Gaussian 09 GINC-KIMIK2022 CBGUSER 000248315 EM64L-G09RevD.01 27-Jan-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 374.3046999999997 0 1 AuxInfo=1/0/N:28,21,19,20,17,18,14,15,13,16,26,27,23,24,8,25,11,22,10,9,12,7,6,4,5,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:47SOOO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s2;s7;s6s8;s9;s7;s2s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s1;s22;s22;;s23s25;s24s25;s25;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26827.inp" -scrdir="/scratch/" chk=000248315.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 000248315 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 25 26 27 28 28 28 3 4 5 22 7 12 6 9 8 11 29 9 30 31 10 12 13 14 15 16 17 32 19 33 20 34 18 35 18 36 37 21 38 21 39 40 23 24 26 41 27 42 26 27 28 43 44 45 46 47 1.7521 1.4349 1.435 1.7174 1.4711 1.3736 1.3825 1.3054 1.5294 1.5094 1.1155 1.5078 1.1126 1.1131 1.4718 1.4115 1.4068 1.4028 1.4009 1.4068 1.3938 1.0946 1.3971 1.0886 1.3979 1.0919 1.3915 1.0872 1.4035 1.0879 1.0907 1.3993 1.0888 1.3982 1.089 1.0886 1.4006 1.4006 1.3939 1.0968 1.394 1.0967 1.4067 1.4065 1.491 1.0886 1.0887 1.0993 1.0992 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 7 1 3 2 2 2 8 8 11 7 7 7 9 9 30 6 6 8 9 9 12 7 7 14 2 2 10 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 23 22 22 26 22 22 27 26 26 27 23 23 25 24 24 25 25 25 25 45 45 46 1 1 1 1 1 1 2 3 6 7 7 7 7 7 7 8 8 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 4 5 22 5 22 22 12 6 9 8 11 29 11 29 29 9 30 31 30 31 31 8 10 10 12 13 13 14 15 15 10 16 16 17 32 32 19 33 33 20 34 34 18 35 35 18 36 36 17 37 37 21 38 38 21 39 39 20 40 40 23 24 24 26 41 41 27 42 42 27 28 28 25 43 43 25 44 44 45 46 47 46 47 47 108.0321 107.7221 94.1406 121.8944 110.7212 110.637 116.9182 106.2647 114.4427 111.145 104.6162 104.8534 112.0476 111.5153 112.2183 110.6093 110.3048 110.7585 110.957 108.9216 105.1564 125.7081 119.1288 115.1561 119.0575 122.9425 117.9805 119.1513 120.7786 120.0678 123.8891 114.1074 121.9947 120.5381 119.2581 120.2035 119.7733 120.3898 119.8369 119.8881 119.5029 120.6031 118.463 119.5559 121.9804 120.3605 119.8484 119.791 120.6538 119.6545 119.6912 120.19 119.8532 119.9564 120.1114 119.8247 120.0638 119.968 119.9864 120.0454 120.0818 120.0964 119.8205 120.2354 119.99 119.7731 120.2283 120.0185 119.7518 119.5378 120.2342 120.2224 120.0856 119.8733 120.0408 120.0914 119.8622 120.0461 112.6143 112.6429 110.6213 106.8932 106.8523 106.8604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 4 5 22 3 3 4 4 5 5 12 12 12 7 7 1 3 3 2 2 2 11 11 11 29 29 29 2 2 8 8 29 29 7 7 30 30 31 31 6 6 8 8 9 9 13 13 9 9 12 12 7 7 15 15 7 7 14 14 2 2 10 10 10 10 32 32 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 38 38 15 15 39 39 1 1 24 24 1 1 23 23 22 22 41 41 22 22 42 42 27 27 28 28 26 26 28 28 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 22 22 22 22 22 22 7 7 7 12 12 6 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28 6 6 6 23 24 23 24 23 24 8 11 29 10 16 9 8 10 9 30 31 9 30 31 9 30 31 14 15 14 15 14 15 6 10 6 10 6 10 12 13 12 13 2 16 2 16 17 32 17 32 19 33 19 33 20 34 20 34 18 35 18 35 18 36 18 36 21 38 21 38 21 39 21 39 17 37 17 37 16 37 16 37 20 40 20 40 19 40 19 40 26 41 26 41 27 42 27 42 25 43 25 43 25 44 25 44 23 43 23 43 24 44 24 44 45 46 47 45 46 47 64.6721 -68.7494 178.0402 91.4142 -88.9947 -157.5341 22.0569 -19.2805 160.3106 42.2282 163.346 -78.3952 -13.7819 167.2788 179.8256 0.2021 179.1889 -55.4034 -178.5365 65.4631 -172.0538 64.813 -51.1874 61.2063 -61.9269 -177.9273 149.3688 -31.1689 -90.1123 89.35 36.247 -144.2908 -139.6622 41.3156 -16.9079 164.0699 98.386 -80.6362 167.3609 -14.2784 -13.548 164.8127 -1.5613 177.297 179.9965 -1.1452 -177.6463 2.133 0.7311 -179.4897 179.1205 -0.9484 -0.3457 179.5854 -179.3883 1.491 0.0691 -179.0517 179.6742 -0.6274 0.7124 -179.5892 0.0884 -179.9805 -179.6888 0.2424 0.3163 -179.8999 -179.6152 0.1686 0.2382 -179.7034 179.3491 -0.5925 0.1464 179.9127 -179.5443 0.222 -0.5431 179.6907 179.5257 -0.2405 -0.0103 179.8197 -179.7939 0.0361 -0.2681 179.902 179.6734 -0.1565 179.8755 0.3277 0.2833 -179.2645 -179.8817 -0.3207 -0.2895 179.2714 -0.0222 -179.8214 179.5266 -0.2726 0.0347 179.8648 -179.5274 0.3027 -0.2319 179.5671 -179.3737 0.4252 0.2256 -179.6042 179.3676 -0.4622 -150.652 -29.6651 89.8562 30.212 151.1989 -89.2798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 17505 LenP2D= 52548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.10D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00348 0.00609 0.00844 0.00920 0.01390 0.01498 0.01517 0.01557 0.01608 0.01687 0.01823 0.01854 0.01991 0.02021 0.02061 0.02071 0.02073 0.02082 0.02085 0.02092 0.02098 0.02100 0.02102 0.02107 0.02108 0.02111 0.02112 0.02113 0.02116 0.02120 0.02131 0.02136 0.02138 0.02150 0.04156 0.04523 0.05057 0.05478 0.06093 0.07159 0.07321 0.07940 0.08447 0.09094 0.10292 0.10870 0.13596 0.15430 0.15648 0.15993 0.15995 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16014 0.16071 0.16260 0.19327 0.19387 0.20411 0.21936 0.21998 0.22000 0.22004 0.22122 0.22479 0.22880 0.23606 0.24070 0.24522 0.24622 0.24966 0.24997 0.25000 0.25111 0.25785 0.27386 0.29140 0.30971 0.31243 0.32058 0.32309 0.32319 0.33306 0.33440 0.33708 0.33768 0.34004 0.34048 0.34065 0.34290 0.34332 0.34712 0.34746 0.34939 0.34962 0.34967 0.34973 0.34985 0.35050 0.35118 0.35699 0.36368 0.39360 0.41161 0.41383 0.41708 0.41768 0.41832 0.43048 0.43841 0.44871 0.44943 0.45227 0.45474 0.45819 0.45840 0.45936 0.46034 0.46329 0.46573 0.48556 0.49768 0.58990 0.67129 1.02902 RFO step: Lambda=-1.10958542D-07. 1 2 3 0.00222684 0.00000169 0.00000000 0.00000068 0.00000007 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D117 D118 D119 D120 3.73310 3.05478 3.05680 3.53638 2.81578 2.65948 2.71123 2.50069 2.92037 2.86559 2.09831 2.86904 2.08658 2.09417 2.78928 2.69680 2.68950 2.67593 2.67722 2.67056 2.65507 2.06809 2.67009 2.07397 2.66874 2.06886 2.66045 2.06762 2.68384 2.06868 2.07012 2.67192 2.07058 2.67348 2.07082 2.07070 2.65331 2.65356 2.66747 2.06827 2.66730 2.06815 2.68472 2.68503 2.86664 2.07065 2.07073 2.08547 2.08521 2.09231 1.89884 1.89568 1.64321 2.11588 1.92627 1.92447 2.00959 1.86745 1.95534 1.91828 1.87907 1.87251 1.96598 1.90030 1.92543 1.92937 1.92071 1.90411 1.92564 1.91604 1.86684 2.17664 2.06008 2.04579 2.07747 2.13978 2.06441 2.08969 2.10952 2.08299 2.14352 2.02818 2.11142 2.11127 2.06074 2.11105 2.10261 2.09004 2.09052 2.09777 2.08091 2.10414 2.08818 2.07021 2.12472 2.09165 2.09450 2.09700 2.09918 2.08681 2.09717 2.09485 2.09232 2.09597 2.09966 2.09060 2.09292 2.08841 2.09700 2.09773 2.06050 2.06242 2.16021 2.05056 2.10674 2.12578 2.05026 2.10757 2.12526 2.07319 2.10503 2.10472 2.11594 2.08079 2.08646 2.11620 2.08048 2.08651 1.94779 1.94791 1.93144 1.88876 1.87189 1.87268 1.13467 -1.20115 3.10968 1.58507 -1.56712 -2.74669 0.38431 -0.36252 2.76848 0.88188 3.02911 -1.18176 -0.36005 2.79414 3.03404 -0.00222 3.09870 -0.98400 -3.11546 1.12456 -3.07924 1.07249 -0.97067 1.06238 -1.06907 -3.11223 2.53452 -0.65502 -1.63096 1.46268 0.49645 -2.69310 -2.59047 0.59149 -0.46191 2.72005 1.59127 -1.50996 3.10881 -0.09328 -0.07037 3.01072 -0.06812 3.06029 3.13135 -0.02343 -3.07026 0.05390 0.01126 3.13542 3.08341 -0.06369 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0.00019 0.00029 0.00001 -0.00009 -0.00036 -0.00021 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00010 -0.00003 -0.00003 -0.00002 0.00000 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00007 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00006 -0.00011 0.00020 -0.00004 0.00002 0.00004 0.00012 -0.00035 0.00026 -0.00017 0.00009 0.00004 0.00012 -0.00001 -0.00006 -0.00010 0.00018 -0.00024 0.00018 -0.00005 0.00002 0.00020 0.00007 -0.00025 0.00004 -0.00006 0.00003 0.00007 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00009 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00005 0.00013 -0.00006 0.00011 -0.00006 -0.00007 0.00010 -0.00003 0.00006 0.00001 -0.00007 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00000 0.00006 0.00011 0.00007 -0.00014 -0.00008 -0.00004 -0.00117 -0.00098 -0.00108 -0.00070 -0.00063 -0.00068 -0.00061 -0.00068 -0.00061 -0.00020 -0.00011 -0.00011 0.00051 0.00040 0.00053 -0.00073 -0.00009 -0.00060 -0.00088 -0.00088 -0.00067 -0.00095 -0.00095 -0.00065 -0.00094 -0.00093 -0.00064 -0.00071 -0.00072 -0.00079 -0.00071 -0.00078 0.00172 0.00109 0.00201 0.00137 0.00212 0.00148 -0.00138 -0.00130 -0.00078 -0.00070 -0.00005 0.00006 -0.00012 -0.00001 -0.00001 -0.00009 0.00007 -0.00001 -0.00005 0.00001 0.00002 0.00008 0.00005 0.00006 -0.00001 0.00000 0.00007 0.00006 -0.00003 -0.00004 -0.00008 -0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00008 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00004 0.00001 0.00003 0.00011 0.00011 0.00003 0.00003 -0.00007 -0.00008 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00133 0.00127 0.00134 0.00133 0.00128 0.00135 3.73375 3.05502 3.05700 3.53667 2.81579 2.65939 2.71088 2.50048 2.92037 2.86560 2.09829 2.86908 2.08655 2.09420 2.78938 2.69677 2.68947 2.67591 2.67722 2.67061 2.65509 2.06809 2.67011 2.07395 2.66876 2.06886 2.66045 2.06761 2.68384 2.06869 2.07013 2.67192 2.07059 2.67347 2.07082 2.07070 2.65326 2.65352 2.66754 2.06826 2.66735 2.06815 2.68472 2.68504 2.86660 2.07063 2.07071 2.08550 2.08522 2.09232 1.89878 1.89558 1.64340 2.11584 1.92629 1.92451 2.00971 1.86710 1.95560 1.91811 1.87916 1.87255 1.96609 1.90028 1.92536 1.92927 1.92090 1.90387 1.92582 1.91599 1.86686 2.17685 2.06015 2.04554 2.07751 2.13971 2.06443 2.08976 2.10945 2.08299 2.14352 2.02818 2.11142 2.11125 2.06084 2.11096 2.10260 2.09005 2.09052 2.09778 2.08095 2.10410 2.08816 2.07017 2.12478 2.09165 2.09450 2.09700 2.09919 2.08686 2.09711 2.09486 2.09233 2.09595 2.09965 2.09059 2.09293 2.08841 2.09700 2.09774 2.06043 2.06237 2.16034 2.05050 2.10685 2.12572 2.05020 2.10767 2.12523 2.07325 2.10504 2.10465 2.11590 2.08081 2.08647 2.11617 2.08050 2.08651 1.94785 1.94802 1.93150 1.88862 1.87181 1.87265 1.13350 -1.20214 3.10859 1.58436 -1.56775 -2.74737 0.38370 -0.36320 2.76787 0.88168 3.02900 -1.18187 -0.35955 2.79454 3.03457 -0.00294 3.09861 -0.98460 -3.11635 1.12369 -3.07990 1.07154 -0.97162 1.06173 -1.07001 -3.11317 2.53388 -0.65574 -1.63168 1.46189 0.49574 -2.69388 -2.58875 0.59257 -0.45990 2.72143 1.59338 -1.50848 3.10743 -0.09458 -0.07115 3.01002 -0.06817 3.06035 3.13123 -0.02344 -3.07027 0.05381 0.01133 3.13541 3.08336 -0.06368 -0.01094 3.12520 -3.09013 0.08028 0.00363 -3.10915 -3.13760 -0.00890 0.01624 -3.13825 0.00779 3.14045 -3.11579 0.01687 0.00825 3.13962 -3.12790 0.00347 0.00639 -3.13183 3.11878 -0.01943 0.00344 3.13722 -3.12485 0.00893 -0.01539 3.13406 3.13515 0.00142 0.00182 3.13443 -3.12953 0.00308 -0.00912 3.14146 3.12910 -0.00351 3.12602 -0.00003 -0.00441 -3.13045 -3.12624 0.00149 0.00417 3.13191 0.00272 -3.14041 3.12858 -0.01455 -0.00223 -3.14146 -3.12982 0.01414 -0.00101 -3.14107 -3.11927 0.02386 0.00076 3.13998 3.11902 -0.02495 -2.61973 -0.50392 1.58035 0.54562 2.66142 -1.53749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000016 0.009261 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.838167e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 25 26 27 28 28 28 3 4 5 22 7 12 6 9 8 11 29 9 30 31 10 12 13 14 15 16 17 32 19 33 20 34 18 35 18 36 37 21 38 21 39 40 23 24 26 41 27 42 26 27 28 43 44 45 46 47 1.9755 1.6165 1.6176 1.8714 1.49 1.4073 1.4347 1.3233 1.5454 1.5164 1.1104 1.5182 1.1042 1.1082 1.476 1.4271 1.4232 1.416 1.4167 1.4132 1.405 1.0944 1.4129 1.0975 1.4122 1.0948 1.4078 1.0941 1.4202 1.0947 1.0955 1.4139 1.0957 1.4147 1.0958 1.0958 1.4041 1.4042 1.4116 1.0945 1.4115 1.0944 1.4207 1.4209 1.517 1.0957 1.0958 1.1036 1.1034 1.1072 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 7 1 3 2 2 2 8 8 11 7 7 7 9 9 30 6 6 8 9 9 12 7 7 14 2 2 10 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 23 22 22 26 22 22 27 26 26 27 23 23 25 24 24 25 25 25 25 45 45 46 1 1 1 1 1 1 2 3 6 7 7 7 7 7 7 8 8 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 4 5 22 5 22 22 12 6 9 8 11 29 11 29 29 9 30 31 30 31 31 8 10 10 12 13 13 14 15 15 10 16 16 17 32 32 19 33 33 20 34 34 18 35 35 18 36 36 17 37 37 21 38 38 21 39 39 20 40 40 23 24 24 26 41 41 27 42 42 27 28 28 25 43 43 25 44 44 45 46 47 46 47 47 108.7955 108.6146 94.1488 121.2307 110.3669 110.2638 115.1412 106.9968 112.0328 109.9095 107.6629 107.2867 112.6421 108.8789 110.3189 110.5449 110.0488 109.0974 110.331 109.781 106.9619 124.7125 118.0338 117.2151 119.0302 122.6002 118.2819 119.7304 120.8669 119.3464 122.8147 116.206 120.9753 120.9666 118.0715 120.9543 120.4709 119.7507 119.7777 120.1933 119.2275 120.5584 119.6441 118.6142 121.7374 119.8428 120.0062 120.149 120.2741 119.5653 120.159 120.0262 119.8813 120.09 120.3018 119.7824 119.9155 119.6573 120.1495 120.1912 118.058 118.1681 123.7708 117.4883 120.7073 121.7981 117.4713 120.7551 121.7687 118.7853 120.6092 120.5919 121.2345 119.2203 119.5451 121.2493 119.2026 119.548 111.6 111.6069 110.6631 108.2178 107.2512 107.2969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 4 5 22 3 3 4 4 5 5 12 12 12 7 7 1 3 3 2 2 2 11 11 11 29 29 29 2 2 8 8 29 29 7 7 30 30 31 31 6 6 8 8 9 9 13 13 9 9 12 12 7 7 15 15 7 7 14 14 2 2 10 10 10 10 32 32 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 38 38 15 15 39 39 1 1 24 24 1 1 23 23 22 22 41 41 22 22 42 42 27 27 28 28 26 26 28 28 26 26 26 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 22 22 22 22 22 22 7 7 7 12 12 6 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 6 6 6 23 24 23 24 23 24 8 11 29 10 16 9 8 10 9 30 31 9 30 31 9 30 31 14 15 14 15 14 15 6 10 6 10 6 10 12 13 12 13 2 16 2 16 17 32 17 32 19 33 19 33 20 34 20 34 18 35 18 35 18 36 18 36 21 38 21 38 21 39 21 39 17 37 17 37 16 37 16 37 20 40 20 40 19 40 19 40 26 41 26 41 27 42 27 42 25 43 25 43 25 44 25 44 23 43 23 43 24 44 24 44 45 46 47 45 46 65.012 -68.8211 178.1713 90.8177 -89.7895 -157.3736 22.0192 -20.7707 158.6221 50.5282 173.5551 -67.7097 -20.6295 160.0925 173.8378 -0.1271 177.5427 -56.3793 -178.5028 64.4326 -176.4274 61.4491 -55.6154 60.8702 -61.2534 -178.3179 145.2173 -37.5302 -93.447 83.8055 28.4443 -154.3032 -148.4231 33.8898 -26.4654 155.8475 91.1728 -86.5143 178.1219 -5.3447 -4.032 172.5014 -3.903 175.3415 179.4132 -1.3423 -175.9131 3.0882 0.645 179.6462 176.6662 -3.6491 -0.6283 179.0564 -177.0543 4.5958 0.2086 -178.1412 -179.7756 -0.5135 0.9321 -179.8058 0.4513 179.9388 -178.521 0.9665 0.4733 179.8881 -179.2114 0.2034 0.3663 -179.441 178.694 -1.1133 0.1958 179.7487 -179.0425 0.5104 -0.8838 179.5659 179.6294 0.0791 0.1047 179.5917 -179.3088 0.1782 -0.5234 179.9899 179.2837 -0.203 179.1014 -0.0077 -0.2547 -179.3638 -179.1165 0.0899 0.2389 179.4452 0.1579 -179.9317 179.2566 -0.833 -0.126 -179.9901 -179.3237 0.8121 -0.0585 -179.9687 -178.7219 1.368 0.042 179.9058 178.7056 -1.4306 -150.1754 -28.9458 90.4704 31.1855 152.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.3046999999997 AuxInfo=1/0/N:28,21,19,20,17,18,14,15,13,16,26,27,23,24,8,25,11,22,10,9,12,7,6,4,5,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:47SOOO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s2;s7;s6s8;s9;s7;s2s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s1;s22;s22;;s23s25;s24s25;s25;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.579552 0.000000 1.752106 4.960001 0.000000 1.434859 7.059608 2.585561 0.000000 1.434967 6.872123 2.580632 2.508723 0.000000 2.517575 4.182317 1.382542 2.957714 2.991855 0.000000 5.765565 1.471089 4.070469 6.456276 6.087617 3.656653 0.000000 4.496933 2.475140 2.757717 5.076273 5.075607 2.505030 1.529388 0.000000 3.750126 2.896148 2.260296 4.172923 4.196670 1.305368 2.497210 1.507840 0.000000 4.899029 2.457907 3.633391 5.115612 5.166482 2.395987 2.845692 2.515286 1.471836 0.000000 6.836270 2.358647 5.101690 7.552155 7.267905 4.950737 1.509450 2.520041 3.841914 4.250784 0.000000 6.168375 1.373612 4.738741 6.469812 6.405254 3.656225 2.424981 2.818085 2.485289 1.411500 3.630584 0.000000 5.115671 3.705118 4.260461 5.055585 5.277737 2.886992 4.244686 3.827332 2.529294 1.406797 5.648838 2.415507 0.000000 7.133004 3.619700 5.482928 8.035922 7.483173 5.614262 2.511778 3.342541 4.701383 5.339873 1.402763 4.854779 6.741739 0.000000 7.808571 2.700050 6.056756 8.344463 8.373945 5.814592 2.530852 3.355859 4.620168 4.791612 1.400920 3.961604 6.112495 2.428891 0.000000 7.356528 2.333314 6.040942 7.537406 7.515013 4.853581 3.672789 4.210407 3.793686 2.464854 4.682153 1.406772 2.817430 5.937938 4.754066 0.000000 6.474045 4.147828 5.650360 6.339599 6.553770 4.276832 5.050258 4.927156 3.798614 2.431956 6.368828 2.777669 1.393812 7.551913 6.650624 2.428449 0.000000 7.470796 3.613615 6.405896 7.465205 7.563336 5.084752 4.819314 5.077226 4.288366 2.817983 5.962562 2.404408 2.426898 7.205542 6.068908 1.391506 1.403456 0.000000 8.316620 4.724324 6.683551 9.197049 8.740401 6.909611 3.797971 4.565018 5.996102 6.615896 2.422008 6.033619 8.021876 1.397132 2.798442 7.014809 8.779106 8.335727 0.000000 8.904740 4.065076 7.163984 9.470879 9.514909 7.075700 3.811854 4.577726 5.935274 6.184585 2.422451 5.343867 7.503674 2.800308 1.397864 6.048081 8.019843 7.378030 2.422307 0.000000 9.131729 4.903846 7.437339 9.857301 9.678649 7.552062 4.306697 5.073945 6.521773 6.975651 2.797399 6.238599 8.354904 2.424119 2.422790 7.063505 8.985919 8.412620 1.399326 1.398165 0.000000 1.717447 7.418335 2.540481 2.598515 2.597296 3.789810 6.356915 5.073646 4.800478 6.149461 7.131441 7.277875 6.601802 7.158150 8.122222 8.576639 7.989045 8.872523 8.163346 9.022373 9.040574 0.000000 2.706052 7.882718 3.333062 3.852831 2.959167 4.587163 6.681705 5.608750 5.495267 6.864974 7.357278 7.884558 7.427132 7.132596 8.481706 9.212740 8.803173 9.605673 8.084480 9.296968 9.118294 1.400602 0.000000 2.706225 7.997914 3.306278 2.970694 3.859351 4.540412 6.961948 5.563355 5.443128 6.797105 7.576879 7.898790 7.254609 7.638879 8.399843 9.196240 8.629247 9.503857 8.504690 9.197087 9.244306 1.400574 2.423693 0.000000 4.521762 9.324848 4.967938 5.204956 5.203174 6.337921 8.053538 6.890992 7.101262 8.549719 8.387334 9.490313 9.204958 8.036456 9.321984 10.864898 10.598208 11.351770 8.676828 9.880766 9.581802 2.804317 2.426396 2.426451 0.000000 4.002444 8.831664 4.490911 4.996300 4.341844 5.819708 7.535889 6.501131 6.618780 8.041417 7.988070 8.977946 8.695805 7.582443 9.074174 10.343351 10.079894 10.825536 8.345253 9.720992 9.388596 2.422958 1.393878 2.799005 1.406667 0.000000 4.002599 8.934882 4.470997 4.350524 5.000760 5.782830 7.786088 6.461840 6.575414 7.983386 8.191262 8.990463 8.548523 8.061743 8.997393 10.328604 9.927949 10.735048 8.753970 9.625129 9.511252 2.422934 2.798892 1.393977 1.406548 2.430621 0.000000 6.012748 10.511707 6.389324 6.655463 6.653770 7.768553 9.187882 8.097731 8.454741 9.917835 9.343558 10.785882 10.634432 8.847397 10.229668 12.176077 12.025072 12.730064 9.301178 10.625762 10.189390 4.295318 3.792005 3.791957 1.491043 2.512798 2.512547 0.000000 5.723810 2.061488 4.158789 6.584915 5.785775 3.748569 1.115488 2.198795 2.784796 3.113382 2.190010 2.791149 4.411338 2.713419 3.397964 3.951366 5.209487 5.021091 4.080933 4.563931 4.837147 6.353916 6.497885 7.153328 8.095540 7.397008 7.980481 9.244864 0.000000 4.083925 3.437639 2.368019 4.869197 4.694618 2.685538 2.181256 1.112605 2.170608 3.453210 2.822129 3.873160 4.681705 3.179762 3.840808 5.275745 5.878960 6.121582 4.357099 4.862677 5.075642 4.333496 4.719306 4.838370 5.910702 5.504490 5.607122 7.074157 2.559348 0.000000 4.957798 2.793683 3.269382 5.296868 5.765334 3.078676 2.187411 1.113105 2.145018 2.940982 2.723599 3.147086 4.151684 3.688641 3.115396 4.420430 5.170879 5.276409 4.690347 4.259477 4.927846 5.436044 6.129769 5.657757 7.099544 6.924236 6.508797 8.247833 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2.854301 2.556051 1.476025 0.000000 7.038004 2.427110 5.109604 7.955660 7.493683 5.006044 1.516407 2.547952 3.877833 4.316980 0.000000 6.443479 1.407335 4.787498 6.851323 6.775719 3.690737 2.445944 2.866168 2.501916 1.427085 3.723156 0.000000 5.330697 3.759973 4.294466 5.383606 5.546607 2.867056 4.261267 3.885535 2.543193 1.423223 5.733071 2.446795 0.000000 7.366234 3.678124 5.569934 8.494166 7.665152 5.702848 2.536619 3.416647 4.749289 5.363834 1.416042 4.901443 6.756953 0.000000 7.922704 2.832159 5.954636 8.658881 8.571267 5.834389 2.551663 3.345757 4.662786 4.956555 1.416725 4.176068 6.335753 2.445130 0.000000 7.618626 2.394633 6.084361 7.881446 7.875762 4.871369 3.707107 4.272051 3.806799 2.471764 4.813198 1.413198 2.829203 5.997839 5.069774 0.000000 6.693003 4.228427 5.695491 6.636714 6.832938 4.271053 5.086262 5.008108 3.825959 2.461171 6.491381 2.822828 1.405002 7.585187 6.958298 2.452571 0.000000 7.722917 3.693225 6.460149 7.786759 7.898577 5.099416 4.861821 5.160719 4.317596 2.844081 6.102850 2.438708 2.444793 7.257112 6.412850 1.407849 1.420228 0.000000 8.480927 4.823818 6.713886 9.610113 8.851643 6.982632 3.839206 4.632403 6.052081 6.685772 2.455771 6.139084 8.095442 1.412950 2.826955 7.159344 8.890692 8.477014 0.000000 8.971891 4.210247 7.039157 9.759639 9.649417 7.091859 3.846608 4.580949 5.984714 6.362242 2.452338 5.573809 7.746010 2.820990 1.412238 6.397525 8.359809 7.762741 2.445452 0.000000 9.225039 5.040461 7.374742 10.196350 9.777510 7.595938 4.353823 5.113829 6.580841 7.113981 2.838564 6.423352 8.530841 2.448462 2.451952 7.334029 9.235380 8.701894 1.413918 1.414743 0.000000 1.871374 7.709835 2.817703 2.867200 2.866268 4.109458 6.659132 5.291314 5.104558 6.464558 7.324229 7.602281 6.913174 7.421653 8.149104 8.899245 8.308881 9.206821 8.306102 8.966749 9.038701 0.000000 2.818737 8.126497 3.555439 4.107750 3.143670 4.853432 6.912176 5.731162 5.721923 7.108764 7.445535 8.154762 7.664007 7.277483 8.399205 9.489709 9.060676 9.889303 8.082187 9.109837 8.965531 1.404073 0.000000 2.820424 8.263298 3.544539 3.152959 4.112110 4.822258 7.286174 5.825969 5.745895 7.098431 7.833161 8.195199 7.553320 8.023504 8.453948 9.480150 8.924078 9.800610 8.786831 9.187155 9.341295 1.404206 2.476922 0.000000 4.667788 9.573439 5.211942 5.442509 5.439488 6.629805 8.345900 7.096573 7.377509 8.830884 8.562913 9.775180 9.488211 8.356882 9.244304 11.148136 10.889395 11.649932 8.843498 9.692616 9.502081 2.796504 2.467928 2.468170 0.000000 4.129137 9.066848 4.714409 5.244445 4.537295 6.090807 7.776956 6.635610 6.851935 8.287976 8.081121 9.244250 8.940303 7.770475 8.948144 10.616220 10.342770 11.108477 8.363628 9.473107 9.201409 2.406978 1.411567 2.837443 1.420694 0.000000 4.130083 9.187772 4.705984 4.545102 5.246317 6.066026 8.106687 6.716271 6.871396 8.278927 8.434797 9.279170 8.846545 8.464326 8.998510 10.607475 10.224583 11.030314 9.037707 9.546153 9.562989 2.406797 2.837094 1.411476 1.420857 2.445657 0.000000 6.184375 10.772868 6.652340 6.908754 6.905563 8.081776 9.501680 8.325721 8.750791 10.217853 9.537688 11.086450 10.939270 9.209495 10.140024 12.475568 12.337496 13.046412 9.499592 10.410892 10.101768 4.313258 3.855914 3.855914 1.516959 2.552301 2.552221 0.000000 6.007508 2.106291 4.265691 7.009493 6.093330 3.811813 1.110379 2.175235 2.759009 3.026860 2.168365 2.751140 4.304803 2.669569 3.428684 3.914313 5.118746 4.959344 4.068750 4.599591 4.859219 6.714729 6.811912 7.529480 8.482805 7.740965 8.371258 9.664846 0.000000 4.251596 3.443174 2.357774 5.262933 4.853582 2.700028 2.185724 1.104170 2.165437 3.451898 2.817009 3.893036 4.685465 3.243801 3.774328 5.305042 5.904375 6.159731 4.394315 4.801074 5.060474 4.554846 4.820769 5.164283 6.171105 5.648058 5.939937 7.367877 2.518842 0.000000 5.084084 2.761720 3.141942 5.626333 5.977452 3.053343 2.176452 1.108187 2.161459 3.039763 2.758391 3.218904 4.303122 3.797927 3.079454 4.525827 5.349852 5.436572 4.798534 4.254223 4.989184 5.539429 6.130812 5.810100 7.164192 6.919012 6.639757 8.328889 3.088755 1.777982 0.000000 4.593924 4.645900 3.922840 4.506707 4.784069 2.531906 4.902065 4.243812 2.748172 2.165439 6.381961 3.431306 1.094386 7.314299 7.056444 3.923359 2.180244 3.444365 8.666233 8.449335 9.171761 6.301447 7.119619 6.954129 8.984145 8.441190 8.303628 10.470175 4.896854 4.865015 4.673848 0.000000 6.965093 4.023973 5.313716 8.224750 7.058671 5.477424 2.737900 3.522591 4.664896 5.343545 2.179917 5.058579 6.664756 1.097495 3.440179 6.190845 7.552992 7.348290 2.177429 3.918419 3.441369 7.050755 6.764075 7.816521 8.061101 7.311057 8.282356 8.954890 2.443378 3.165338 4.167259 7.134848 0.000000 7.978294 2.515910 6.010450 8.526947 8.714637 5.716051 2.752598 3.396917 4.502831 4.583495 2.172637 3.714391 5.875792 3.433832 1.094795 4.466524 6.381156 5.774677 3.921506 2.182918 3.446718 8.361410 8.778505 8.591843 9.637636 9.409460 9.237388 10.600587 3.756548 4.078292 2.932172 6.651252 4.339876 0.000000 8.577431 2.576471 6.947852 8.892371 8.842087 5.819939 4.013598 4.852453 4.662563 3.450792 4.839971 2.162240 3.923041 6.013478 4.913741 1.094139 3.455334 2.190832 7.043051 6.125156 7.094514 9.762833 10.298914 10.321638 11.889085 11.366881 11.386893 13.164066 4.259572 5.878381 5.032781 5.017065 6.315862 4.289556 0.000000 7.097771 5.322906 6.359042 6.873519 7.161583 4.933130 6.153913 5.993436 4.710137 3.451033 7.575808 3.917519 2.170423 8.649486 8.045400 3.443468 1.094698 2.185665 9.968288 9.446639 10.327654 8.815640 9.615281 9.423877 11.482016 10.937660 10.771695 12.958112 6.140547 6.841270 6.325399 2.515423 8.574622 7.447246 4.363159 0.000000 8.759840 4.562435 7.545952 8.757430 8.896688 6.173957 5.823648 6.219653 5.412713 3.939536 6.979795 3.430078 3.437798 8.135072 7.197011 2.168871 2.186403 1.095460 9.307291 8.495239 9.470505 10.278042 10.969457 10.860533 12.738637 12.198069 12.101176 14.137364 5.904153 7.230412 6.456193 4.353084 8.253226 6.510814 2.524025 2.520402 0.000000 8.932152 5.783098 7.287577 10.168860 9.194087 7.664679 4.712131 5.452532 6.832129 7.534254 3.446297 7.056376 8.923610 2.177066 3.922637 8.087045 9.754524 9.380949 1.095706 3.440099 2.180180 8.621236 8.223473 9.153565 8.931289 8.389048 9.291272 9.474061 4.761945 5.056941 5.708028 9.443026 2.503895 5.017121 7.981713 10.817587 10.214803 0.000000 9.749840 4.859465 7.816415 10.421414 10.526878 7.843482 4.724961 5.376999 6.728393 7.021367 3.443397 6.168937 8.356965 3.916779 2.175464 6.861322 8.883857 8.211472 3.438903 1.095831 2.179151 9.728646 9.953012 9.829221 10.381250 10.275177 10.156440 11.046681 5.556722 5.678348 4.883190 9.089778 5.014169 2.513239 6.500265 9.953678 8.870875 4.346625 0.000000 10.157424 6.102826 8.344835 11.135975 10.731552 8.638477 5.449503 6.169265 7.651140 8.201387 3.934328 7.492692 9.617257 3.442158 3.444839 8.360977 10.307992 9.740300 2.180869 2.182059 1.095766 9.842625 9.713960 10.080299 10.059844 9.823285 10.180816 10.520949 5.934854 6.062609 5.990356 10.256128 4.346876 4.353224 8.062940 11.400983 10.478465 2.513619 2.512309 0.000000 2.930612 7.948039 3.629636 4.415485 2.689697 4.753142 6.718169 5.688921 5.596950 6.906939 7.329929 7.942429 7.432699 7.083451 8.419027 9.245719 8.799282 9.623316 7.968897 9.180188 8.978061 2.176873 1.094479 3.460016 3.467879 2.195117 3.931305 4.745701 6.445895 4.783610 6.270937 6.903903 6.431066 8.841685 10.054020 9.342906 10.688147 8.059508 10.095213 9.763631 0.000000 2.934266 8.191482 3.610821 2.707123 4.425187 4.697188 7.379074 5.855040 5.639723 6.888152 8.007217 8.014902 7.231148 8.378998 8.513750 9.228261 8.550796 9.462615 9.184773 9.313421 9.626262 2.177449 3.460284 1.094420 3.467845 3.931618 2.194678 4.745225 7.721099 5.375877 5.708838 6.601410 8.264134 8.512678 10.094533 8.994231 10.490987 9.660245 9.878755 10.394160 4.350085 0.000000 4.987342 9.585799 5.501371 6.212811 5.130352 6.837581 8.224262 7.227146 7.525706 8.947902 8.433773 9.839984 9.647363 7.945875 9.364209 11.217163 11.037962 11.758598 8.452519 9.802864 9.378692 3.402927 2.168707 3.933186 2.180432 1.095743 3.439574 2.756161 8.091562 6.182637 7.591222 9.187203 7.402718 9.925718 11.927392 11.655262 12.845579 8.336334 10.645926 9.940589 2.523358 5.027344 0.000000 4.988781 9.787642 5.488204 5.141338 6.216952 6.798009 8.771252 7.357751 7.556720 8.932569 9.027504 9.897689 9.492205 9.118251 9.448744 11.201933 10.840191 11.626674 9.606012 9.927081 9.999984 3.402741 3.932874 2.168465 2.180642 3.439602 1.095782 2.756039 9.138445 6.650399 7.133543 8.961433 9.039104 9.633348 11.960691 11.377015 12.681252 9.890794 10.440512 10.559649 5.027069 2.522479 4.346509 0.000000 6.679370 10.898058 6.979413 7.258230 7.588501 8.399612 9.676648 8.481580 8.993600 10.452400 9.620137 11.262964 11.214383 9.358592 10.075146 12.643567 12.594305 13.253326 9.556427 10.266321 10.012062 4.835783 4.613568 4.111638 2.179818 3.424815 2.721123 1.103582 9.958130 7.578602 8.341787 10.788758 9.230887 10.496254 13.296121 13.239224 14.336216 9.580367 10.807999 10.372105 5.574819 4.835360 3.746634 2.519909 0.000000 6.678533 10.844011 6.993033 7.592058 7.243637 8.421749 9.497867 8.453879 8.996249 10.470739 9.421114 11.258456 11.278004 8.934924 10.069616 12.664946 12.674333 13.313831 9.127209 10.247080 9.793135 4.835623 4.105668 4.618738 2.179797 2.712386 3.431633 1.103443 9.597635 7.433124 8.526313 10.872839 8.635337 10.633179 13.301669 13.345683 14.408925 8.982219 10.920651 10.150454 4.827115 5.581753 2.503486 3.757684 1.787984 0.000000 6.637586 11.705118 7.368570 7.257977 7.267170 8.776079 10.448922 9.237573 9.548076 10.999627 10.558381 11.941985 11.628277 10.237210 11.192316 13.317351 13.028825 13.814469 10.563775 11.498471 11.194723 4.804357 4.348863 4.336877 2.170811 3.084081 3.067431 1.107203 10.571815 8.291472 9.268754 11.080840 9.935073 11.630872 14.049025 13.587223 14.901551 10.520924 12.139518 11.620643 5.196070 5.178227 3.198613 3.170380 1.780034 1.780445 0.000000 0.1864190 0.0940704 0.0665635 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= 310 310 310 311 311 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 17272 LenP2D= 51537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 308 308 308 308 309 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1600.81260126338 -1600.72663507862 0.085966184756 -1601.12325258213 -0.396617503506 -1600.63250842668 0.490744155450 -1601.48059571105 -0.848087284374 -1601.50859694505 -0.028001234001 -1601.52621450137 -0.017617556323 -1601.52879655630 -0.002582054929 -1601.52893054413 -0.000133987824 -1601.52898346949 -0.000052925368 -1601.52900109073 -0.000017621233 -1601.52900758434 -0.000006493618 -1601.52900285994 0.000004724406 -1601.52901345134 -0.000010591403 -1601.52901375608 -0.000000304733 -1601.52901376168 -0.000000005602 -1601.52901376199 -0.000000000308 -1601.52901376217 -0.000000000179 -1601.52901376216 0.000000000009 -1601.52901376 19 1.597075086899e+03 -8.984989077135e+03 3.169544413112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 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. 1.47600901e+00 2.24431108e+00 -3.04187446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 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 0.019619656 0.114105153 -0.015205039 -0.002002535 0.011033610 -0.001109930 -0.002489524 0.055867626 -0.007686241 -0.011663161 -0.119597023 -0.156460103 -0.014898758 -0.072760772 0.182916350 -0.035666393 -0.028474530 0.002055006 -0.006424501 0.004555554 0.002402812 0.016328095 0.002537264 -0.003979826 -0.007121578 0.006504164 -0.000494182 0.009224354 0.000110753 0.002106112 0.004569112 -0.006943831 0.010137012 -0.010246005 -0.002584078 -0.001924500 0.006177780 -0.010181838 -0.000411147 0.002547107 -0.001263281 0.002154991 -0.004788825 -0.006057246 -0.007109696 0.000886327 -0.000447254 -0.000486618 0.001493102 -0.010880639 -0.001095034 -0.012811583 -0.004055094 -0.000465073 0.006383492 0.006983130 0.005286795 -0.005025470 0.002224965 -0.007145288 0.000054219 0.010858044 -0.001661291 0.050399023 0.038167304 -0.004690428 -0.009529608 -0.004877404 0.016146924 -0.009389480 -0.008545763 -0.014426013 0.003086519 0.005119786 -0.000464935 0.001347951 0.000179575 -0.000292136 0.001164898 0.000066569 -0.000018284 0.011013009 0.008941938 -0.001157713 0.006193744 0.002900614 -0.003909279 -0.005138463 -0.002029138 0.000847289 -0.003370650 0.000866516 0.003333277 0.000984043 0.001617746 -0.000157481 0.002747193 -0.002529010 0.004425134 -0.001112348 -0.000728480 0.000198583 -0.002132713 0.003583880 0.000729429 -0.000610854 -0.004654634 -0.000746813 -0.003342985 -0.001145689 -0.000057683 0.002468269 0.003282741 0.002645099 -0.002697056 0.001712109 -0.003302380 -0.000273707 0.004949022 -0.000714701 -0.000750169 -0.000959068 -0.001089204 -0.000701540 -0.000671086 0.001204039 0.001589290 0.002149465 0.003348979 0.001516259 0.001283880 -0.003725871 -0.000540836 0.000226454 -0.003508147 -0.000532595 0.001016590 0.003406190 0.003467894 -0.001458591 0.000151015 0.182916350 0.027159893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1601.61457006724 -1601.61458210114 -0.000012033909 -1601.61456949156 0.000012609585 -1601.61458220754 -0.000012715976 -1601.61458282666 -0.000000619126 -1601.61458284394 -0.000000017277 -1601.61458284772 -0.000000003778 -1601.61458284858 -0.000000000866 -1601.61458284863 -0.000000000048 -1601.61458284865 -0.000000000024 -1601.61458285 10 1.594651077677e+03 -8.829218837056e+03 3.093675611842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 939524096 MDV= 939305955 LenX= 939305955 LenY= 939199238 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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121.097985 29.118494 29.115779 29.118341 29.118374 22.046433 15.953217 15.958451 15.954839 15.953574 15.956793 15.954480 15.954781 15.954903 15.955061 15.953108 15.954202 15.954749 15.955904 15.954745 15.955934 15.956080 15.955976 15.956117 15.954541 15.954221 15.954301 15.955747 18.406311 17.468086 17.474247 17.477054 2.531509 2.471936 2.600764 2.878974 1.553091 2.006418 1.507289 1.643599 1.692766 1.668963 1.624949 1.820314 1.608436 1.629922 1.876411 1.716631 2.211799 1.624854 1.465866 1.593955 1.426926 1.598049 1.597105 1.631022 1.503602 1.758142 1.252626 1.473177 1.602631 1.399337 1.424261 1.464909 1.633620 1.506080 1.371557 2.185780 1.405162 1.396208 1.694386 0.985619 1.582944 1.321917 1.264633 1.409525 1.360027 1.393652 1.184836 1.292302 1.110280 1.556686 1.406522 1.360324 1.272318 1.482649 1.398844 1.538869 1.402443 1.909941 1.924557 1.790632 2.048167 1.777881 1.542834 2.023257 1.408893 2.047330 1.838447 1.152950 1.584875 1.584168 1.861364 3.251655 2.208607 1.702816 1.421447 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2.438400 2.106987 2.402160 2.243235 2.922155 2.897446 2.179367 2.344797 2.373366 1.925029 2.219654 2.507306 2.523983 2.633477 2.595838 2.376069 2.319529 2.474919 2.445092 2.518405 2.572229 2.427082 2.734652 2.485534 2.530251 2.586512 2.771137 2.708974 2.973125 2.790637 2.851788 2.925630 2.947576 2.919691 2.855020 3.096776 2.976850 2.924652 3.052485 2.892442 2.889214 2.978600 2.999693 3.015396 2.894361 3.002131 2.938883 2.974868 2.653986 2.774965 3.030530 2.742791 2.919334 2.711108 2.557337 2.751215 2.689682 2.707806 2.925179 2.805506 2.863120 2.565132 2.747166 2.860863 2.756715 2.778328 2.898479 3.958709 3.726659 4.389100 3.005175 3.435471 3.929612 2.985740 4.977255 5.422780 13.851354 13.883036 13.808509 29.727699 57.407896 57.411032 57.407358 57.411432 57.414015 57.411659 57.407742 57.406043 57.406817 57.402979 57.408176 57.404078 57.383476 57.384487 57.395025 57.395811 57.396840 57.397687 57.390035 57.383162 57.382211 57.381967 80.065255 105.854467 105.855759 105.846294 105.840896 495.341126 1.594651077677D+03 PT9051.400S 2018-01-27T17:13:50.000+01:00 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 S O O O O 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 1.167996 -0.283354 -0.425570 -0.510087 -0.509636 0.023822 -0.189544 -0.563913 0.074280 0.220715 0.454665 0.202499 -0.376770 -0.438431 -0.375538 -0.394796 -0.252459 -0.207183 -0.231946 -0.232691 -0.242607 -0.145508 -0.224214 -0.216910 0.485815 -0.373617 -0.372203 -0.814064 0.251623 0.266849 0.262570 0.275556 0.240103 0.265062 0.260251 0.234598 0.232588 0.229891 0.231101 0.232609 0.275705 0.274737 0.251748 0.251899 0.233910 0.233323 0.247126 0.00000 -14.05133 -9.97463 -9.97462 -9.96805 -9.95699 -9.95279 -9.94836 -9.94818 -9.93899 -9.93880 -9.92246 -9.92233 -9.91826 -9.91644 -9.91341 -9.91280 -9.91175 -9.91127 -9.91117 -9.90867 -9.90589 -9.90576 -9.90280 -7.89798 -5.91805 -5.91610 -5.91485 -1.00237 -0.97394 -0.96666 -0.90155 -0.82150 -0.80308 -0.78808 -0.77067 -0.74614 -0.72686 -0.71397 -0.69137 -0.68039 -0.67511 -0.67148 -0.66950 -0.61874 -0.59937 -0.58734 -0.57437 -0.55525 -0.55056 -0.53953 -0.52779 -0.49903 -0.49267 -0.47361 -0.47140 -0.45827 -0.45467 -0.45020 -0.44008 -0.42881 -0.41792 -0.41265 -0.41131 -0.40879 -0.40797 -0.40334 -0.39925 -0.39832 -0.38816 -0.37980 -0.37864 -0.37458 -0.36866 -0.36672 -0.35376 -0.35170 -0.34697 -0.33557 -0.33424 -0.32576 -0.32381 -0.32004 -0.30959 -0.30682 -0.29076 -0.28487 -0.27151 -0.26704 -0.26631 -0.26137 -0.25832 -0.25492 -0.25152 -0.23363 -0.23149 -0.22425 -0.20923 -0.19266 -0.13988 -0.08995 -0.07924 -0.07224 -0.04647 -0.04325 -0.04297 -0.03025 -0.00191 0.00142 0.01295 0.04366 0.05605 0.06377 0.07425 0.08766 0.08881 0.09148 0.09844 0.10803 0.11179 0.11421 0.12174 0.12639 0.12799 0.13525 0.13705 0.13798 0.14017 0.14240 0.15076 0.15142 0.15687 0.15773 0.16050 0.16553 0.17573 0.17812 0.18048 0.19278 0.19562 0.20694 0.21475 0.22069 0.22495 0.22677 0.23648 0.24180 0.24285 0.25173 0.25929 0.26294 0.26830 0.27438 0.27639 0.27968 0.28515 0.29019 0.29121 0.29830 0.30795 0.31330 0.31635 0.32311 0.32457 0.32510 0.33475 0.33537 0.33811 0.34203 0.34322 0.34741 0.34925 0.35202 0.36220 0.36671 0.36811 0.37250 0.37583 0.37880 0.38227 0.38518 0.38884 0.38978 0.39181 0.39940 0.40080 0.40415 0.40649 0.40982 0.41260 0.41351 0.42626 0.42907 0.43774 0.44416 0.44566 0.44924 0.45569 0.46756 0.47308 0.48122 0.48601 0.49112 0.49587 0.50295 0.51217 0.52090 0.53404 0.56398 0.57193 0.58985 0.59224 0.59838 0.59979 0.60080 0.60454 0.60796 0.61035 0.62208 0.62574 0.63373 0.64271 0.64776 0.66294 0.67706 0.68763 0.69247 0.70069 0.71161 0.71260 0.71995 0.72584 0.74278 0.75846 0.76663 0.77679 0.79037 0.81054 0.83050 0.83780 0.85227 0.86521 0.86979 0.87921 0.90100 0.90992 0.91200 0.92284 0.93645 0.94125 0.95419 0.95605 0.96952 0.97780 0.98529 0.99061 0.99940 1.01403 1.01999 1.03263 1.04517 1.05672 1.06180 1.07070 1.09100 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74110 1.22727 0.97883 1.00407 1.16717 0.55210 1.79743 1.79636 1.79579 0.21001 0.20932 0.20787 0.69251 0.68805 0.69996 0.55789 0.42522 0.23097 1.13236 0.85930 0.94377 0.93220 1.12188 1.03027 1.26892 0.31898 0.24578 0.43586 1.13283 0.85884 0.98295 0.97884 0.92564 1.02251 1.30186 0.26174 0.40125 0.51206 1.13290 0.85883 0.98699 1.01447 1.19384 1.05821 0.99729 0.47719 0.39363 0.37311 1.13290 0.85884 0.98667 1.01380 1.19391 1.20775 0.84810 0.47826 0.47164 0.29686 1.16013 0.82981 0.92075 0.81917 0.78687 1.08895 0.90587 -0.02648 0.24104 0.28571 1.17444 0.81392 0.73996 0.65354 0.73656 0.89360 0.91877 0.02607 0.06309 0.17489 1.17422 0.81411 0.72359 0.65864 0.91241 0.85928 0.92505 0.15889 0.08589 0.22065 1.17439 0.81389 0.76705 0.36571 0.88869 0.89699 0.77901 -0.06170 0.07905 0.20177 1.17427 0.81390 0.74793 0.43002 0.88431 0.92349 0.82568 -0.09013 -0.16990 0.25564 1.17438 0.81392 0.75569 0.40797 0.81305 0.88989 0.89021 0.11243 -0.16595 -0.16021 1.17443 0.81380 0.77125 0.35217 0.96473 0.76238 0.81028 -0.05031 0.02103 0.18746 1.17438 0.81401 0.75336 0.57126 0.95117 0.91736 0.74150 0.11282 0.10512 0.21946 1.17438 0.81405 0.75081 0.55688 0.80033 0.91900 0.89495 0.23570 0.08820 0.20118 1.17438 0.81401 0.75201 0.55893 0.79996 0.92615 0.88700 0.21544 0.07311 0.17847 1.17433 0.81408 0.74931 0.54658 0.91614 0.93139 0.78545 0.14314 0.06602 0.25042 1.17438 0.81416 0.75160 0.53120 0.90778 0.93795 0.76876 -0.03464 0.14535 0.25093 1.17443 0.81414 0.75754 0.52614 0.93896 0.91342 0.74474 0.11199 -0.01417 0.24425 1.17442 0.81415 0.75524 0.52289 0.79435 0.91761 0.89171 0.21388 0.04112 0.10062 1.17442 0.81413 0.75534 0.52573 0.79211 0.91591 0.89504 0.20904 0.00098 0.14466 1.17443 0.81417 0.75567 0.53509 0.78878 0.93623 0.87592 0.18389 0.14110 0.03364 1.17444 0.81391 0.75073 0.58745 0.80123 0.82649 0.94949 0.09105 0.10507 -0.02331 1.17439 0.81405 0.75679 0.53944 0.84996 0.81876 0.94285 0.10588 0.08638 0.14628 1.17439 0.81405 0.75699 0.53950 0.84761 0.83832 0.92529 0.09641 0.14903 0.08920 1.17447 0.81404 0.76411 0.38708 0.83475 0.81125 0.91048 0.02243 0.04178 -0.21161 1.17440 0.81406 0.75404 0.55027 0.84780 0.83557 0.92560 0.14077 0.19839 0.11841 1.17440 0.81406 0.75407 0.55083 0.84856 0.82668 0.93375 0.14481 0.14645 0.16158 1.17418 0.81434 0.72352 0.73398 0.89370 0.90288 0.93960 0.17472 0.19193 0.24711 0.51430 0.24838 0.50514 0.23209 0.50470 0.23231 0.51149 0.21244 0.51577 0.25098 0.51289 0.22700 0.51143 0.23471 0.51536 0.25262 0.51553 0.25345 0.51605 0.25708 0.51586 0.25746 0.51576 0.25499 0.50704 0.20819 0.50694 0.20818 0.51390 0.23869 0.51377 0.23851 0.50890 0.25844 0.50916 0.25908 0.50494 0.24868 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 S O O O O 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 1.018072 -0.289310 -0.378529 -0.486446 -0.488716 -0.011816 -0.194848 -0.532725 0.095153 0.204782 0.468614 0.192763 -0.360442 -0.435479 -0.379456 -0.376860 -0.247485 -0.211440 -0.225973 -0.227349 -0.238901 -0.076528 -0.234778 -0.230802 0.451211 -0.359320 -0.355186 -0.795972 0.237315 0.262775 0.262984 0.276070 0.233249 0.260116 0.253861 0.232018 0.231018 0.226870 0.226678 0.229254 0.284767 0.284872 0.247406 0.247726 0.232655 0.231756 0.246378 0.00000 1.54297000e+00 2.36620920e+00 -3.04609802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9218 6.0143 -0.7742 7.2216 -130.3769 -176.7949 -166.3678 20.1914 -0.4335 3.4952 27.4696 -18.9484 -8.5213 20.1914 -0.4335 3.4952 140.0757 156.6245 -18.9598 -97.1088 32.1374 -43.6711 2.2526 53.1750 -12.8906 23.4053 -11516.6383 -6493.2154 -788.7202 1257.5521 -45.5910 796.6469 -39.0267 -35.0141 9.0702 -3387.0184 -2295.4307 -1321.1696 -30.5557 83.7436 174.9526 0 -1601.6145828 5.381E-9 2.788E-5 20.4230028,-14.087653,-6.3353498,15.011788,-0.3222812,2.5986234 C01 [X(C22H19N1O4S1)] 1.54297 2.3662092 -0.3046098 @ 0.000009279 0.000143805 -0.000014192 -0.000000990 -0.000049772 -0.000013329 -0.000072102 -0.000049673 0.000013510 -0.000007511 -0.000077697 -0.000092200 -0.000008988 -0.000024261 0.000091806 0.000001387 0.000100025 0.000022911 0.000000862 0.000021321 -0.000016212 0.000001685 0.000004076 0.000054585 0.000120767 -0.000095888 -0.000041638 -0.000050759 0.000002522 -0.000005724 0.000002901 0.000008844 0.000032191 0.000005627 0.000037424 -0.000002559 0.000037455 0.000018055 0.000006729 -0.000002722 -0.000008333 0.000001565 -0.000000439 -0.000017076 -0.000003189 -0.000017078 -0.000014327 -0.000003514 -0.000010664 -0.000010938 -0.000005339 -0.000001405 0.000004809 -0.000000754 0.000002925 0.000003468 0.000002552 0.000000711 0.000009430 -0.000004934 -0.000000783 0.000004622 -0.000004638 0.000013636 -0.000023787 0.000003440 -0.000025558 -0.000011809 -0.000000318 -0.000010900 -0.000011682 0.000003706 0.000008879 0.000011714 0.000009189 0.000004438 0.000018192 0.000009297 0.000012466 -0.000004844 -0.000012864 -0.000025900 -0.000026835 0.000009277 0.000008057 0.000008147 -0.000006977 -0.000001720 0.000000298 -0.000018992 -0.000018980 0.000002315 -0.000006017 -0.000006783 -0.000006481 -0.000002413 0.000001174 -0.000001492 0.000001226 -0.000000843 0.000002879 -0.000000828 0.000004512 0.000006023 -0.000000150 0.000000185 -0.000005554 -0.000004078 -0.000001548 -0.000007551 -0.000001254 0.000000131 0.000003033 0.000003295 -0.000001627 0.000000562 -0.000003972 -0.000001161 0.000004698 0.000001355 0.000004037 0.000002840 0.000004305 0.000004284 0.000001718 -0.000003221 -0.000001078 -0.000000036 -0.000000433 0.000001451 0.000001410 0.000002468 0.000002556 0.000015358 -0.000003453 0.000010340 0.000007575 0.000006155 0.000009795 0.000002873 -0.000006371 374.3046999999997 AuxInfo=1/0/N:28,21,19,20,17,18,14,15,13,16,26,27,23,24,8,25,11,22,10,9,12,7,6,4,5,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:47SOOO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s2;s7;s6s8;s9;s7;s2s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s1;s22;s22;;s23s25;s24s25;s25;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000248315 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3046999999997 0 1 AuxInfo=1/0/N:28,21,19,20,17,18,14,15,13,16,26,27,23,24,8,25,11,22,10,9,12,7,6,4,5,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:47SOOO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s2;s7;s6s8;s9;s7;s2s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s1;s22;s22;;s23s25;s24s25;s25;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27653.inp" -scrdir="/scratch/" chk=000248315-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 000248315 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000044 0.078186 0.024942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2539.2775883350 326 760 326 103 103 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 47 47 47 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 0 374.3046999999997 AuxInfo=1/0/N:28,21,19,20,17,18,14,15,13,16,26,27,23,24,8,25,11,22,10,9,12,7,6,4,5,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:47SOOO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s2;s7;s6s8;s9;s7;s2s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s1;s22;s22;;s23s25;s24s25;s25;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.850010 0.000000 1.975473 4.994660 0.000000 1.616518 7.446206 2.928036 0.000000 1.617592 7.249199 2.925598 2.818027 0.000000 2.760060 4.229707 1.434722 3.309347 3.344828 0.000000 6.034284 1.490043 4.133065 6.884091 6.405255 3.725441 0.000000 4.688908 2.485311 2.727327 5.458372 5.318898 2.518802 1.545392 0.000000 3.996859 2.909241 2.287798 4.570252 4.515718 1.323308 2.517949 1.518233 0.000000 5.147488 2.488765 3.668468 5.491235 5.488477 2.401209 2.854301 2.556052 1.476026 0.000000 7.038003 2.427111 5.109604 7.955660 7.493683 5.006044 1.516407 2.547951 3.877833 4.316981 0.000000 6.443479 1.407335 4.787499 6.851323 6.775719 3.690738 2.445944 2.866169 2.501916 1.427085 3.723156 0.000000 5.330696 3.759973 4.294466 5.383606 5.546607 2.867056 4.261267 3.885535 2.543193 1.423222 5.733072 2.446795 0.000000 7.366233 3.678123 5.569934 8.494166 7.665151 5.702848 2.536619 3.416646 4.749289 5.363834 1.416041 4.901443 6.756953 0.000000 7.922704 2.832160 5.954637 8.658881 8.571268 5.834390 2.551663 3.345758 4.662786 4.956556 1.416726 4.176069 6.335753 2.445130 0.000000 7.618626 2.394633 6.084361 7.881446 7.875762 4.871369 3.707106 4.272051 3.806800 2.471764 4.813198 1.413197 2.829203 5.997838 5.069774 0.000000 6.693002 4.228427 5.695492 6.636713 6.832938 4.271053 5.086262 5.008109 3.825959 2.461171 6.491381 2.822828 1.405002 7.585187 6.958299 2.452571 0.000000 7.722917 3.693225 6.460150 7.786759 7.898577 5.099416 4.861820 5.160720 4.317597 2.844081 6.102850 2.438707 2.444794 7.257111 6.412850 1.407849 1.420229 0.000000 8.480927 4.823819 6.713886 9.610113 8.851643 6.982633 3.839206 4.632403 6.052081 6.685773 2.455771 6.139084 8.095443 1.412951 2.826955 7.159344 8.890692 8.477014 0.000000 8.971890 4.210248 7.039157 9.759639 9.649417 7.091859 3.846609 4.580948 5.984714 6.362243 2.452339 5.573809 7.746011 2.820990 1.412238 6.397525 8.359810 7.762741 2.445452 0.000000 9.225038 5.040461 7.374742 10.196350 9.777510 7.595938 4.353823 5.113828 6.580840 7.113982 2.838564 6.423352 8.530841 2.448462 2.451952 7.334029 9.235379 8.701893 1.413918 1.414742 0.000000 1.871374 7.709834 2.817703 2.867200 2.866268 4.109457 6.659132 5.291313 5.104557 6.464558 7.324228 7.602281 6.913173 7.421653 8.149104 8.899245 8.308880 9.206821 8.306102 8.966749 9.038701 0.000000 2.818737 8.126497 3.555438 4.107750 3.143670 4.853432 6.912176 5.731161 5.721922 7.108764 7.445534 8.154763 7.664007 7.277483 8.399205 9.489708 9.060675 9.889303 8.082187 9.109837 8.965531 1.404073 0.000000 2.820424 8.263297 3.544539 3.152959 4.112110 4.822257 7.286174 5.825968 5.745894 7.098431 7.833160 8.195199 7.553320 8.023504 8.453948 9.480149 8.924078 9.800610 8.786831 9.187155 9.341296 1.404206 2.476921 0.000000 4.667788 9.573439 5.211942 5.442509 5.439488 6.629805 8.345900 7.096573 7.377508 8.830884 8.562913 9.775180 9.488211 8.356882 9.244304 11.148136 10.889395 11.649932 8.843498 9.692616 9.502081 2.796504 2.467928 2.468170 0.000000 4.129137 9.066847 4.714409 5.244445 4.537295 6.090807 7.776956 6.635609 6.851934 8.287975 8.081120 9.244250 8.940303 7.770475 8.948143 10.616219 10.342770 11.108477 8.363628 9.473106 9.201409 2.406979 1.411567 2.837443 1.420694 0.000000 4.130083 9.187771 4.705983 4.545102 5.246317 6.066025 8.106687 6.716270 6.871395 8.278927 8.434797 9.279170 8.846545 8.464326 8.998510 10.607475 10.224583 11.030314 9.037707 9.546153 9.562989 2.406797 2.837094 1.411476 1.420857 2.445657 0.000000 6.184375 10.772867 6.652340 6.908754 6.905563 8.081776 9.501681 8.325721 8.750790 10.217853 9.537687 11.086451 10.939270 9.209495 10.140024 12.475568 12.337496 13.046412 9.499591 10.410891 10.101768 4.313259 3.855915 3.855915 1.516960 2.552301 2.552221 0.000000 6.007507 2.106291 4.265691 7.009492 6.093330 3.811813 1.110379 2.175235 2.759009 3.026860 2.168365 2.751140 4.304803 2.669569 3.428684 3.914313 5.118746 4.959343 4.068750 4.599591 4.859219 6.714729 6.811912 7.529479 8.482805 7.740964 8.371258 9.664846 0.000000 4.251596 3.443173 2.357774 5.262933 4.853583 2.700028 2.185724 1.104169 2.165436 3.451898 2.817009 3.893035 4.685464 3.243801 3.774328 5.305042 5.904374 6.159730 4.394316 4.801074 5.060474 4.554846 4.820769 5.164284 6.171105 5.648059 5.939937 7.367877 2.518841 0.000000 5.084084 2.761720 3.141942 5.626332 5.977452 3.053344 2.176452 1.108187 2.161459 3.039763 2.758391 3.218904 4.303122 3.797926 3.079455 4.525827 5.349852 5.436572 4.798534 4.254224 4.989184 5.539428 6.130812 5.810100 7.164192 6.919011 6.639757 8.328889 3.088754 1.777981 0.000000 4.593924 4.645900 3.922840 4.506706 4.784068 2.531906 4.902065 4.243812 2.748172 2.165439 6.381961 3.431306 1.094386 7.314299 7.056445 3.923359 2.180244 3.444365 8.666234 8.449335 9.171761 6.301446 7.119619 6.954128 8.984144 8.441190 8.303628 10.470174 4.896854 4.865014 4.673848 0.000000 6.965093 4.023973 5.313716 8.224749 7.058671 5.477424 2.737900 3.522591 4.664896 5.343545 2.179917 5.058579 6.664756 1.097495 3.440179 6.190845 7.552993 7.348290 2.177429 3.918419 3.441369 7.050755 6.764075 7.816521 8.061101 7.311057 8.282355 8.954889 2.443378 3.165338 4.167259 7.134848 0.000000 7.978293 2.515910 6.010450 8.526947 8.714637 5.716052 2.752598 3.396916 4.502831 4.583496 2.172637 3.714390 5.875792 3.433832 1.094795 4.466523 6.381156 5.774676 3.921506 2.182919 3.446718 8.361410 8.778504 8.591843 9.637636 9.409460 9.237388 10.600587 3.756547 4.078292 2.932173 6.651252 4.339875 0.000000 8.577431 2.576471 6.947852 8.892370 8.842087 5.819939 4.013597 4.852453 4.662564 3.450792 4.839971 2.162240 3.923042 6.013477 4.913741 1.094139 3.455334 2.190832 7.043051 6.125156 7.094513 9.762832 10.298913 10.321637 11.889085 11.366881 11.386893 13.164066 4.259572 5.878380 5.032780 5.017066 6.315861 4.289555 0.000000 7.097770 5.322905 6.359042 6.873519 7.161583 4.933130 6.153912 5.993436 4.710137 3.451032 7.575808 3.917518 2.170423 8.649485 8.045400 3.443468 1.094698 2.185665 9.968288 9.446639 10.327653 8.815640 9.615281 9.423878 11.482016 10.937660 10.771695 12.958112 6.140547 6.841269 6.325399 2.515423 8.574621 7.447246 4.363159 0.000000 8.759839 4.562436 7.545952 8.757429 8.896688 6.173957 5.823648 6.219653 5.412713 3.939536 6.979796 3.430078 3.437798 8.135072 7.197012 2.168872 2.186402 1.095459 9.307291 8.495240 9.470505 10.278041 10.969457 10.860532 12.738637 12.198068 12.101176 14.137364 5.904153 7.230412 6.456194 4.353084 8.253227 6.510814 2.524025 2.520401 0.000000 8.932152 5.783098 7.287577 10.168859 9.194087 7.664679 4.712131 5.452532 6.832128 7.534255 3.446297 7.056377 8.923610 2.177066 3.922638 8.087044 9.754523 9.380949 1.095706 3.440099 2.180181 8.621235 8.223473 9.153565 8.931289 8.389047 9.291271 9.474061 4.761944 5.056941 5.708027 9.443026 2.503894 5.017121 7.981713 10.817587 10.214803 0.000000 9.749839 4.859465 7.816415 10.421413 10.526878 7.843481 4.724961 5.376998 6.728393 7.021367 3.443397 6.168937 8.356964 3.916779 2.175464 6.861322 8.883857 8.211471 3.438903 1.095831 2.179152 9.728645 9.953011 9.829221 10.381250 10.275177 10.156439 11.046681 5.556722 5.678348 4.883190 9.089778 5.014169 2.513239 6.500265 9.953677 8.870875 4.346626 0.000000 10.157423 6.102826 8.344835 11.135975 10.731552 8.638477 5.449504 6.169265 7.651140 8.201388 3.934328 7.492692 9.617257 3.442159 3.444839 8.360976 10.307992 9.740299 2.180869 2.182059 1.095767 9.842625 9.713960 10.080300 10.059844 9.823284 10.180816 10.520949 5.934854 6.062609 5.990356 10.256128 4.346876 4.353225 8.062940 11.400982 10.478465 2.513620 2.512310 0.000000 2.930613 7.948038 3.629636 4.415485 2.689698 4.753142 6.718170 5.688921 5.596950 6.906939 7.329929 7.942430 7.432699 7.083451 8.419028 9.245719 8.799282 9.623316 7.968897 9.180188 8.978061 2.176873 1.094479 3.460016 3.467879 2.195117 3.931305 4.745701 6.445895 4.783611 6.270937 6.903903 6.431065 8.841685 10.054020 9.342907 10.688147 8.059507 10.095213 9.763632 0.000000 2.934266 8.191482 3.610820 2.707123 4.425187 4.697188 7.379074 5.855041 5.639723 6.888153 8.007218 8.014903 7.231148 8.378999 8.513751 9.228262 8.550796 9.462616 9.184773 9.313421 9.626263 2.177449 3.460283 1.094419 3.467845 3.931618 2.194677 4.745225 7.721099 5.375878 5.708838 6.601410 8.264134 8.512679 10.094533 8.994231 10.490988 9.660245 9.878755 10.394160 4.350085 0.000000 4.987342 9.585798 5.501371 6.212811 5.130352 6.837581 8.224263 7.227145 7.525705 8.947902 8.433772 9.839985 9.647363 7.945875 9.364209 11.217163 11.037962 11.758598 8.452518 9.802864 9.378692 3.402928 2.168707 3.933186 2.180433 1.095743 3.439574 2.756162 8.091562 6.182637 7.591222 9.187202 7.402718 9.925718 11.927392 11.655262 12.845579 8.336334 10.645926 9.940589 2.523358 5.027344 0.000000 4.988781 9.787642 5.488203 5.141339 6.216952 6.798009 8.771253 7.357751 7.556720 8.932569 9.027504 9.897689 9.492205 9.118251 9.448745 11.201934 10.840191 11.626674 9.606012 9.927081 9.999985 3.402741 3.932874 2.168465 2.180642 3.439602 1.095781 2.756038 9.138445 6.650399 7.133543 8.961433 9.039104 9.633349 11.960691 11.377016 12.681252 9.890794 10.440512 10.559649 5.027068 2.522479 4.346509 0.000000 6.679369 10.898057 6.979412 7.258230 7.588501 8.399611 9.676649 8.481579 8.993599 10.452399 9.620137 11.262964 11.214383 9.358592 10.075146 12.643567 12.594305 13.253326 9.556427 10.266321 10.012062 4.835782 4.613567 4.111638 2.179818 3.424815 2.721123 1.103582 9.958129 7.578602 8.341787 10.788758 9.230886 10.496254 13.296120 13.239224 14.336216 9.580367 10.807998 10.372105 5.574819 4.835360 3.746634 2.519909 0.000000 6.678533 10.844011 6.993033 7.592058 7.243637 8.421749 9.497867 8.453879 8.996249 10.470740 9.421114 11.258457 11.278004 8.934925 10.069617 12.664946 12.674333 13.313831 9.127209 10.247080 9.793136 4.835623 4.105669 4.618738 2.179798 2.712386 3.431633 1.103443 9.597635 7.433124 8.526313 10.872839 8.635337 10.633179 13.301669 13.345683 14.408925 8.982219 10.920651 10.150454 4.827115 5.581753 2.503487 3.757683 1.787983 0.000000 6.637586 11.705118 7.368570 7.257978 7.267170 8.776079 10.448923 9.237573 9.548076 10.999628 10.558380 11.941985 11.628277 10.237210 11.192316 13.317351 13.028825 13.814469 10.563775 11.498470 11.194723 4.804358 4.348863 4.336877 2.170811 3.084081 3.067432 1.107203 10.571815 8.291473 9.268754 11.080840 9.935073 11.630873 14.049025 13.587224 14.901551 10.520924 12.139518 11.620643 5.196070 5.178227 3.198614 3.170380 1.780034 1.780444 0.000000 C22H19NO4S 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 0 374.3046999999997 AuxInfo=1/0/N:28,21,19,20,17,18,14,15,13,16,26,27,23,24,8,25,11,22,10,9,12,7,6,4,5,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1,25.1/rA:47SOOO1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s2;s7;s6s8;s9;s7;s2s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s1;s22;s22;;s23s25;s24s25;s25;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1864190 0.0940704 0.0665635 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= 22155 NPrTT= 113219 LenC2= 17272 LenP2D= 51537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 308 308 308 308 309 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1600.86959176934 -1600.30717878068 0.562412988659 -1600.62135061881 -0.314171838129 -1600.65099870771 -0.029648088901 -1601.18887508631 -0.537876378599 -1601.56940414456 -0.380529058252 -1601.59084481686 -0.021440672298 -1601.60887780434 -0.018032987475 -1601.61292700691 -0.004049202578 -1601.61387548208 -0.000948475169 -1601.61443235650 -0.000556874415 -1601.61453792226 -0.000105565765 -1601.61456200940 -0.000024087140 -1601.61456451824 -0.000002508838 -1601.61455913321 0.000005385032 -1601.61454486880 0.000014264415 -1601.61457253784 -0.000027669040 -1601.61457802019 -0.000005482356 -1601.61457819750 -0.000000177307 -1601.61457820325 -0.000000005747 -1601.61457820359 -0.000000000340 -1601.61457820353 0.000000000059 -1601.61457820357 -0.000000000045 -1601.61457820357 0.000000000001 -1601.61457820 24 1.594651004535e+03 -8.829218746924e+03 3.093675575850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 939524096 MDV= 939305419 LenX= 939305419 LenY= 939198702 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523296 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 9.32D+02 1.78D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.95D+02 5.29D+00. 141 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.61D+00 2.33D-01. 141 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 6.20D-04 2.94D-03. 117 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.92D-07 3.36D-05. 16 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.33D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 5.87D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 700 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.106 49.724 341.043 14.105 3.657 205.178 648.668 42.574 644.606 48.080 17.342 494.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7467.100S 2018-01-27T17:45:18.000+01:00 -88.30639 -18.82620 -18.79474 -18.78863 -18.78843 -14.05132 -9.97465 -9.97462 -9.96804 -9.95698 -9.95280 -9.94837 -9.94818 -9.93899 -9.93881 -9.92245 -9.92233 -9.91826 -9.91644 -9.91340 -9.91279 -9.91174 -9.91127 -9.91116 -9.90867 -9.90588 -9.90575 -9.90279 -7.89799 -5.91807 -5.91611 -5.91487 -1.00238 -0.97394 -0.96666 -0.90155 -0.82151 -0.80307 -0.78807 -0.77066 -0.74614 -0.72686 -0.71398 -0.69137 -0.68039 -0.67510 -0.67148 -0.66950 -0.61874 -0.59937 -0.58735 -0.57437 -0.55525 -0.55056 -0.53953 -0.52779 -0.49903 -0.49268 -0.47360 -0.47140 -0.45826 -0.45468 -0.45020 -0.44008 -0.42881 -0.41792 -0.41266 -0.41132 -0.40879 -0.40797 -0.40334 -0.39925 -0.39832 -0.38816 -0.37980 -0.37863 -0.37457 -0.36866 -0.36672 -0.35376 -0.35171 -0.34698 -0.33557 -0.33425 -0.32575 -0.32380 -0.32004 -0.30958 -0.30682 -0.29075 -0.28487 -0.27150 -0.26705 -0.26632 -0.26137 -0.25833 -0.25493 -0.25152 -0.23362 -0.23149 -0.22425 -0.20923 -0.19266 -0.13988 -0.08995 -0.07923 -0.07225 -0.04647 -0.04324 -0.04298 -0.03024 -0.00193 0.00142 0.01293 0.04366 0.05606 0.06376 0.07424 0.08768 0.08882 0.09148 0.09845 0.10804 0.11181 0.11421 0.12175 0.12639 0.12798 0.13526 0.13705 0.13798 0.14017 0.14241 0.15078 0.15142 0.15687 0.15774 0.16050 0.16554 0.17574 0.17812 0.18050 0.19278 0.19563 0.20694 0.21476 0.22070 0.22496 0.22678 0.23650 0.24180 0.24285 0.25174 0.25926 0.26292 0.26830 0.27440 0.27642 0.27971 0.28519 0.29017 0.29123 0.29832 0.30793 0.31329 0.31636 0.32312 0.32456 0.32511 0.33473 0.33537 0.33809 0.34204 0.34323 0.34740 0.34925 0.35202 0.36220 0.36671 0.36806 0.37250 0.37583 0.37881 0.38226 0.38518 0.38885 0.38978 0.39181 0.39945 0.40086 0.40418 0.40648 0.40974 0.41258 0.41349 0.42628 0.42907 0.43776 0.44414 0.44565 0.44926 0.45568 0.46753 0.47310 0.48121 0.48600 0.49112 0.49588 0.50294 0.51217 0.52092 0.53402 0.56396 0.57193 0.58983 0.59222 0.59837 0.59978 0.60079 0.60453 0.60795 0.61033 0.62208 0.62574 0.63373 0.64270 0.64770 0.66287 0.67708 0.68765 0.69246 0.70068 0.71161 0.71260 0.71994 0.72585 0.74279 0.75848 0.76664 0.77679 0.79036 0.81045 0.83049 0.83781 0.85228 0.86524 0.86980 0.87923 0.90101 0.90993 0.91200 0.92284 0.93646 0.94126 0.95420 0.95605 0.96952 0.97781 0.98527 0.99063 0.99942 1.01402 1.02003 1.03264 1.04516 1.05667 1.06180 1.07070 1.09101 1.10786 1.13090 1.13856 1.14636 1.15219 1.16618 1.18958 1.20360 1.20825 1.22703 1.24780 1.25110 1.30707 1.31103 1.32052 1.33706 1.38041 1.39510 1.40966 1.42216 1.47464 1.47857 1.49912 1.67779 1.83024 5.05515 5.09284 5.14343 7.33401 22.26239 22.27724 22.36960 22.49478 22.50733 22.53313 22.53941 22.55078 22.57678 22.58296 22.59021 22.61126 22.62531 22.65425 22.66408 22.66656 22.67409 22.68370 22.70165 22.74656 22.77273 22.77986 31.50295 41.39805 41.40324 41.47099 41.57821 191.57003 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 S O O O O 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 1.017747 -0.289346 -0.378457 -0.486352 -0.488632 -0.011761 -0.194765 -0.532764 0.095048 0.204849 0.468652 0.192809 -0.360448 -0.435629 -0.379350 -0.376836 -0.247460 -0.211470 -0.225969 -0.227310 -0.238888 -0.076544 -0.234760 -0.230845 0.451114 -0.359262 -0.355154 -0.795839 0.237297 0.262774 0.263015 0.276031 0.233258 0.260081 0.253868 0.232005 0.231030 0.226857 0.226651 0.229246 0.284803 0.284878 0.247417 0.247717 0.232619 0.231733 0.246343 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 S O O O O N C C C C C C C C C C C C C C C C C C C C C C 1.017747 -0.289346 -0.378457 -0.486352 -0.488632 -0.011761 0.042531 -0.006976 0.095048 0.204849 0.468652 0.192809 -0.084417 -0.202372 -0.119269 -0.122968 -0.015455 0.019560 0.000888 -0.000659 -0.009642 -0.076544 0.050043 0.054034 0.451114 -0.111845 -0.107437 -0.085144 0.00000 1.10820707e+00 2.59663194e+00 -3.21305151e-01 3.87105976e+02 4.97240279e+01 3.41043371e+02 1.41048909e+01 3.65673242e+00 2.05178097e+02 -23.4596 -9.1533 -6.2463 -0.0008 0.0005 0.0010 2.1631 7.1872 9.0694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.4071 -5.7225 8.2662 17.7741 19.1700 39.4581 47.7064 50.2570 78.7582 80.5734 109.3891 120.0155 126.0433 129.4063 173.3394 203.3558 223.6541 240.3614 251.7613 263.5435 284.7407 297.6231 306.5165 319.1611 369.0044 381.0108 401.3014 402.5762 406.8884 416.2676 432.4942 451.8292 472.3378 503.8631 515.8188 530.9344 546.8554 558.9280 589.2637 590.1827 616.4034 620.7076 633.3898 666.3810 704.1253 704.7081 739.0945 750.3903 763.8244 770.6309 778.3823 790.6368 827.1417 833.4797 840.4377 848.9432 851.8575 856.3763 872.6396 894.6435 924.8419 961.8621 964.9038 965.3818 978.9195 982.1020 985.0633 989.9230 990.4008 992.2492 993.1978 997.2462 1025.5041 1027.9159 1045.0075 1049.5958 1053.4799 1063.0418 1083.1314 1113.8092 1121.0336 1165.7348 1172.8350 1177.9010 1185.4751 1186.6167 1203.2254 1219.0502 1220.3483 1244.9969 1265.9667 1298.7197 1312.1078 1322.8981 1331.8572 1353.5979 1382.6647 1385.3067 1387.9653 1393.9731 1400.6178 1434.4476 1439.5274 1445.7452 1470.1759 1471.4121 1472.4004 1474.7533 1485.4979 1547.5627 1578.4903 1593.8101 1594.2899 1595.6245 1616.3761 1617.5695 2970.5206 2982.4616 2994.3188 3065.5915 3066.1759 3096.0492 3115.6729 3128.1430 3136.0054 3139.7754 3141.3473 3141.5115 3151.0694 3155.7668 3164.9898 3165.0340 3167.2723 3168.0955 3174.7612 1.0170 3.8323 6.2567 5.2229 4.9110 5.3544 5.2053 5.9794 4.8160 5.7811 7.1201 4.1106 5.3813 6.7138 5.0594 8.2774 7.9702 6.4797 5.0980 6.3542 5.2573 5.1254 6.1104 6.4784 6.4129 3.5958 3.4206 3.2730 2.8698 7.2392 4.6204 8.3532 4.2075 3.1917 3.8332 3.9755 3.6947 5.3212 5.3901 5.2738 6.3822 6.9559 6.4900 6.4765 2.4547 2.2591 4.1346 3.3274 2.0824 1.4891 4.8151 5.5581 1.4274 4.6648 8.2341 1.2467 3.2747 1.4435 1.4525 3.3872 1.4549 1.4348 7.1397 1.3084 1.4645 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