -0.02048 3.12430 -0.00965 3.13882 3.11268 -0.02203 0.00704 -3.13549 -3.13773 0.00292 -0.00428 3.14049 3.13042 -0.00800 0.00557 -3.13919 -3.13508 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.006973 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.903016e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 2 3 4 5 13 14 6 7 10 8 18 19 9 20 21 9 22 23 24 25 11 12 15 26 16 27 28 29 30 31 32 33 17 34 17 35 36 1.6438 1.6445 1.9457 2.2385 1.4872 1.4869 1.5397 1.5361 1.488 1.559 1.104 1.1082 1.5471 1.1057 1.1098 1.5502 1.1071 1.103 1.1052 1.1034 1.4246 1.4255 1.4088 1.0944 1.41 1.0943 1.103 1.1061 1.111 1.1011 1.11 1.1061 1.4156 1.0954 1.415 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 13 1 1 1 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 5 5 11 10 10 15 10 10 16 4 4 4 28 28 29 4 4 4 31 31 32 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 13 14 14 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 12 12 15 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 17 35 35 16 36 36 118.4907 110.7268 107.953 104.6912 108.1029 106.2175 109.264 108.8251 113.4156 101.4426 98.4601 104.0101 107.9512 121.1083 119.3384 105.3637 111.027 110.8379 112.6631 109.2179 107.7485 104.4963 112.7205 107.712 113.695 110.1872 107.8765 104.3571 110.0662 111.8673 109.9634 112.6207 107.9494 103.21 110.1459 112.2714 110.137 112.9638 108.0699 121.097 120.532 118.3697 120.7838 119.61 119.597 120.7965 119.7617 119.4416 109.1785 107.0285 113.704 108.8578 108.7157 109.2576 110.1726 113.5375 106.8154 108.92 108.2882 108.9641 120.2414 119.7813 119.9761 120.1668 119.7855 120.0477 119.6297 120.192 120.1781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 14 14 14 1 1 1 13 13 13 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 12 12 5 5 11 11 10 10 26 26 10 10 27 27 11 11 34 34 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 13 14 13 14 13 14 6 7 10 6 7 10 6 7 10 28 29 30 28 29 30 31 32 33 31 32 33 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 12 11 12 11 12 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 26 15 26 16 27 16 27 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -103.093 21.2334 25.6975 150.0239 139.9523 -95.7213 146.6945 36.3282 -86.8783 17.3882 -92.9782 143.8154 -94.5099 155.1237 31.9173 -40.5376 -158.2111 81.0458 -162.1283 80.1983 -40.5449 57.659 -64.8082 175.0633 179.4949 57.0276 -63.1009 -105.5542 132.1888 12.4692 -2.6477 -124.9046 115.3758 140.2013 17.9443 -101.7752 84.383 -39.5529 -158.4397 -20.629 -144.5649 96.5483 -164.2484 71.8157 -47.0711 -87.3195 92.2672 25.5964 -154.8169 164.3691 -16.0442 24.8718 -93.078 146.9134 146.0678 28.118 -91.8905 -94.2363 147.8139 27.8053 35.788 -81.7788 157.739 159.0956 41.5288 -78.9534 -79.671 162.7623 42.2801 -37.546 80.0271 -159.0302 80.4744 -161.9526 -41.0099 -159.0905 -41.5175 79.4253 -179.1499 1.9577 1.2547 -177.6378 179.2196 -0.599 -1.1826 178.9988 -0.5534 179.8413 178.3391 -1.2662 0.4085 -179.6481 -179.7722 0.1711 -0.2491 179.9368 179.3554 -0.4587 0.3207 -179.8651 -179.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.791027 0.000000 4.734318 5.597025 4.759090 6.067956 2.993146 2.200153 2.835278 1.107102 2.191038 4.043578 4.702826 4.911181 6.940891 7.007438 5.930394 6.098664 6.540287 2.416652 3.053747 3.904628 2.800974 0.000000 4.316766 5.340332 3.738665 5.725016 3.384145 2.219939 3.404340 1.102987 2.221478 4.721547 5.280024 5.798191 6.249820 6.895847 6.651977 7.071636 7.443310 2.809177 2.387138 4.286449 3.894739 1.787427 0.000000 3.014742 3.366064 2.805530 4.900685 2.862416 2.860891 2.189239 2.191846 1.105202 4.314814 5.349438 5.006376 5.542131 5.758264 6.679822 6.409736 7.138046 3.922796 2.989240 2.481068 3.092820 3.089117 2.465128 0.000000 4.418000 4.586989 4.511112 6.234478 3.403918 3.432651 2.214733 2.226065 1.103433 4.688266 5.831242 5.136688 7.091799 6.944164 7.064563 6.504918 7.358850 4.237966 4.024518 2.734616 2.463370 2.466343 2.733654 1.787615 0.000000 3.719955 5.057981 4.396138 3.282174 2.753048 2.739431 4.255718 4.251854 4.957673 2.183478 1.094372 3.441913 4.262635 4.089612 2.169193 3.918782 3.437334 2.263184 2.897031 4.869410 4.547678 4.556855 4.872285 5.304479 5.935817 0.000000 3.832243 3.615243 5.312869 4.543619 2.744778 4.215402 2.609194 4.770832 4.154676 2.185900 3.442929 1.094278 5.992892 4.296442 3.917638 2.168463 3.435993 4.565799 4.925438 2.391794 2.402878 4.922929 5.823170 4.674870 4.653086 4.352192 0.000000 2.785308 3.998750 2.298367 2.122759 4.445549 4.398774 5.485732 5.487937 5.618704 4.896489 4.813530 5.926479 1.102954 3.407100 5.784612 6.738786 6.683266 4.929399 3.487717 5.546117 6.459123 6.465483 5.547943 5.059519 6.680163 4.319495 6.331627 0.000000 3.757301 4.795624 3.898982 2.097357 5.190559 5.375546 6.417923 6.710302 6.886909 5.121756 4.694761 5.994371 1.106139 2.873812 5.263033 6.448354 6.126399 5.658561 4.639904 6.427117 7.258455 7.564012 6.936438 6.489414 7.975037 4.302982 6.588986 1.796864 0.000000 3.234390 3.780757 3.346485 2.185083 5.241668 5.652140 6.120315 6.731772 6.528967 5.440736 5.479801 6.118090 1.110976 2.676076 6.195163 6.765741 6.807025 6.241525 4.925037 5.867602 7.084725 7.701561 6.948045 5.921753 7.540879 5.286551 6.430234 1.799205 1.807879 0.000000 2.940305 3.016716 4.448284 2.133647 3.645048 4.854429 4.462513 6.036663 5.669184 2.956243 3.276133 2.908795 3.433903 1.101098 3.557763 3.222312 3.538670 5.230671 4.873939 4.121111 4.987802 6.635862 6.797112 5.632343 6.572128 3.873173 3.330457 4.229310 3.824110 3.720077 0.000000 3.061869 2.815370 4.223270 2.182035 4.676211 5.714518 5.335408 6.785962 6.266922 4.442083 4.784068 4.542107 2.782614 1.110034 5.210893 4.989131 5.311809 6.289396 5.439187 4.808931 6.094725 7.582502 7.359621 5.908493 7.175919 5.114653 4.727893 3.691550 3.340685 2.515779 1.799227 0.000000 3.784952 4.160203 4.887967 2.094281 4.893313 5.765450 5.943777 7.109993 6.949018 4.260143 4.054304 4.511050 2.725092 1.106149 4.152352 4.598349 4.431109 6.039326 5.493356 5.692351 6.568745 7.799145 7.703061 6.766371 7.945440 4.319961 5.079461 3.767138 2.675754 2.937466 1.788960 1.803827 0.000000 5.598696 6.580949 6.602628 4.624359 4.706658 5.100696 6.030153 6.518210 7.072765 3.452826 2.172056 3.918815 5.650988 4.731071 1.095436 3.440345 2.180229 4.518721 5.378419 6.456363 6.043133 6.615924 7.256914 7.515095 7.958068 2.493513 5.013039 6.085467 5.358796 6.553354 4.304868 5.822482 4.501319 0.000000 5.665745 5.540013 7.237773 5.578696 4.701814 6.024440 5.008391 6.871390 6.537301 3.454812 3.920220 2.173192 7.035075 4.895849 3.441010 1.095512 2.180526 6.014830 6.690718 4.867485 4.656110 6.879930 7.929039 7.083877 7.057557 5.014238 2.492047 7.634760 7.308682 7.491607 3.809687 5.469645 5.218454 4.347887 0.000000 6.372627 6.782484 7.765238 5.625348 5.434496 6.368018 6.324102 7.565482 7.700224 3.946562 3.441703 3.441561 6.906284 5.104957 2.182757 2.182071 1.095689 6.005402 6.874888 6.466835 6.095086 7.564900 8.510931 8.228397 8.415989 4.341176 4.339838 7.548486 6.800271 7.559440 4.281622 5.987469 4.957206 2.513935 2.514323 0.000000 0.5161009 0.4061852 0.2956133 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 9734 LenP2D= 31300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1108.19185905233 -1108.19289089874 -0.001031846408 -1108.58620468957 -0.393313790827 -1108.66515833134 -0.078953641771 -1108.78733486181 -0.122176530466 -1108.79027692673 -0.002942064925 -1108.79115639439 -0.000879467655 -1108.79135078974 -0.000194395351 -1108.79136236434 -0.000011574604 -1108.79136409902 -0.000001734682 -1108.79143179076 -0.000067691734 -1108.79143246960 -0.000000678842 -1108.79143235798 0.000000111616 -1108.79143251818 -0.000000160202 -1108.79143252293 -0.000000004747 -1108.79143252335 -0.000000000421 -1108.79143252347 -0.000000000121 -1108.79143252351 -0.000000000039 -1108.79143252 18 1.105848741658e+03 -5.629049629022e+03 1.900390461697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03483494e+00 -6.92191791e-02 -1.12801794e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 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 0.072970724 0.005220360 -0.090979332 0.062655671 0.010721765 0.168787662 -0.176682994 -0.003810303 -0.023628089 0.014603506 0.045078564 -0.023956748 0.021203753 -0.047383934 -0.030542181 -0.002057371 0.001124238 -0.006966603 -0.000772414 -0.007469336 0.009664243 -0.013326750 0.004734871 -0.007022555 -0.010907881 -0.005747952 0.007014353 -0.001841570 0.002940680 0.001600577 -0.003157911 0.000799235 -0.007964505 -0.004462503 -0.003604116 0.011161882 -0.007949651 -0.004329377 -0.009472796 0.011880896 -0.007053406 -0.000217974 0.003933248 0.000604270 -0.009682079 0.005194252 -0.000796989 0.008568823 0.010451887 0.001012687 0.001255264 0.001302782 0.000159278 0.004481913 0.001304128 0.001905962 0.000311344 0.000728698 0.001640350 0.000001489 0.001615602 0.004459802 -0.002294374 0.000450659 -0.001753792 -0.002724142 0.004368933 -0.002980712 0.000012886 0.001039434 0.000222891 -0.001122641 0.001129616 -0.001886425 0.000179742 -0.001767418 0.000569828 -0.002166999 0.000256918 -0.000674304 -0.001233517 0.003203126 0.000928457 0.002013509 0.003278142 -0.001131482 -0.000297160 0.000070472 0.002035488 0.005446014 -0.001545704 0.003042229 0.001109584 -0.003196519 0.000749824 0.002536545 -0.003647615 -0.000550029 -0.003543075 0.002415452 0.000690011 -0.003993875 0.001965402 -0.000028108 0.003726464 0.005292999 0.000559476 -0.000063650 0.176682994 0.028264857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.87055728130 -1108.87057529876 -0.000018017466 -1108.87055890179 0.000016396973 -1108.87057602959 -0.000017127799 -1108.87057693525 -0.000000905661 -1108.87057696352 -0.000000028274 -1108.87057697224 -0.000000008722 -1108.87057697414 -0.000000001895 -1108.87057697426 -0.000000000120 -1108.87057697427 -0.000000000009 -1108.87057697 10 1.104142715548e+03 -5.483963040334e+03 1.829533562156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74118 1.22715 0.98028 1.00356 1.16333 0.62084 1.79526 1.79855 1.79428 0.20989 0.21109 0.20927 0.67010 0.69372 0.66646 0.40368 0.62053 0.29997 1.13286 0.85894 0.97736 1.02111 1.21425 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0.13973 1.17440 0.81411 0.75418 0.53494 0.91476 0.78171 0.91206 0.01418 0.23320 0.10998 1.17441 0.81411 0.75355 0.53588 0.91799 0.77688 0.91279 0.04774 0.20730 0.09967 1.17444 0.81414 0.75751 0.54077 0.93629 0.76673 0.89225 0.14477 0.20726 -0.00057 0.51245 0.25508 0.50246 0.21747 0.50474 0.19845 0.50743 0.26417 0.51452 0.27902 0.51451 0.25332 0.51086 0.23835 0.51477 0.26065 0.51625 0.24241 0.51688 0.22550 0.50320 0.21750 0.50759 0.25632 0.50955 0.27304 0.51208 0.22262 0.50666 0.25205 0.50740 0.26406 0.51559 0.25412 0.51530 0.25225 0.51530 0.25046 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 S O O 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 0.890880 -0.553284 -0.565994 -0.275059 0.027505 -0.502555 -0.520066 -0.427202 -0.445844 0.410396 -0.340301 -0.387679 -0.604448 -0.604567 -0.243515 -0.240318 -0.233593 0.232471 0.280070 0.296808 0.228394 0.206465 0.232168 0.250792 0.224576 0.241347 0.257617 0.279303 0.236091 0.217410 0.265306 0.241293 0.228545 0.230297 0.232449 0.234241 0.00000 1.80026604e+00 -4.03510736e-01 -8.28840975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5758 -1.0256 -2.1067 5.1408 -114.4526 -99.9396 -111.0230 7.9669 4.6044 -4.3594 -5.9808 8.5321 -2.5513 7.9669 4.6044 -4.3594 153.1614 -2.7322 15.0143 11.6034 -24.6486 9.3887 43.7183 -18.6489 13.8063 -2.8831 -2695.8910 -1958.5805 -832.8065 60.1469 23.9610 -25.6516 -58.8190 46.9379 -73.2853 -826.6148 -582.1511 -481.5108 -41.4969 17.8599 5.3925 0 -1108.870577 7.265E-9 2.717E-5 -4.446615,6.3434089,-1.896794,5.9232102,3.4232572,-3.2410944 C01 [X(C13H19N1O2S1)] 1.800266 -0.4035107 -0.828841 @ 0.000009635 0.000133505 -0.000028592 0.000004637 -0.000007655 -0.000018654 -0.000001567 0.000007832 0.000027619 -0.000046914 -0.000141885 0.000043509 0.000026158 -0.000051270 -0.000087581 0.000045307 0.000008045 0.000070211 -0.000021054 -0.000008999 -0.000013747 -0.000021485 -0.000032522 -0.000003271 0.000023722 -0.000004890 0.000000438 -0.000021971 0.000006664 0.000037305 0.000007192 0.000001538 -0.000003067 -0.000005102 -0.000002540 -0.000007983 -0.000031142 0.000052895 -0.000037553 0.000043766 0.000042580 0.000037437 -0.000004301 0.000002877 -0.000004159 0.000001014 0.000000910 0.000001596 0.000001059 0.000003055 0.000001663 -0.000001340 -0.000000504 -0.000020284 -0.000009389 0.000015434 -0.000000371 0.000004090 0.000000650 0.000000693 0.000002279 0.000002907 -0.000003915 0.000004075 0.000002389 -0.000006788 -0.000003622 0.000010040 0.000000133 0.000000970 -0.000001622 -0.000011630 0.000004844 -0.000007259 -0.000003640 0.000001817 -0.000002267 -0.000002698 0.000006065 -0.000005478 -0.000000059 0.000003473 -0.000000622 0.000013063 0.000004379 -0.000005462 0.000013315 -0.000001138 -0.000006448 0.000007276 -0.000008243 0.000000659 0.000000795 -0.000007752 -0.000011010 -0.000002421 -0.000010405 -0.000006084 -0.000001912 -0.000000249 0.000003288 0.000000666 0.000000023 -0.000000467 0.000000304 0.000001168 0.000001715 0.000002304 234.2095999999999 AuxInfo=1/0/N:17,15,16,8,9,11,12,6,7,10,5;13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3;4.1,5.1,6.3/rA:36S3O1O1NC3CCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7s8;s5;s10;s10;s4;s4;s11;s12;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000274067 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:17,15,16,8,9,11,12,6,7,10,5;13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3;4.1,5.1,6.3/rA:36S3O1O1NC3CCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7s8;s5;s10;s10;s4;s4;s11;s12;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19918.inp" -scrdir="/scratch/" chk=000274067-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 000274067 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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| 0.000223 0.000072 0.096298 0.028619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.792113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.4162573787 216 496 216 68 68 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 36 36 36 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 0 234.2095999999999 AuxInfo=1/0/N:17,15,16,8,9,11,12,6,7,10,5;13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3;4.1,5.1,6.3/rA:36S3O1O1NC3CCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7s8;s5;s10;s10;s4;s4;s11;s12;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643782 0.000000 1.644489 2.825825 0.000000 1.945655 2.958274 2.848300 0.000000 2.238537 3.159349 3.162769 3.351033 0.000000 2.957899 4.239524 3.090527 3.967729 1.539672 0.000000 2.895224 3.123069 3.721843 4.471756 1.536070 2.487558 0.000000 3.819357 4.759972 3.681709 5.252593 2.464372 1.559035 2.427487 0.000000 3.401679 3.820440 3.516137 5.177313 2.437776 2.456059 1.547096 1.550186 0.000000 2.972876 3.731967 4.223864 3.296811 1.488001 2.636684 2.610262 3.772628 3.834231 0.000000 3.688717 4.743616 4.724648 3.325062 2.536362 3.072651 3.909731 4.476618 4.916170 1.424553 0.000000 3.744483 3.922638 5.221032 4.065263 2.530097 3.901417 2.988402 4.764175 4.478796 1.425504 2.447699 0.000000 2.811898 3.797550 2.935715 1.487228 4.537000 4.809842 5.613020 6.018295 6.025973 4.693198 4.571122 5.546735 0.000000 2.804183 3.058423 4.058249 1.486892 4.063292 5.049884 4.977046 6.279441 5.973318 3.629409 3.765773 3.881028 2.486015 0.000000 4.841931 5.696482 5.998052 4.120221 3.829424 4.462221 5.060153 5.818988 6.209642 2.463422 1.408825 2.823402 5.345246 4.157983 0.000000 4.885062 5.034021 6.396832 4.737481 3.826650 5.069823 4.389246 6.044502 5.871090 2.465398 2.824716 1.409967 6.199725 4.262049 2.446753 0.000000 5.352429 5.826686 6.735738 4.767549 4.338835 5.301472 5.259335 6.495018 6.617745 2.850883 2.448976 2.448535 6.116812 4.396577 1.415578 1.414984 0.000000 3.817868 5.151170 4.014526 4.429688 2.192958 1.103957 3.274863 2.230614 3.382746 2.738929 2.744242 4.049559 5.288611 5.480064 4.024807 5.007820 5.002282 0.000000 2.665282 4.161892 2.330349 3.527700 2.193789 1.108227 3.209452 2.190020 2.985038 3.246373 3.467414 4.575141 4.068448 4.821995 4.859632 5.703859 5.826172 1.786838 0.000000 2.777740 2.408999 3.817064 4.399583 2.212293 3.400357 1.105749 3.414695 2.234084 3.024100 4.404022 3.042873 5.544459 4.652252 5.434981 4.406515 5.442401 4.243387 3.927940 0.000000 3.902284 4.054394 4.794363 5.290000 2.151392 3.021681 1.109816 2.831436 2.193223 2.776100 4.063324 2.855237 6.531994 5.666102 5.048564 4.141020 5.085379 3.521424 3.953936 1.791027 0.000000 4.734319 5.597025 4.759091 6.067956 2.993146 2.200154 2.835277 1.107102 2.191038 4.043579 4.702827 4.911181 6.940891 7.007438 5.930395 6.098665 6.540287 2.416653 3.053747 3.904628 2.800974 0.000000 4.316767 5.340332 3.738665 5.725016 3.384145 2.219939 3.404340 1.102988 2.221478 4.721547 5.280024 5.798190 6.249820 6.895846 6.651977 7.071636 7.443309 2.809177 2.387138 4.286449 3.894739 1.787427 0.000000 3.014742 3.366064 2.805530 4.900685 2.862417 2.860891 2.189239 2.191847 1.105202 4.314814 5.349438 5.006376 5.542130 5.758264 6.679822 6.409737 7.138046 3.922796 2.989240 2.481068 3.092821 3.089118 2.465128 0.000000 4.418000 4.586989 4.511112 6.234477 3.403918 3.432651 2.214733 2.226065 1.103433 4.688266 5.831241 5.136688 7.091799 6.944163 7.064563 6.504918 7.358849 4.237967 4.024518 2.734615 2.463370 2.466342 2.733654 1.787615 0.000000 3.719955 5.057980 4.396138 3.282174 2.753048 2.739431 4.255717 4.251853 4.957673 2.183479 1.094373 3.441913 4.262635 4.089612 2.169193 3.918783 3.437334 2.263183 2.897030 4.869410 4.547678 4.556856 4.872285 5.304480 5.935817 0.000000 3.832243 3.615242 5.312869 4.543619 2.744778 4.215402 2.609195 4.770832 4.154676 2.185899 3.442928 1.094279 5.992892 4.296442 3.917638 2.168463 3.435994 4.565799 4.925438 2.391794 2.402878 4.922929 5.823170 4.674870 4.653086 4.352192 0.000000 2.785309 3.998750 2.298366 2.122758 4.445549 4.398774 5.485733 5.487937 5.618705 4.896489 4.813529 5.926479 1.102954 3.407100 5.784612 6.738786 6.683266 4.929399 3.487717 5.546116 6.459122 6.465483 5.547943 5.059519 6.680162 4.319495 6.331627 0.000000 3.757301 4.795624 3.898981 2.097357 5.190559 5.375546 6.417923 6.710302 6.886910 5.121756 4.694760 5.994370 1.106139 2.873812 5.263032 6.448354 6.126398 5.658560 4.639905 6.427116 7.258455 7.564012 6.936438 6.489414 7.975037 4.302982 6.588986 1.796864 0.000000 3.234391 3.780757 3.346485 2.185083 5.241669 5.652140 6.120315 6.731772 6.528967 5.440736 5.479800 6.118090 1.110975 2.676077 6.195163 6.765741 6.807025 6.241525 4.925037 5.867602 7.084724 7.701561 6.948045 5.921753 7.540879 5.286551 6.430234 1.799205 1.807879 0.000000 2.940304 3.016716 4.448284 2.133647 3.645048 4.854429 4.462513 6.036662 5.669184 2.956243 3.276132 2.908795 3.433902 1.101097 3.557762 3.222312 3.538670 5.230670 4.873939 4.121111 4.987802 6.635863 6.797112 5.632343 6.572128 3.873174 3.330456 4.229310 3.824110 3.720077 0.000000 3.061868 2.815369 4.223270 2.182035 4.676211 5.714518 5.335408 6.785962 6.266921 4.442083 4.784067 4.542107 2.782613 1.110034 5.210893 4.989131 5.311809 6.289395 5.439186 4.808931 6.094725 7.582502 7.359621 5.908493 7.175918 5.114653 4.727893 3.691550 3.340685 2.515779 1.799227 0.000000 3.784953 4.160203 4.887967 2.094282 4.893314 5.765450 5.943777 7.109993 6.949019 4.260143 4.054304 4.511050 2.725093 1.106149 4.152351 4.598349 4.431109 6.039326 5.493357 5.692351 6.568745 7.799146 7.703061 6.766371 7.945440 4.319962 5.079461 3.767138 2.675754 2.937466 1.788960 1.803828 0.000000 5.598695 6.580948 6.602627 4.624359 4.706657 5.100696 6.030152 6.518209 7.072764 3.452826 2.172056 3.918814 5.650988 4.731071 1.095435 3.440345 2.180228 4.518720 5.378418 6.456362 6.043132 6.615924 7.256913 7.515095 7.958067 2.493513 5.013038 6.085466 5.358795 6.553353 4.304868 5.822482 4.501319 0.000000 5.665744 5.540012 7.237773 5.578696 4.701813 6.024440 5.008390 6.871389 6.537300 3.454812 3.920219 2.173192 7.035075 4.895849 3.441010 1.095512 2.180527 6.014829 6.690718 4.867485 4.656110 6.879930 7.929039 7.083877 7.057557 5.014239 2.492046 7.634760 7.308682 7.491607 3.809687 5.469645 5.218454 4.347887 0.000000 6.372626 6.782483 7.765238 5.625348 5.434496 6.368018 6.324101 7.565481 7.700224 3.946562 3.441703 3.441561 6.906284 5.104956 2.182757 2.182071 1.095689 6.005402 6.874888 6.466835 6.095085 7.564900 8.510931 8.228397 8.415988 4.341177 4.339837 7.548486 6.800271 7.559440 4.281621 5.987468 4.957206 2.513935 2.514323 0.000000 C13H19NO2S 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 0 234.2095999999999 AuxInfo=1/0/N:17,15,16,8,9,11,12,6,7,10,5;13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3;4.1,5.1,6.3/rA:36S3O1O1NC3CCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7s8;s5;s10;s10;s4;s4;s11;s12;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5161010 0.4061852 0.2956134 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 9734 LenP2D= 31300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1108.23724287293 -1108.38317308995 -0.145930217016 -1107.14920074686 1.233972343096 -1108.48223350017 -1.333032753319 -1108.66503752506 -0.182804024884 -1108.59742406399 0.067613461071 -1108.83154535609 -0.234121292101 -1108.85392061326 -0.022375257176 -1108.86945169075 -0.015531077487 -1108.87028382640 -0.000832135650 -1108.87036263395 -0.000078807552 -1108.87038012124 -0.000017487288 -1108.87054675188 -0.000166630643 -1108.87054610732 0.000000644568 -1108.87054685513 -0.000000747815 -1108.87054712272 -0.000000267594 -1108.87054731608 -0.000000193360 -1108.87054732028 -0.000000004193 -1108.87054732146 -0.000000001185 -1108.87054732165 -0.000000000183 -1108.87054732171 -0.000000000063 -1108.87054732169 0.000000000023 -1108.87054732 22 1.104142694465e+03 -5.483963424195e+03 1.829533925030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 6.67D+02 1.55D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 3.71D+02 4.19D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.70D+00 2.87D-01. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 5.39D-04 1.70D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 5.41D-08 2.42D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.07D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.54D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.725 -2.815 181.854 0.049 -8.588 158.783 490.226 -37.702 337.823 -7.465 -24.071 390.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2919.900S 2018-03-12T18:44:32.000+01:00 -88.24644 -18.75103 -18.75028 -14.02901 -9.96903 -9.93405 -9.92402 -9.92188 -9.92164 -9.92140 -9.92076 -9.91912 -9.91620 -9.90659 -9.90602 -9.89790 -9.89364 -7.83896 -5.85967 -5.85766 -5.85415 -0.94090 -0.85542 -0.82664 -0.80241 -0.77340 -0.70703 -0.69148 -0.65559 -0.64513 -0.64419 -0.61127 -0.56362 -0.56152 -0.53664 -0.51704 -0.50164 -0.47766 -0.45632 -0.43696 -0.43311 -0.41851 -0.40891 -0.40821 -0.40446 -0.38889 -0.38495 -0.38029 -0.36909 -0.35489 -0.35105 -0.34788 -0.33767 -0.33451 -0.32666 -0.31868 -0.31345 -0.30463 -0.30291 -0.30049 -0.28659 -0.25646 -0.24801 -0.24066 -0.22492 -0.22120 -0.21052 -0.19372 -0.11564 -0.05621 -0.05191 -0.01979 -0.01406 0.02394 0.07234 0.08232 0.08903 0.09019 0.10586 0.10957 0.11251 0.11341 0.11536 0.11899 0.12602 0.12760 0.13658 0.14973 0.15411 0.15710 0.16956 0.17067 0.17530 0.17991 0.18743 0.18860 0.19447 0.20194 0.21033 0.21388 0.21844 0.22804 0.22848 0.24244 0.24737 0.25592 0.26371 0.27353 0.27603 0.29421 0.29612 0.30614 0.31611 0.32023 0.32792 0.33964 0.34222 0.34449 0.35359 0.35695 0.36086 0.36753 0.37611 0.38201 0.40071 0.40253 0.41048 0.41953 0.42869 0.43546 0.44173 0.45292 0.46026 0.47560 0.48430 0.49295 0.50765 0.51339 0.52775 0.55256 0.57706 0.59035 0.60084 0.60790 0.61472 0.62963 0.64448 0.65540 0.66067 0.68211 0.68995 0.70498 0.73827 0.74152 0.77197 0.79590 0.80573 0.82117 0.86833 0.87950 0.90208 0.90651 0.92117 0.93492 0.94121 0.95742 0.97367 0.98717 0.99621 1.01908 1.03199 1.04433 1.06806 1.06999 1.07977 1.09346 1.10574 1.11940 1.13882 1.14873 1.15326 1.17664 1.19143 1.20721 1.21929 1.25507 1.26382 1.28719 1.33505 1.36184 1.37841 1.43053 1.48006 1.51339 1.61682 5.14203 5.17541 5.24265 7.36505 22.31722 22.51149 22.52534 22.54544 22.54929 22.58721 22.60976 22.61674 22.65341 22.66909 22.68251 22.72471 22.76697 31.46742 41.43077 41.46178 191.59330 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 S O O 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 0.891182 -0.553369 -0.566005 -0.275027 0.027113 -0.502507 -0.520024 -0.427078 -0.446043 0.410560 -0.340302 -0.387887 -0.604472 -0.604647 -0.243501 -0.240349 -0.233621 0.232464 0.280079 0.296798 0.228443 0.206465 0.232169 0.250837 0.224611 0.241336 0.257750 0.279303 0.236093 0.217404 0.265339 0.241322 0.228566 0.230275 0.232454 0.234266 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 S O O N C C C C C C C C C C C C C 0.891182 -0.553369 -0.566005 -0.275027 0.027113 0.010036 0.005217 0.011555 0.029405 0.410560 -0.098966 -0.130137 0.128330 0.130579 -0.013225 -0.007894 0.000646 0.00000 1.77467147e+00 -6.38843056e-01 -7.30086395e-01 2.22725097e+02 -2.81545609e+00 1.81854415e+02 4.89546006e-02 -8.58790765e+00 1.58782550e+02 -11.0983 -6.1929 0.0008 0.0019 0.0023 1.6798 16.6442 57.0601 59.3815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0926 57.0275 59.3235 61.7437 66.2890 98.8966 146.2532 157.5961 168.9632 179.9292 187.2416 196.2997 218.6364 241.8532 262.1562 284.0374 290.0822 315.4074 356.1584 367.6772 390.7620 401.2726 419.4618 432.8011 497.5846 526.2023 579.5843 613.8810 635.1244 694.4979 712.2464 773.0217 792.8354 818.9723 844.5040 847.6596 863.3432 895.2462 906.8850 912.5373 932.4097 949.3208 969.4086 976.8929 989.8864 998.7666 1011.2269 1027.9052 1034.9691 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