Gaussian 09 GINC-KIMIK2022 CBGUSER 000292093 EM64L-G09RevD.01 10-Apr-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 388.3113999999997 0 1 AuxInfo=1/0/N:23,26,29,27,28,24,25,18,19,11,12,13,14,15,16,17,22,21,8,10,9,20,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:49SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s7;s8;s8;s10s11;s10s12;s9;s9;;s15s17;s16s17;s4s7;s20;s5s7;s17;s21;s21;s22;s24;s25;s27s28;s6;s11;s12;s13;s14;s15;s16;s18;s19;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7093.inp" -scrdir="/scratch/" chk=000292093.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 000292093 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 2 3 6 9 20 22 8 30 10 20 22 11 12 15 16 13 14 13 31 14 32 33 34 18 35 19 36 18 19 23 37 38 21 24 25 26 39 40 41 27 42 28 43 44 45 46 29 47 29 48 49 1.4493 1.4437 1.7299 1.7178 1.2099 1.211 1.4165 1.0286 1.4595 1.4427 1.4422 1.4093 1.414 1.4005 1.4007 1.405 1.4053 1.3922 1.0957 1.3914 1.0873 1.0923 1.0928 1.3942 1.0971 1.3937 1.0963 1.4059 1.4068 1.4912 1.0884 1.0892 1.4951 1.4017 1.402 1.4967 1.1009 1.0983 1.1012 1.3974 1.0916 1.3972 1.0915 1.0975 1.102 1.1036 1.3992 1.0898 1.3992 1.0896 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 6 1 1 8 10 10 20 6 6 11 1 1 15 7 7 13 8 8 13 8 8 14 10 10 11 10 10 12 9 9 18 9 9 19 18 18 19 15 15 17 16 16 17 4 4 7 20 20 24 5 5 7 17 17 17 39 39 40 21 21 27 21 21 28 22 22 22 44 44 45 24 24 29 25 25 29 27 27 28 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 3 6 9 6 9 9 8 30 30 20 22 22 11 12 12 15 16 16 13 14 14 13 31 31 14 32 32 11 33 33 12 34 34 18 35 35 19 36 36 19 23 23 17 37 37 17 38 38 7 21 21 24 25 25 7 26 26 39 40 41 40 41 41 27 42 42 28 43 43 44 45 46 45 46 46 29 47 47 29 48 48 28 49 49 120.9057 102.3856 109.7959 108.8061 109.747 103.6142 126.1331 118.3642 115.4252 117.2197 117.3939 125.3718 121.603 118.5429 119.8483 119.6622 120.6675 119.6686 119.4925 120.0428 120.4631 119.8946 121.0471 118.9941 120.0835 120.4101 119.5062 119.9753 120.1676 119.8508 119.7076 120.167 120.1144 120.374 119.9334 119.6911 120.2772 120.2754 119.447 119.4973 120.7062 119.7962 120.0419 119.8407 120.1173 120.139 119.8337 120.0272 120.1795 123.2196 116.5739 120.5253 118.8978 120.4653 119.5456 123.2968 117.1233 111.4188 113.153 111.2072 106.9506 106.8282 106.9361 119.5785 120.2258 120.1939 119.6142 119.9662 120.4156 113.8769 111.7707 109.6661 107.525 107.2662 106.3684 120.0926 119.8592 120.0473 120.0532 119.8976 120.0462 120.1846 119.9014 119.9128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 3 3 9 9 2 2 3 3 6 6 1 1 30 30 20 20 22 22 10 10 22 22 10 10 20 20 6 6 12 12 6 6 11 11 1 1 16 16 1 1 15 15 7 7 14 14 7 7 13 13 8 8 31 31 8 8 32 32 9 9 35 35 9 9 36 36 19 19 23 23 18 18 23 23 18 18 18 19 19 19 4 4 7 7 20 20 25 25 20 20 24 24 5 5 5 7 7 7 21 21 42 42 21 21 43 43 24 24 47 47 25 25 48 48 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 20 20 20 20 22 22 22 22 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 30 8 30 8 30 15 16 15 16 15 16 11 12 11 12 13 14 13 14 4 21 4 21 5 26 5 26 13 31 13 31 14 32 14 32 18 35 18 35 19 36 19 36 11 33 11 33 12 34 12 34 10 33 10 33 10 34 10 34 17 37 17 37 17 38 17 38 15 37 15 37 16 38 16 38 39 40 41 39 40 41 24 25 24 25 27 42 27 42 28 43 28 43 44 45 46 44 45 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 49 -170.0744 6.5685 -41.0016 135.6413 75.7239 -107.6332 -11.209 168.3216 -146.3793 33.1513 97.5582 -82.9111 16.2263 -162.8923 -160.5029 20.3785 124.7586 -54.7811 -56.5593 123.9011 29.115 -149.054 -149.45 32.381 21.0536 -156.8842 -160.3836 21.6786 -177.4351 5.5076 1.6721 -175.3851 177.3913 -2.4341 -1.7432 178.4314 179.9436 0.3957 0.4083 -179.1396 179.9803 -0.2409 -0.4891 179.2897 179.5705 0.4839 -0.8918 -179.9784 -179.6431 1.5647 0.8218 -177.9705 -0.363 178.7265 176.7547 -4.1558 0.4976 179.2905 -179.6754 -0.8826 -0.0399 -179.9246 179.5091 -0.3756 0.2017 -179.7097 -179.579 0.5096 -0.2481 179.6363 179.9459 -0.1697 0.1675 -179.9213 179.9753 -0.1136 -123.4845 -2.9301 117.452 56.7101 177.2645 -62.3534 -127.1476 49.0297 50.9603 -132.8624 177.0643 -2.4373 0.9471 -178.5545 -177.4907 1.7847 -1.311 177.9644 -142.784 95.1171 -22.5922 35.0696 -87.0294 155.2614 -0.0718 -179.7283 179.4299 -0.2265 0.7992 -179.8243 -178.4729 0.9036 -0.434 179.9836 179.2218 -0.3606 0.0675 179.6498 -179.3081 0.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 18260 LenP2D= 55025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 77 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00126 0.00143 0.00430 0.00533 0.00707 0.01140 0.01346 0.01430 0.01572 0.01608 0.01735 0.01798 0.01838 0.01922 0.01985 0.02051 0.02059 0.02082 0.02087 0.02093 0.02100 0.02101 0.02107 0.02115 0.02116 0.02120 0.02127 0.02138 0.02158 0.02161 0.02191 0.02296 0.02358 0.02565 0.02772 0.03052 0.03676 0.04425 0.05289 0.06661 0.07090 0.07142 0.07346 0.07596 0.09317 0.10872 0.11659 0.13364 0.14094 0.15225 0.15384 0.15541 0.15673 0.15798 0.15866 0.15945 0.15977 0.15996 0.16001 0.16005 0.16008 0.16021 0.16045 0.16065 0.16090 0.16133 0.16256 0.16419 0.18300 0.19561 0.20830 0.20992 0.21596 0.22001 0.22050 0.22307 0.22806 0.23160 0.23515 0.23755 0.24411 0.24638 0.24695 0.25061 0.25583 0.25960 0.26501 0.26833 0.29607 0.31122 0.33110 0.33237 0.33404 0.33462 0.33550 0.33600 0.33789 0.33849 0.33985 0.34076 0.34202 0.34314 0.34511 0.34579 0.34657 0.34727 0.34783 0.34799 0.34842 0.34918 0.34979 0.34987 0.35432 0.37473 0.40075 0.40539 0.41264 0.41673 0.41861 0.41916 0.42234 0.43170 0.44350 0.44410 0.44740 0.45016 0.45267 0.45400 0.45503 0.45813 0.46070 0.46258 0.46622 0.47268 0.50523 0.51491 0.59992 0.86742 0.91679 0.95580 RFO step: Lambda=-1.28908443D-08. 1 2 0.00049892 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.07095 3.06564 3.78897 3.57243 2.38033 2.38636 2.68630 1.96382 2.75547 2.73897 2.70148 2.69170 2.69355 2.65443 2.65837 2.67321 2.66945 2.65712 2.06518 2.65613 2.07273 2.06981 2.06767 2.66991 2.06938 2.66685 2.06626 2.68521 2.68528 2.86749 2.07131 2.07000 2.82968 2.68371 2.68361 2.87978 2.08705 2.08500 2.09196 2.66667 2.07056 2.66242 2.06938 2.07934 2.08538 2.08333 2.67353 2.06955 2.67666 2.06951 2.07030 2.14819 1.83344 1.89334 1.82773 1.89562 1.84149 1.93707 1.77741 1.98595 2.04017 2.04713 2.19311 2.05257 2.14520 2.08440 2.05564 2.07313 2.15380 2.08152 2.09924 2.10203 2.09297 2.07324 2.11644 2.09942 2.08998 2.09346 2.09504 2.09164 2.09641 2.08933 2.09053 2.10243 2.05196 2.10215 2.12892 2.05702 2.11960 2.10655 2.07444 2.10834 2.10033 2.11671 2.08009 2.08637 2.11204 2.06942 2.10152 2.09482 2.13330 2.05233 2.12731 2.06384 2.08862 2.09644 2.11442 2.07042 1.94248 1.95087 1.93287 1.88996 1.86787 1.87645 2.09501 2.09396 2.09381 2.09681 2.07135 2.11495 1.98510 1.92783 1.86907 1.88804 1.91426 1.87676 2.09581 2.09168 2.09567 2.09512 2.09358 2.09445 2.09467 2.09393 2.09453 2.87967 0.75993 -1.11847 3.04498 0.88066 -1.23908 -0.15100 3.02713 -2.52535 0.65278 1.80618 -1.29888 1.28587 -1.80682 -3.00495 0.18555 1.21422 -1.95734 -2.00276 1.10886 0.62403 -2.43990 -2.43509 0.78416 0.24636 -2.82960 -2.97801 0.22922 -3.02852 0.07834 0.06593 -3.11039 3.05314 -0.06100 -0.03869 3.13035 -3.11063 0.04899 -0.00739 -3.13096 3.08654 -0.05002 -0.01633 3.13029 3.06610 -0.06066 -0.04548 3.11096 -3.03853 0.05794 0.07274 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0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00012 -0.00007 0.00015 0.00006 0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00006 0.00007 -0.00006 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00029 -0.00046 -0.00031 -0.00049 -0.00021 -0.00038 0.00010 0.00009 0.00005 0.00004 0.00002 0.00002 0.00018 0.00009 0.00038 0.00030 -0.00005 0.00003 -0.00009 -0.00002 -0.00019 -0.00024 -0.00015 -0.00019 0.00010 0.00018 0.00005 0.00013 -0.00003 -0.00010 0.00006 -0.00001 0.00004 0.00010 -0.00005 0.00001 0.00008 0.00000 0.00009 0.00001 0.00000 -0.00006 -0.00001 -0.00007 0.00002 0.00007 -0.00005 0.00000 -0.00002 -0.00008 0.00006 0.00000 -0.00001 -0.00006 0.00006 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00009 -0.00005 -0.00001 0.00004 -0.00008 -0.00009 -0.00001 -0.00002 0.00002 -0.00003 0.00006 0.00001 0.00007 0.00008 0.00003 0.00004 -0.00045 -0.00044 -0.00046 -0.00041 -0.00040 -0.00042 0.00000 -0.00001 0.00004 0.00003 0.00003 0.00012 0.00003 0.00013 -0.00003 -0.00002 -0.00003 -0.00003 -0.00048 -0.00056 -0.00049 -0.00055 -0.00064 -0.00057 -0.00002 0.00000 -0.00011 -0.00010 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 3.07097 3.06552 3.78846 3.57259 2.38035 2.38639 2.68628 1.96379 2.75550 2.73888 2.70148 2.69168 2.69356 2.65440 2.65836 2.67319 2.66946 2.65712 2.06518 2.65611 2.07272 2.06979 2.06767 2.66994 2.06938 2.66684 2.06624 2.68520 2.68528 2.86748 2.07130 2.07000 2.82966 2.68370 2.68362 2.87974 2.08704 2.08500 2.09196 2.66667 2.07056 2.66240 2.06937 2.07932 2.08538 2.08334 2.67352 2.06955 2.67666 2.06951 2.07029 2.14818 1.83342 1.89331 1.82774 1.89573 1.84142 1.93722 1.77747 1.98601 2.04019 2.04712 2.19310 2.05260 2.14517 2.08440 2.05560 2.07312 2.15384 2.08157 2.09917 2.10205 2.09298 2.07323 2.11644 2.09941 2.08997 2.09349 2.09501 2.09166 2.09641 2.08933 2.09053 2.10244 2.05194 2.10217 2.12892 2.05701 2.11962 2.10655 2.07446 2.10833 2.10032 2.11670 2.08009 2.08639 2.11203 2.06945 2.10151 2.09480 2.13326 2.05239 2.12738 2.06377 2.08862 2.09644 2.11436 2.07047 1.94248 1.95088 1.93287 1.88996 1.86788 1.87643 2.09501 2.09397 2.09379 2.09682 2.07133 2.11497 1.98516 1.92781 1.86905 1.88808 1.91423 1.87672 2.09581 2.09168 2.09567 2.09512 2.09359 2.09444 2.09467 2.09393 2.09453 2.87938 0.75948 -1.11878 3.04450 0.88045 -1.23946 -0.15090 3.02722 -2.52530 0.65282 1.80620 -1.29886 1.28604 -1.80673 -3.00456 0.18585 1.21418 -1.95731 -2.00285 1.10884 0.62384 -2.44014 -2.43524 0.78397 0.24646 -2.82943 -2.97795 0.22935 -3.02855 0.07824 0.06599 -3.11041 3.05318 -0.06090 -0.03875 3.13036 -3.11054 0.04899 -0.00730 -3.13095 3.08655 -0.05009 -0.01633 3.13022 3.06612 -0.06058 -0.04553 3.11096 -3.03855 0.05786 0.07279 -3.11398 -0.02428 3.10238 -3.13018 -0.00352 -0.03022 -3.12632 3.08380 -0.01230 0.02101 -3.12464 -3.13881 -0.00128 0.02689 -3.09328 -3.11962 0.04339 -0.01079 3.13488 -3.13897 0.00669 -0.01393 3.10586 3.11432 -0.04908 -2.42420 -0.30845 1.78342 0.73100 2.84675 -1.34457 -2.56876 0.48375 0.49339 -2.73729 3.06384 -0.04684 0.01257 -3.09811 -3.08101 0.04838 -0.02646 3.10293 -2.72335 1.43299 -0.60564 0.35183 -1.77501 2.46954 0.00860 -3.12531 3.11928 -0.01464 0.01914 -3.13142 -3.10994 0.02268 -0.01602 3.13698 3.11787 -0.01231 0.00213 3.13230 -3.13049 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001987 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.227614e-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 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 2 3 6 9 20 22 8 30 10 20 22 11 12 15 16 13 14 13 31 14 32 33 34 18 35 19 36 18 19 23 37 38 21 24 25 26 39 40 41 27 42 28 43 44 45 46 29 47 29 48 49 1.6251 1.6223 2.005 1.8904 1.2596 1.2628 1.4215 1.0392 1.4581 1.4494 1.4296 1.4244 1.4254 1.4047 1.4067 1.4146 1.4126 1.4061 1.0928 1.4056 1.0968 1.0953 1.0942 1.4129 1.0951 1.4112 1.0934 1.421 1.421 1.5174 1.0961 1.0954 1.4974 1.4202 1.4201 1.5239 1.1044 1.1033 1.107 1.4111 1.0957 1.4089 1.0951 1.1003 1.1035 1.1024 1.4148 1.0952 1.4164 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 6 1 1 8 10 10 20 6 6 11 1 1 15 7 7 13 8 8 13 8 8 14 10 10 11 10 10 12 9 9 18 9 9 19 18 18 19 15 15 17 16 16 17 4 4 7 20 20 24 5 5 7 17 17 17 39 39 40 21 21 27 21 21 28 22 22 22 44 44 45 24 24 29 25 25 29 27 27 28 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 3 6 9 6 9 9 8 30 30 20 22 22 11 12 12 15 16 16 13 14 14 13 31 31 14 32 32 11 33 33 12 34 34 18 35 35 19 36 36 19 23 23 17 37 37 17 38 38 7 21 21 24 25 25 7 26 26 39 40 41 40 41 41 27 42 42 28 43 43 44 45 46 45 46 46 29 47 47 29 48 48 28 49 49 123.0824 105.0483 108.4804 104.7214 108.6108 105.5095 110.9862 101.8383 113.7868 116.893 117.2921 125.656 117.6036 122.9108 119.4271 117.7793 118.7816 123.4036 119.2625 120.2774 120.4377 119.9182 118.7881 121.2631 120.2879 119.7471 119.9463 120.037 119.8422 120.1153 119.7097 119.7788 120.4605 117.5689 120.4445 121.9782 117.8587 121.4441 120.6966 118.8566 120.7988 120.3401 121.2788 119.1804 119.5403 121.0109 118.5691 120.4085 120.0243 122.2288 117.5901 121.8859 118.2492 119.6691 120.1169 121.1472 118.6264 111.2957 111.7768 110.745 108.2865 107.0213 107.5127 120.0353 119.9748 119.9663 120.1384 118.6799 121.1779 113.738 110.4566 107.0897 108.1769 109.6788 107.5304 120.0811 119.8443 120.0732 120.0417 119.9534 120.0029 120.0157 119.9733 120.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 3 3 9 9 2 2 3 3 6 6 1 1 30 30 20 20 22 22 10 10 22 22 10 10 20 20 6 6 12 12 6 6 11 11 1 1 16 16 1 1 15 15 7 7 14 14 7 7 13 13 8 8 31 31 8 8 32 32 9 9 35 35 9 9 36 36 19 19 23 23 18 18 23 23 18 18 18 19 19 19 4 4 7 7 20 20 25 25 20 20 24 24 5 5 5 7 7 7 21 21 42 42 21 21 43 43 24 24 47 47 25 25 48 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 20 20 20 20 22 22 22 22 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 30 8 30 8 30 15 16 15 16 15 16 11 12 11 12 13 14 13 14 4 21 4 21 5 26 5 26 13 31 13 31 14 32 14 32 18 35 18 35 19 36 19 36 11 33 11 33 12 34 12 34 10 33 10 33 10 34 10 34 17 37 17 37 17 38 17 38 15 37 15 37 16 38 16 38 39 40 41 39 40 41 24 25 24 25 27 42 27 42 28 43 28 43 44 45 46 44 45 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 164.9928 43.541 -64.0835 174.4647 50.4579 -70.9939 -8.6517 173.4417 -144.6918 37.4016 103.4864 -74.4202 73.6747 -103.5231 -172.1707 10.6315 69.5698 -112.1474 -114.75 63.5329 35.7543 -139.7962 -139.5203 44.9292 14.1151 -162.1244 -170.6272 13.1333 -173.5214 4.4885 3.7778 -178.2124 174.9319 -3.4951 -2.217 179.356 -178.2257 2.8069 -0.4236 -179.3909 176.846 -2.8661 -0.9354 179.3525 175.6744 -3.4753 -2.6057 178.2447 -174.0949 3.3198 4.1676 -178.4176 -1.3906 177.7567 -179.3501 -0.2028 -1.7316 -179.1284 176.6923 -0.7046 1.2093 -179.026 -179.8402 -0.0755 1.5453 -177.2269 -178.7404 2.4874 -0.619 179.6172 -179.8532 0.383 -0.8021 177.9477 178.4358 -2.8145 -138.8705 -17.6477 102.2085 41.9066 163.1294 -77.0143 -147.1786 27.7174 28.2671 -156.8369 175.5434 -2.6904 0.718 -177.5158 -176.5271 2.7734 -1.5145 177.7861 -156.0092 82.1364 -34.6727 20.19 -101.6644 141.5265 0.4937 -179.0671 178.7276 -0.8332 1.0962 -179.4166 -178.1865 1.3007 -0.9179 179.7366 178.6419 -0.7036 0.1215 179.4668 -179.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3113999999997 AuxInfo=1/0/N:23,26,29,27,28,24,25,18,19,11,12,13,14,15,16,17,22,21,8,10,9,20,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:49SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s7;s8;s8;s10s11;s10s12;s9;s9;;s15s17;s16s17;s4s7;s20;s5s7;s17;s21;s21;s22;s24;s25;s27s28;s6;s11;s12;s13;s14;s15;s16;s18;s19;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449259 0.000000 1.443741 2.516767 0.000000 7.743950 8.693708 7.741670 0.000000 6.864847 8.250090 6.563237 4.589918 0.000000 1.729879 2.483607 2.585941 6.255235 6.157097 0.000000 6.846867 8.057698 6.685478 2.302231 2.295373 5.671377 0.000000 2.808726 3.843762 3.162443 4.962581 4.877765 1.416540 4.255993 0.000000 1.717819 2.595677 2.590592 8.259123 6.623077 2.709670 7.043620 3.460091 0.000000 5.427106 6.607589 5.361715 2.792280 2.754937 4.212158 1.459468 2.796589 5.716718 0.000000 3.202131 4.497341 2.944647 4.948334 3.990210 2.466782 3.752248 1.409306 3.737783 2.422152 0.000000 4.061747 4.896423 4.565836 4.022502 4.859202 2.433088 3.754157 1.413956 4.541290 2.418428 2.443147 0.000000 4.581636 5.882920 4.244555 4.014011 2.801885 3.730744 2.474499 2.424888 4.926443 1.405014 1.392185 2.807205 0.000000 5.218725 6.193533 5.494113 2.800904 3.942773 3.710189 2.481646 2.430535 5.560256 1.405302 2.813119 1.391376 2.439464 0.000000 2.700657 2.916311 3.805799 9.239827 7.720851 3.575982 8.128366 4.501818 1.400511 6.807765 5.014577 5.366774 6.173269 6.462237 0.000000 2.714296 3.882411 3.013861 8.023575 5.656311 3.441028 6.476885 3.667067 1.400701 5.307640 3.504722 4.719621 4.427312 5.438950 2.421861 0.000000 4.524018 5.190040 5.197959 9.728564 7.180067 5.212070 8.189268 5.606087 2.806246 7.132382 5.734977 6.336766 6.522078 7.056057 2.425524 2.426968 0.000000 4.000208 4.305176 4.958802 9.926991 7.967701 4.758433 8.647908 5.472557 2.424852 7.444357 5.879889 6.206489 6.871853 7.152659 1.394214 2.798857 1.405940 0.000000 4.008284 5.011486 4.377686 8.800480 5.979825 4.655868 7.110749 4.805196 2.423387 6.096087 4.653279 5.652363 5.351293 6.238401 2.796656 1.393688 1.406764 2.429680 0.000000 7.800975 8.898498 7.650278 1.209879 3.618205 6.473195 1.442730 5.088642 8.189897 2.477448 4.760525 4.369661 3.582291 3.048720 9.253391 7.758973 9.499574 9.858123 8.464462 0.000000 9.050184 10.195270 8.742147 2.383512 4.117451 7.822764 2.499338 6.430187 9.441044 3.764668 5.910563 5.826667 4.627960 4.523644 10.564127 8.900030 10.678238 11.136740 9.565620 1.495100 0.000000 7.406130 8.722543 7.179863 3.594879 1.210953 6.449413 1.442200 5.075371 7.321452 2.479292 4.370339 4.754026 3.054838 3.584240 8.393196 6.504646 8.037070 8.715466 6.907234 2.563272 3.032560 0.000000 6.015209 6.641762 6.647726 10.722307 7.867119 6.640546 9.088676 6.937659 4.297415 8.175378 7.019844 7.542828 7.651647 8.132959 3.795502 3.788822 1.491205 2.518234 2.507491 10.431155 11.552953 8.756789 0.000000 9.156267 10.363064 8.632100 3.492097 4.114755 8.127064 3.049070 6.756332 9.591506 4.202748 5.977212 6.429048 4.670744 5.238588 10.815506 8.962585 10.883486 11.409900 9.663981 2.515767 1.401729 3.299003 11.777415 0.000000 10.283087 11.383812 10.058781 2.990282 5.208199 8.963545 3.642480 7.583403 10.641506 4.930897 7.193347 6.812118 5.935299 5.470575 11.700321 10.118823 11.773257 12.229602 10.719568 2.495392 1.402035 4.046653 12.581461 2.433804 0.000000 8.863829 10.163301 8.673808 4.047402 2.386774 7.850734 2.507677 6.472889 8.706488 3.800930 5.852911 5.981378 4.536745 4.703241 9.710391 7.852632 9.185337 9.930183 8.114724 3.001004 2.939370 1.496748 9.754100 3.353193 3.489550 0.000000 10.473583 11.688767 9.871669 4.688013 5.192991 9.494159 4.395400 8.134116 10.908577 5.593002 7.304919 7.823882 6.001903 6.625361 12.152028 10.227634 12.140257 12.722240 10.891282 3.793299 2.418919 4.432308 12.986038 1.397360 2.802423 4.151769 0.000000 11.468731 12.600300 11.137054 4.330166 6.089815 10.217524 4.823384 8.831172 11.838468 6.156637 8.326138 8.140943 7.027327 6.809718 12.942184 11.249758 12.938873 13.458072 11.832477 3.780209 2.419517 5.008643 13.713923 2.803336 1.397238 4.257378 2.425716 0.000000 11.554300 12.738823 11.052970 5.025428 6.082594 10.453899 5.126435 9.072320 11.958947 6.432537 8.374204 8.582780 7.055120 7.303519 13.148101 11.298428 13.106714 13.683864 11.910098 4.284875 2.790843 5.168263 13.900500 2.423016 2.422421 4.543409 1.399193 1.399184 0.000000 2.396048 2.583627 3.414569 6.425793 6.907428 1.028571 6.175970 2.077410 3.376615 4.737650 3.338936 2.581161 4.491321 3.962914 3.927575 4.287830 5.772994 5.130110 5.410132 6.821437 8.224171 7.073956 7.168995 8.648169 9.276548 8.412595 10.023634 10.569697 10.904802 0.000000 2.842047 4.195540 2.150779 5.915274 4.522223 2.731777 4.621792 2.186181 3.466073 3.408921 1.095669 3.442749 2.148820 3.907458 4.842890 3.196947 5.593493 5.749644 4.446410 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9.420698 10.301117 7.208200 1.103336 10.154826 11.548943 7.996639 11.271094 12.532699 12.407078 7.178367 8.710907 6.198691 8.915878 6.553855 4.799474 5.599286 2.446352 3.809789 1.789351 0.000000 6.683175 7.377087 7.216301 9.905720 5.529955 7.667525 7.690629 7.357117 4.815745 7.365073 7.857676 6.890100 7.847283 6.914956 4.418769 4.275411 2.172101 3.170198 2.984615 9.125967 9.798370 6.768983 1.107018 9.418137 11.098556 7.527936 10.405362 11.938637 11.623505 7.649374 8.454527 6.785237 8.439869 6.843627 5.298525 5.075713 3.338539 3.048334 1.777925 1.782674 0.000000 7.671168 9.294541 6.959152 3.945853 3.443336 7.307134 2.678441 6.028009 7.332068 3.629943 5.025610 5.982883 3.703767 4.932469 8.546501 6.114155 7.705685 8.692623 6.344525 2.777802 2.184550 2.781978 8.304229 1.095692 3.448955 3.189482 2.176341 3.926113 3.440798 8.067234 5.490456 6.973420 3.064346 5.306241 9.473539 5.198556 9.729547 5.629490 7.781982 9.316411 8.509313 0.000000 10.191013 11.673924 9.848764 2.613986 6.025846 9.006651 4.057569 7.643236 10.068798 5.121302 6.929271 7.218511 5.664192 6.001179 11.161333 9.087820 10.491846 11.345244 9.322375 2.679011 2.169913 4.774606 11.021038 3.439482 1.095066 4.407473 3.924055 2.186682 3.447659 9.542968 7.557940 8.019545 5.342887 5.959489 11.963141 8.323633 12.288053 8.724123 10.291172 11.827990 11.534374 4.342241 0.000000 9.006375 10.506478 8.904775 3.531346 3.322086 8.233025 2.692289 6.828619 8.255972 4.066382 6.455062 6.028597 5.164672 4.627392 9.127650 7.078579 7.844182 8.929878 6.833821 2.672464 2.703436 2.209767 8.036145 3.280164 3.278057 1.100337 4.183558 4.170738 4.558325 8.632106 7.345898 6.664535 5.205723 4.217472 10.080824 6.568540 9.778096 6.042976 7.167546 8.833645 8.496360 3.554901 3.533678 0.000000 8.908487 10.467838 8.602558 4.645691 2.915324 8.511545 3.146365 7.159406 8.042670 4.483177 6.625195 6.559868 5.322834 5.255750 8.958861 6.719512 7.474194 8.690729 6.380398 3.480665 3.074442 2.171544 7.593583 2.801896 3.925328 1.103538 3.477612 4.421139 4.229411 9.019972 7.396838 7.279449 5.176820 5.052877 9.985176 6.153489 9.572829 5.434209 6.773960 8.515838 7.832764 2.789109 4.588378 1.784971 0.000000 8.720189 10.169213 8.739164 4.932384 2.580798 8.253748 3.342215 6.940177 7.630388 4.456967 6.762291 6.040009 5.618926 4.743940 8.329575 6.386779 6.672544 7.889931 5.816258 3.992914 4.172311 2.127232 6.611980 4.305362 4.977572 1.102448 5.180905 5.739160 5.828883 8.569624 7.692234 6.530120 5.815612 4.214834 9.346921 6.080222 8.656452 4.916339 5.667652 7.402366 7.002326 4.180342 5.324502 1.800867 1.779352 0.000000 9.929782 11.548599 9.010382 5.760056 5.644748 9.683274 5.045661 8.452771 9.626903 6.103404 7.335681 8.478678 6.065054 7.411748 10.846048 8.375447 9.864095 10.934367 8.520779 4.720763 3.444146 4.979009 10.310130 2.174590 3.924497 4.758493 1.095161 3.444806 2.180316 10.496966 7.617807 9.474587 5.233149 7.712888 11.789824 7.446845 11.957694 7.703869 9.752214 11.361836 10.343968 2.503468 5.018882 4.952553 3.902319 5.666040 0.000000 12.006812 13.561504 11.415561 4.961863 7.508135 11.047049 5.905873 9.694110 11.862113 7.109273 8.775402 9.410028 7.448808 8.177163 13.022193 10.754868 12.173801 13.153493 10.929992 4.676756 3.444008 6.315477 12.605051 3.925824 2.173718 5.640293 3.444117 1.095137 2.181034 11.692925 9.247729 10.286206 6.846184 8.186642 13.887240 9.901133 14.128520 10.193089 11.852070 13.501294 12.949587 5.021205 2.522719 4.928098 5.328111 6.545199 4.349366 0.000000 11.890181 13.500970 11.056948 6.144920 7.353907 11.323522 6.270905 10.018726 11.670783 7.481984 8.933080 9.916432 7.599354 8.731758 12.881934 10.455400 11.902697 12.972272 10.591886 5.421428 3.926672 6.389916 12.295279 3.440216 3.439280 5.778690 2.179567 2.181430 1.095553 12.088840 9.265999 10.882217 6.797913 8.884530 13.806454 9.539230 13.980081 9.767745 11.617101 13.294373 12.431190 4.344582 4.355006 5.503748 5.045056 6.684823 2.510922 2.511949 0.000000 0.2913640 0.0796031 0.0702417 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= 313 313 314 314 314 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 19149 LenP2D= 57850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 315 315 315 315 316 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1656.01913149314 -1655.77118855925 0.247942933882 -1656.58096150828 -0.809772949026 -1656.64781846754 -0.066856959263 -1656.84398273389 -0.196164266350 -1656.86407728668 -0.020094552789 -1656.86723484940 -0.003157562716 -1656.86772475540 -0.000489906005 -1656.86777549946 -0.000050744052 -1656.86778022694 -0.000004727483 -1656.86757076319 0.000209463752 -1656.86758075972 -0.000009996530 -1656.86757585931 0.000004900407 -1656.86758165927 -0.000005799959 -1656.86758184991 -0.000000190643 -1656.86758185354 -0.000000003628 -1656.86758185374 -0.000000000203 -1656.86758185368 0.000000000058 -1656.86758185376 -0.000000000078 -1656.86758185 19 1.652122375506e+03 -9.423530676256e+03 3.342965539972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34972580e+00 2.01923489e+00 1.45687244e+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 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043561319 0.038455512 0.098887777 0.138859772 -0.111814269 0.024926273 -0.077923425 0.017465273 -0.168110513 0.009698793 -0.062579288 0.038061192 0.044427116 0.045092646 -0.031247656 -0.035097549 -0.017213507 0.028512941 0.001561064 -0.003967109 -0.003033625 0.010732529 -0.001262550 -0.000179472 0.017161510 0.058832647 0.021336739 -0.010223830 0.004264696 0.000198474 0.003715730 0.002865848 -0.010113448 0.006310620 -0.001890671 -0.001854163 -0.007555829 0.003760782 -0.002291145 -0.007954553 -0.000646854 0.006900808 0.009597161 -0.017677009 0.004212967 -0.015731305 -0.002155636 -0.011176674 0.002328019 0.004542088 0.003111169 -0.000162786 0.001681481 -0.000020624 -0.000363302 0.000482006 0.000245366 -0.009064227 0.058928444 -0.028131286 0.009353333 -0.002381180 0.004522693 -0.034970587 -0.041590009 0.022214271 0.003500513 0.012717274 0.004865183 0.006755982 0.002586264 -0.006489815 -0.001147818 -0.004737283 0.007699477 -0.014886539 0.012742359 0.008239632 -0.001199460 0.001359051 -0.011129680 -0.007221076 -0.001449827 0.008098259 -0.010932650 0.002043629 -0.004732134 0.008239227 0.004573186 -0.006707918 -0.000623740 -0.001777668 0.002585639 0.003802308 -0.002225260 0.004460880 -0.000182043 -0.001488310 0.000115747 0.001167201 0.001198865 -0.000954008 -0.001416446 -0.000532363 -0.001476186 0.001572052 -0.000338058 -0.000025639 0.003493071 0.000759917 0.002337817 -0.002293265 0.003113407 -0.000876213 -0.002964992 0.001675287 0.001135314 0.002849404 -0.001869572 0.001573125 0.000055368 0.002624429 -0.002624123 0.002456611 0.000495681 -0.001180001 0.001345445 -0.000615431 0.002276421 -0.000132545 -0.003740468 0.001529139 -0.000128332 -0.000696555 -0.000746170 0.003835096 -0.000623320 -0.002367420 -0.000595280 0.000485318 -0.003638489 -0.003094940 -0.000028802 0.002374524 -0.003390084 0.000554909 -0.001315422 0.168110513 0.027124159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1656.95165740113 -1656.95166596634 -0.000008565212 -1656.95166526762 0.000000698719 -1656.95166600450 -0.000000736882 -1656.95166604284 -0.000000038342 -1656.95166604818 -0.000000005334 -1656.95166604898 -0.000000000808 -1656.95166604915 -0.000000000161 -1656.95166604909 0.000000000055 -1656.95166605 9 1.649728086583e+03 -9.488604962656e+03 3.377214398371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.24725 0.51464 0.24670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.944172 -0.528294 -0.508971 -0.177659 -0.228575 -0.490879 -0.347351 0.291467 -0.114070 0.535448 -0.309469 -0.343822 -0.355128 -0.317584 -0.266370 -0.206878 0.446124 -0.385478 -0.347526 0.032279 0.329303 0.173020 -0.800638 -0.358194 -0.358722 -0.748868 -0.236825 -0.221902 -0.221093 0.277859 0.286995 0.230869 0.242330 0.241475 0.289908 0.297971 0.243905 0.272546 0.236895 0.225135 0.242638 0.267700 0.273197 0.251275 0.266673 0.258446 0.239876 0.238137 0.238653 0.00000 -2.37859227e+00 2.59438151e+00 1.66064208e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0458 6.5943 4.2209 9.8920 -154.5559 -183.4474 -181.0518 10.7689 29.5354 -3.6108 18.4625 -10.4290 -8.0335 10.7689 29.5354 -3.6108 -391.8049 89.8603 98.0962 -17.3730 143.6321 109.8540 -90.0723 34.4536 37.5507 -27.2237 -13966.8305 -3366.8493 -1676.4993 429.9569 1179.3048 45.4242 -276.3083 629.0478 -356.8620 -3239.8523 -2928.1171 -843.9015 -323.8784 316.7473 -33.2861 0 -1656.951666 8.138E-9 9.181E-6 13.7264226,-7.753725,-5.9726976,8.0064409,21.9588562,-2.6845511 C01 [X(C22H20N2O4S1)] -2.3785923 2.5943815 1.6606421 @ -0.000052670 -0.000003232 -0.000027636 0.000014674 -0.000005266 -0.000001029 0.000024883 -0.000006213 0.000029279 -0.000000615 -0.000004384 0.000002853 0.000018621 0.000014553 0.000000084 -0.000007911 0.000016498 -0.000011223 -0.000001884 -0.000011376 0.000008285 0.000014559 0.000000156 -0.000021363 0.000011840 0.000006983 0.000012432 0.000003722 -0.000003670 -0.000020291 -0.000001380 -0.000003937 0.000010886 -0.000008784 0.000003716 0.000010835 -0.000006984 -0.000001974 0.000001246 0.000007164 -0.000007406 0.000003914 -0.000003956 -0.000012203 -0.000017331 -0.000005649 0.000001442 0.000007959 0.000008141 -0.000008181 0.000003730 -0.000004245 0.000010340 0.000009559 -0.000007518 -0.000002979 -0.000006383 0.000001475 0.000021568 -0.000007760 0.000009920 0.000004672 -0.000000853 -0.000032446 -0.000013643 0.000008127 -0.000001259 -0.000006818 0.000000769 -0.000004524 0.000003230 0.000004911 -0.000006281 -0.000001736 -0.000000387 0.000008097 -0.000005046 -0.000009494 -0.000001406 0.000001891 0.000003536 0.000003702 0.000000574 0.000004791 0.000002415 0.000002176 0.000001346 -0.000001771 0.000001673 -0.000010402 -0.000001087 0.000002260 -0.000005357 0.000000439 -0.000001906 -0.000006086 0.000003195 0.000001848 -0.000000049 0.000000267 -0.000000102 -0.000001008 -0.000001009 -0.000001003 -0.000000851 0.000004441 0.000003271 -0.000001521 0.000000061 -0.000003607 -0.000002411 0.000002417 0.000002305 0.000001395 0.000002848 -0.000002180 0.000000827 0.000001319 -0.000000589 0.000001223 0.000001421 -0.000000231 0.000003023 -0.000002403 -0.000000997 -0.000002633 0.000002454 0.000000905 -0.000000491 0.000001002 -0.000000759 0.000003877 0.000003734 0.000001152 0.000006687 0.000001250 -0.000000264 0.000005780 -0.000001157 0.000003626 0.000003552 0.000000741 0.000001787 0.000000485 0.000000139 0.000003078 0.000003170 388.3113999999997 AuxInfo=1/0/N:23,26,29,27,28,24,25,18,19,11,12,13,14,15,16,17,22,21,8,10,9,20,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:49SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s7;s8;s8;s10s11;s10s12;s9;s9;;s15s17;s16s17;s4s7;s20;s5s7;s17;s21;s21;s22;s24;s25;s27s28;s6;s11;s12;s13;s14;s15;s16;s18;s19;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292093 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.3113999999997 0 1 AuxInfo=1/0/N:23,26,29,27,28,24,25,18,19,11,12,13,14,15,16,17,22,21,8,10,9,20,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:49SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s7;s8;s8;s10s11;s10s12;s9;s9;;s15s17;s16s17;s4s7;s20;s5s7;s17;s21;s21;s22;s24;s25;s27s28;s6;s11;s12;s13;s14;s15;s16;s18;s19;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10705.inp" -scrdir="/scratch/" chk=000292093-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 000292093 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000042 0.080590 0.024688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.780498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2804.7107800551 338 788 338 107 107 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3113999999997 AuxInfo=1/0/N:23,26,29,27,28,24,25,18,19,11,12,13,14,15,16,17,22,21,8,10,9,20,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:49SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s7;s8;s8;s10s11;s10s12;s9;s9;;s15s17;s16s17;s4s7;s20;s5s7;s17;s21;s21;s22;s24;s25;s27s28;s6;s11;s12;s13;s14;s15;s16;s18;s19;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625076 0.000000 1.622267 2.854935 0.000000 7.783119 9.195955 7.626673 0.000000 6.229090 7.720045 6.193340 4.647576 0.000000 2.005037 2.890153 2.881852 6.456251 6.009301 0.000000 6.528112 8.057304 6.360955 2.348280 2.334516 5.693438 0.000000 2.842973 4.107143 3.311622 5.110536 4.785857 1.421530 4.280070 0.000000 1.890446 2.856968 2.857097 7.776091 5.186068 3.101783 6.103841 3.334615 0.000000 5.202863 6.692435 5.165622 2.842878 2.754911 4.241711 1.458131 2.824787 4.970861 0.000000 3.406936 4.852953 3.158305 4.554699 4.594403 2.434342 3.768748 1.424386 4.028366 2.443249 0.000000 3.804716 4.965807 4.498200 4.693996 4.151276 2.500845 3.771578 1.425368 3.652970 2.437038 2.460805 0.000000 4.583347 6.114803 4.213673 3.440915 3.662372 3.725009 2.478662 2.450269 4.784991 1.414603 1.406089 2.827252 0.000000 4.900955 6.217130 5.305612 3.606135 3.119047 3.772436 2.489709 2.455226 4.500022 1.412614 2.834605 1.405563 2.453823 0.000000 2.832331 3.081837 4.050635 8.852063 6.051634 3.986388 7.172560 4.403548 1.404664 6.078942 5.307787 4.477067 6.065555 5.380849 0.000000 2.848431 4.144348 3.223721 6.974865 3.894466 3.688838 5.057845 3.358852 1.406749 4.133763 3.729085 3.472526 4.086151 3.885556 2.475428 0.000000 4.690673 5.427330 5.452121 8.525720 4.711223 5.539600 6.482677 5.324160 2.801010 5.823630 5.996683 4.920609 6.210554 5.214959 2.469814 2.465180 0.000000 4.146695 4.489840 5.205728 9.183567 5.834286 5.140870 7.324230 5.288312 2.409615 6.436069 6.161061 5.043336 6.670886 5.686542 1.412857 2.834108 1.420953 0.000000 4.158040 5.268844 4.605320 7.395569 3.570493 4.905269 5.283168 4.451863 2.413692 4.650570 4.873980 4.166871 4.952180 4.295030 2.840583 1.411234 1.420991 2.446895 0.000000 7.594783 9.105650 7.323576 1.259618 3.684496 6.552162 1.449398 5.149247 7.393587 2.477661 4.477986 4.741962 3.154266 3.512000 8.501713 6.416240 7.923993 8.726849 6.722404 0.000000 8.649564 10.217188 8.165967 2.416739 4.290418 7.789206 2.520578 6.407529 8.422281 3.733953 5.547465 6.120015 4.161453 4.894423 9.579397 7.326800 8.827765 9.747698 7.562264 1.497402 0.000000 6.925744 8.451984 6.809349 3.598784 1.262808 6.402691 1.429561 5.050386 6.124365 2.466045 4.693331 4.392485 3.509738 3.115466 7.065999 4.904209 5.901144 6.953755 4.758608 2.561252 3.128201 0.000000 6.208077 6.895779 6.922409 9.272628 5.121392 6.979676 7.157266 6.655865 4.318350 6.747068 7.296746 6.062349 7.324949 6.132777 3.859812 3.852190 1.517410 2.555321 2.549530 8.592316 9.398276 6.322143 0.000000 8.559071 10.172728 7.882011 3.643006 4.144317 8.011069 2.982501 6.684878 8.272903 4.127965 5.687656 6.559133 4.312772 5.412594 9.475364 7.081383 8.622081 9.614443 7.290676 2.550620 1.420157 3.220609 9.170309 0.000000 9.944450 11.485282 9.472908 2.900569 5.577793 8.946440 3.773621 7.572061 9.775347 4.953373 6.733959 7.240056 5.393509 6.004411 10.915188 8.710340 10.159106 11.077755 8.927590 2.504369 1.420107 4.356516 10.676390 2.455631 0.000000 8.439261 9.953964 8.310809 4.067235 2.430586 7.889058 2.540353 6.521121 7.555028 3.842745 6.154576 5.765819 4.900889 4.417270 8.412488 6.302808 6.990496 8.147977 5.961903 3.022457 3.084015 1.523911 7.143419 3.235344 3.971780 0.000000 9.779470 11.398773 8.975080 4.815226 5.337334 9.322020 4.383018 8.028455 9.506811 5.532450 6.957977 7.960027 5.619687 6.822944 10.720625 8.284065 9.785773 10.829271 8.451153 3.836359 2.452416 4.473554 10.257185 1.411141 2.829489 4.188176 0.000000 11.012662 12.584574 10.401730 4.283104 6.505590 10.138483 4.951780 8.781659 10.836876 6.171388 7.838837 8.528354 6.487853 7.298569 12.008358 9.709694 11.156832 12.141425 9.891919 3.804883 2.451697 5.342120 11.614443 2.830691 1.408891 4.768811 2.452083 0.000000 10.940908 12.547658 10.180801 5.074688 6.405200 10.308882 5.198448 8.984583 10.718892 6.414810 7.938471 8.845787 6.585386 7.652030 11.922536 9.523253 10.990401 12.030750 9.682056 4.326125 2.831118 5.391512 11.425405 2.448310 2.447314 4.861022 1.414770 1.416427 0.000000 2.440297 2.855463 3.686806 6.950797 6.430534 1.039208 6.226886 2.071802 3.250338 4.788424 3.336040 2.634068 4.516660 4.030149 3.786522 4.035535 5.479186 4.909522 5.088159 7.116160 8.435417 6.865020 6.870481 8.746410 9.560494 8.310043 10.094398 10.807943 11.050663 0.000000 3.322087 4.676961 2.691624 5.301653 5.470620 2.628158 4.658165 2.173118 4.350502 3.442343 1.092844 3.444298 2.183190 3.927233 5.664014 4.214346 6.605958 6.660450 5.490016 5.239573 6.156467 5.587666 7.974704 6.170359 7.310831 7.032338 7.331130 8.317902 8.329227 3.646688 0.000000 4.018013 4.889940 5.038665 5.513269 4.789410 2.753301 4.655292 2.187732 3.715116 3.431662 3.454636 1.096841 3.923951 2.172060 4.205535 3.797507 4.769860 4.706437 4.326647 5.631258 7.044164 5.125205 5.854432 7.536618 8.115915 6.410956 8.943784 9.434766 9.804337 2.450294 4.348299 0.000000 5.280697 6.833613 4.598589 3.485720 4.017272 4.602289 2.692541 3.444904 5.558674 2.177792 2.173062 3.922489 1.095293 3.443272 6.897537 4.771595 6.954659 7.493288 5.615925 3.055003 3.706752 3.717627 8.024943 3.654667 4.926228 4.961355 4.844863 5.867112 5.835213 5.474320 2.522831 5.019154 0.000000 5.761595 6.993544 6.286367 3.770856 3.098716 4.669219 2.709689 3.450144 5.117779 2.174387 3.928705 2.175334 3.442129 1.094164 5.803388 4.462413 5.310986 5.881598 4.555958 3.681737 5.048418 3.031179 5.997807 5.681330 6.049488 4.078201 7.068128 7.362558 7.805221 4.754217 5.021362 2.507810 4.341699 0.000000 2.933186 2.574745 4.318045 9.567622 7.075386 4.107025 8.040730 4.832557 2.175106 6.855118 5.826151 5.026287 6.752114 6.098417 1.095069 3.458683 3.471277 2.198659 3.935399 9.316763 10.447134 8.040081 4.752294 10.389698 11.762760 9.410943 11.649572 12.886105 12.836860 3.748413 6.070630 4.638849 7.601692 6.549288 0.000000 2.977393 4.500762 2.859809 6.271233 3.503244 3.600965 4.377775 3.029800 2.186164 3.476365 2.991610 3.357187 3.212189 3.584032 3.463804 1.093415 3.457597 3.927440 2.182333 5.665780 6.493557 4.368830 4.730350 6.182846 7.890574 5.821047 7.365778 8.845475 8.618099 4.193699 3.433977 3.977590 3.772085 4.321744 4.355984 0.000000 5.001975 5.061779 6.152234 10.127763 6.759215 5.978986 8.299529 6.228100 3.405210 7.430747 7.184501 5.916110 7.721093 6.587986 2.169716 3.930141 2.180898 1.096088 3.440827 9.700245 10.742222 7.881882 2.760578 10.637156 12.051953 9.004637 11.850360 13.128891 13.038747 5.612658 7.680484 5.435335 8.567914 6.684632 2.527370 5.023426 0.000000 5.007681 6.248068 5.226043 7.025451 2.771125 5.591023 4.776016 4.899204 3.403409 4.438524 5.107096 4.506852 4.879259 4.284812 3.935403 2.161019 2.189713 3.445765 1.095399 6.215001 6.910757 4.021730 2.766641 6.560605 8.264740 5.097546 7.659779 9.154552 8.888972 5.862641 5.783300 4.805319 5.420309 4.439751 5.030081 2.493690 4.354972 0.000000 6.687330 7.532634 7.341317 8.687212 4.481444 7.207724 6.576658 6.679678 4.833748 6.347999 7.262983 5.916411 7.100347 5.752380 4.578948 4.138269 2.177051 3.382660 2.763071 7.977718 8.744957 5.624187 1.104420 8.572463 9.965998 6.292210 9.645464 10.892931 10.748981 7.127583 8.042483 5.755747 7.782281 5.465739 5.527733 4.866082 3.683235 2.614089 0.000000 6.695501 7.167181 7.590022 10.019566 6.052590 7.433324 8.001226 7.234548 4.840910 7.530442 8.024833 6.580166 8.146335 6.762685 4.087213 4.636691 2.182228 2.683547 3.457201 9.420698 10.301118 7.208200 1.103336 10.154826 11.548943 7.996639 11.271094 12.532699 12.407079 7.178367 8.710908 6.198692 8.915878 6.553856 4.799474 5.599286 2.446352 3.809790 1.789351 0.000000 6.683175 7.377088 7.216300 9.905720 5.529956 7.667525 7.690629 7.357117 4.815746 7.365073 7.857676 6.890100 7.847283 6.914956 4.418770 4.275412 2.172101 3.170198 2.984616 9.125967 9.798370 6.768983 1.107018 9.418137 11.098556 7.527936 10.405362 11.938637 11.623505 7.649375 8.454528 6.785237 8.439869 6.843627 5.298525 5.075713 3.338539 3.048334 1.777925 1.782675 0.000000 7.671168 9.294541 6.959151 3.945853 3.443336 7.307134 2.678440 6.028009 7.332068 3.629942 5.025610 5.982883 3.703766 4.932469 8.546500 6.114155 7.705685 8.692623 6.344525 2.777802 2.184550 2.781977 8.304229 1.095692 3.448955 3.189482 2.176342 3.926113 3.440798 8.067233 5.490456 6.973420 3.064346 5.306240 9.473539 5.198556 9.729546 5.629489 7.781982 9.316412 8.509313 0.000000 10.191013 11.673924 9.848763 2.613986 6.025846 9.006651 4.057569 7.643236 10.068798 5.121301 6.929271 7.218511 5.664192 6.001179 11.161333 9.087820 10.491846 11.345244 9.322374 2.679011 2.169913 4.774606 11.021038 3.439482 1.095066 4.407472 3.924055 2.186682 3.447659 9.542969 7.557941 8.019544 5.342887 5.959489 11.963140 8.323633 12.288053 8.724123 10.291171 11.827990 11.534373 4.342241 0.000000 9.006375 10.506478 8.904774 3.531345 3.322085 8.233025 2.692288 6.828619 8.255972 4.066381 6.455062 6.028597 5.164671 4.627391 9.127650 7.078579 7.844181 8.929878 6.833820 2.672464 2.703435 2.209767 8.036145 3.280164 3.278057 1.100337 4.183559 4.170738 4.558325 8.632106 7.345898 6.664535 5.205723 4.217472 10.080823 6.568539 9.778095 6.042975 7.167546 8.833645 8.496360 3.554900 3.533678 0.000000 8.908487 10.467838 8.602557 4.645691 2.915324 8.511545 3.146364 7.159406 8.042670 4.483176 6.625195 6.559867 5.322834 5.255750 8.958861 6.719512 7.474194 8.690729 6.380397 3.480665 3.074441 2.171543 7.593583 2.801895 3.925328 1.103538 3.477612 4.421138 4.229411 9.019972 7.396838 7.279449 5.176820 5.052877 9.985176 6.153489 9.572829 5.434209 6.773960 8.515839 7.832763 2.789109 4.588378 1.784971 0.000000 8.720189 10.169214 8.739163 4.932384 2.580798 8.253749 3.342215 6.940177 7.630388 4.456967 6.762292 6.040009 5.618925 4.743940 8.329575 6.386779 6.672544 7.889931 5.816258 3.992914 4.172310 2.127231 6.611980 4.305361 4.977572 1.102448 5.180905 5.739159 5.828883 8.569624 7.692235 6.530120 5.815612 4.214834 9.346921 6.080221 8.656452 4.916339 5.667652 7.402367 7.002325 4.180342 5.324502 1.800867 1.779352 0.000000 9.929782 11.548599 9.010382 5.760055 5.644748 9.683274 5.045660 8.452771 9.626904 6.103404 7.335681 8.478678 6.065053 7.411748 10.846048 8.375447 9.864095 10.934367 8.520778 4.720762 3.444146 4.979008 10.310130 2.174590 3.924497 4.758493 1.095161 3.444806 2.180316 10.496966 7.617807 9.474586 5.233149 7.712888 11.789823 7.446845 11.957694 7.703868 9.752214 11.361836 10.343968 2.503468 5.018882 4.952553 3.902319 5.666040 0.000000 12.006812 13.561504 11.415560 4.961862 7.508134 11.047049 5.905873 9.694109 11.862113 7.109272 8.775403 9.410029 7.448807 8.177163 13.022192 10.754867 12.173801 13.153493 10.929992 4.676756 3.444007 6.315477 12.605051 3.925824 2.173719 5.640293 3.444117 1.095137 2.181033 11.692925 9.247728 10.286206 6.846185 8.186642 13.887240 9.901133 14.128520 10.193088 11.852070 13.501294 12.949587 5.021205 2.522719 4.928099 5.328111 6.545199 4.349366 0.000000 11.890181 13.500970 11.056948 6.144920 7.353907 11.323522 6.270905 10.018726 11.670784 7.481983 8.933080 9.916432 7.599354 8.731758 12.881933 10.455400 11.902697 12.972272 10.591885 5.421427 3.926671 6.389916 12.295279 3.440217 3.439280 5.778689 2.179567 2.181430 1.095553 12.088840 9.265999 10.882216 6.797913 8.884530 13.806453 9.539230 13.980080 9.767745 11.617101 13.294373 12.431189 4.344582 4.355007 5.503748 5.045056 6.684823 2.510922 2.511949 0.000000 C22H20N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3113999999997 AuxInfo=1/0/N:23,26,29,27,28,24,25,18,19,11,12,13,14,15,16,17,22,21,8,10,9,20,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1,28.1/rA:49SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s1;s7;s8;s8;s10s11;s10s12;s9;s9;;s15s17;s16s17;s4s7;s20;s5s7;s17;s21;s21;s22;s24;s25;s27s28;s6;s11;s12;s13;s14;s15;s16;s18;s19;s23;s23;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2913640 0.0796031 0.0702417 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= 23871 NPrTT= 121946 LenC2= 19149 LenP2D= 57850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.78D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 313 314 314 315 315 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1656.04716044364 -1655.05002522851 0.997135215123 -1654.69134527434 0.358679954176 -1654.64089450091 0.050450773425 -1656.55120688714 -1.910312386223 -1656.81784517483 -0.266638287691 -1656.93955781224 -0.121712637415 -1656.94340108965 -0.003843277404 -1656.94925215065 -0.005851061001 -1656.95142848093 -0.002176330280 -1656.95157422952 -0.000145748589 -1656.95158619600 -0.000011966487 -1656.95161506150 -0.000028865500 -1656.95161118348 0.000003878021 -1656.95161494494 -0.000003761454 -1656.95162464299 -0.000009698058 -1656.95162789895 -0.000003255953 -1656.95162812660 -0.000000227648 -1656.95162815935 -0.000000032758 -1656.95162816161 -0.000000002254 -1656.95162816194 -0.000000000329 -1656.95162816184 0.000000000093 -1656.95162816182 0.000000000024 -1656.95162816 23 1.649728385227e+03 -9.488605385731e+03 3.377214592287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.19D+03 2.16D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 5.28D+02 5.18D+00. 147 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.68D+00 1.30D-01. 147 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.33D-03 3.04D-03. 123 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 2.78D-07 2.52D-05. 18 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 2.88D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 5.33D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 732 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.296 3.710 268.733 14.011 -0.308 221.238 832.983 28.430 530.721 30.229 8.306 531.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10394.600S 2018-04-10T16:17:10.000+02:00 -88.29043 -18.77386 -18.76923 -18.76836 -18.76600 -14.06704 -14.03457 -10.03610 -10.03435 -9.96591 -9.95977 -9.95890 -9.94761 -9.93945 -9.93819 -9.93801 -9.93563 -9.93508 -9.93432 -9.93416 -9.93181 -9.92760 -9.92688 -9.92636 -9.92582 -9.92060 -9.91965 -9.91926 -9.90506 -7.88207 -5.90230 -5.89989 -5.89904 -0.98969 -0.97285 -0.97192 -0.88364 -0.87726 -0.84929 -0.80767 -0.80557 -0.77868 -0.73037 -0.72063 -0.70499 -0.70066 -0.69868 -0.69746 -0.67132 -0.65670 -0.61844 -0.60669 -0.58388 -0.57508 -0.57306 -0.57163 -0.55857 -0.53644 -0.51902 -0.50014 -0.48561 -0.47864 -0.45924 -0.45210 -0.44824 -0.44077 -0.43558 -0.42899 -0.42339 -0.41840 -0.41200 -0.41095 -0.40290 -0.40131 -0.39781 -0.39595 -0.39364 -0.39101 -0.38739 -0.38660 -0.37683 -0.36879 -0.35980 -0.35391 -0.35114 -0.34356 -0.33992 -0.33853 -0.33660 -0.33355 -0.32714 -0.32520 -0.31885 -0.28317 -0.26159 -0.25828 -0.25661 -0.25399 -0.25168 -0.24824 -0.24708 -0.24338 -0.24156 -0.23859 -0.23419 -0.22412 -0.20516 -0.11822 -0.11341 -0.07522 -0.06927 -0.06206 -0.05869 -0.05362 -0.04286 -0.02658 -0.01597 0.00283 0.02272 0.05705 0.06394 0.06903 0.07251 0.07666 0.08280 0.08620 0.08929 0.10185 0.10566 0.10782 0.11582 0.12220 0.12314 0.12610 0.12865 0.13116 0.13769 0.13902 0.14568 0.14856 0.15208 0.15435 0.15852 0.16399 0.16918 0.17069 0.17757 0.18403 0.18848 0.19783 0.20276 0.20766 0.20939 0.22003 0.22820 0.23116 0.23948 0.24372 0.24868 0.25103 0.25499 0.25843 0.26343 0.26401 0.27232 0.27292 0.28929 0.29203 0.29829 0.30454 0.30937 0.31506 0.31903 0.32377 0.32638 0.33003 0.33079 0.33485 0.34017 0.34411 0.34766 0.35011 0.35347 0.35507 0.36079 0.36988 0.37150 0.37172 0.37755 0.37994 0.38411 0.38554 0.38943 0.39459 0.39697 0.40054 0.40363 0.40828 0.41007 0.41065 0.42076 0.42460 0.43207 0.43609 0.44211 0.45084 0.45897 0.46510 0.47552 0.47792 0.48502 0.48955 0.49418 0.49995 0.50536 0.51547 0.52003 0.52733 0.53251 0.55682 0.56936 0.57991 0.58657 0.58987 0.59831 0.59916 0.60458 0.60974 0.61407 0.62515 0.63096 0.63831 0.64980 0.65754 0.65990 0.67539 0.68104 0.69230 0.70016 0.70460 0.71456 0.72532 0.73593 0.74007 0.74450 0.76711 0.77128 0.77510 0.79095 0.80834 0.81638 0.83637 0.84629 0.85296 0.85871 0.87761 0.87977 0.88396 0.89068 0.90112 0.90356 0.90918 0.92605 0.93851 0.94243 0.96123 0.96444 0.97456 0.98070 0.98988 0.99284 1.00935 1.02002 1.02879 1.04107 1.05207 1.05982 1.06481 1.06814 1.09097 1.10259 1.10862 1.12518 1.12805 1.14397 1.17618 1.18443 1.20470 1.20762 1.23653 1.25117 1.26193 1.28535 1.33118 1.33490 1.37654 1.40542 1.45097 1.47018 1.47035 1.48569 1.51576 1.57846 1.68318 1.70684 5.08130 5.09637 5.13307 7.40925 22.26258 22.28552 22.33900 22.40438 22.47595 22.51842 22.52781 22.53019 22.55743 22.55790 22.57653 22.59416 22.60732 22.61584 22.63153 22.64234 22.65846 22.69020 22.70271 22.74665 22.76282 22.77173 31.49565 31.54152 41.43076 41.44334 41.53551 41.54112 191.65179 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.944254 -0.528341 -0.509009 -0.177747 -0.228602 -0.490961 -0.347433 0.291765 -0.113970 0.535677 -0.309605 -0.343896 -0.355290 -0.317626 -0.266544 -0.206834 0.446086 -0.385427 -0.347647 0.032425 0.329369 0.172953 -0.800651 -0.358408 -0.358636 -0.748740 -0.236833 -0.221850 -0.221124 0.277871 0.286969 0.230894 0.242399 0.241441 0.289963 0.297974 0.243893 0.272621 0.236903 0.225141 0.242650 0.267726 0.273173 0.251238 0.266672 0.258434 0.239900 0.238117 0.238666 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 23 24 25 26 27 28 29 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C 0.944254 -0.528341 -0.509009 -0.177747 -0.228602 -0.213091 -0.347433 0.291765 -0.113970 0.535677 -0.022637 -0.113002 -0.112891 -0.076186 0.023419 0.091140 0.446086 -0.141534 -0.075027 0.032425 0.329369 0.172953 -0.095956 -0.090682 -0.085463 0.027605 0.003067 0.016267 0.017543 0.00000 2.46073201e+00 2.95176870e+00 -6.15845523e-01 4.33296476e+02 3.70997727e+00 2.68732548e+02 1.40110852e+01 -3.08040367e-01 2.21237693e+02 -9.2962 -5.7965 -2.9533 -0.0017 -0.0015 -0.0009 4.9725 21.1025 22.8648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.7674 21.0518 22.8276 29.5272 41.3932 50.6552 53.8454 63.6822 74.8452 84.0384 89.1991 102.9012 114.9738 121.2654 127.1042 142.8468 162.0047 181.5713 207.3127 208.3570 220.6601 239.3657 268.9614 286.8565 303.8365 327.4984 368.9598 383.0691 385.3634 396.7078 403.7128 407.7603 409.9210 415.5737 437.6693 444.7174 453.3408 501.0955 504.5004 540.9128 558.3493 579.5240 604.4554 613.4018 619.9001 621.2793 639.8550 670.7033 695.0589 703.2105 710.5702 731.8562 775.9224 786.1613 804.1336 813.7998 820.4897 823.7982 827.7619 847.0087 849.7721 862.2894 865.9992 934.4955 950.8713 952.9760 957.9308 963.3098 968.1689 980.5571 989.4108 990.5918 993.5929 993.8790 1002.0857 1008.6471 1012.4322 1025.1119 1036.0712 1045.9713 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