Gaussian 09 GINC-KIMIK2019 CBGUSER 000224806 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 313.7166999999998 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,20,21,18,19,5,6,14,22,17,13,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:50ClSO1NCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s3s4;s2s13;s11;s12;s2;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19202.inp" -scrdir="/scratch/" chk=000224806.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 000224806 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 35 32 16 14 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 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 17 13 5 6 13 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 15 35 36 16 37 38 14 39 40 41 42 43 44 45 46 18 19 20 47 21 48 22 49 22 50 1.7271 1.8083 1.7605 1.2267 1.4908 1.4833 1.3935 1.5373 1.1105 1.1187 1.5378 1.1141 1.1149 1.5332 1.1091 1.106 1.5327 1.109 1.1074 1.5354 1.1069 1.1081 1.5356 1.1072 1.1073 1.5269 1.1081 1.1074 1.5267 1.1082 1.1078 1.5099 1.1097 1.1106 1.0959 1.0958 1.0963 1.0962 1.0959 1.096 1.3991 1.3966 1.3982 1.0915 1.3982 1.1022 1.3976 1.0893 1.397 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 A90 A91 14 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 15 15 35 10 10 10 16 16 37 3 3 4 2 2 2 13 13 39 11 11 11 41 41 42 12 12 12 44 44 45 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 13 13 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 4 14 14 13 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 104.9457 116.8402 118.7003 124.2205 110.7676 109.3607 108.7019 111.0161 109.8634 107.031 111.7371 108.6512 109.5497 110.2532 110.2676 106.2171 110.7428 109.4335 110.4991 110.0654 110.2167 105.7649 110.9437 110.1437 110.0873 110.2225 110.1941 105.0963 111.3472 110.2205 109.9255 109.7509 109.6226 105.8247 111.2586 110.1911 110.1472 109.6582 109.5597 105.8833 111.6452 109.7983 109.9551 109.6832 109.7368 105.8579 111.6615 109.8459 109.9256 109.7283 109.738 105.7722 119.8834 121.0996 118.986 107.4888 107.8911 111.7474 114.0659 109.536 106.1753 111.168 111.7103 111.6056 107.4179 107.3316 107.3725 111.1087 111.7285 111.691 107.34 107.3012 107.4323 116.4235 121.8817 121.6095 119.3602 120.9482 119.6915 119.3361 120.9154 119.7485 118.6345 120.6872 120.6779 118.729 120.4665 120.8037 118.7666 118.9062 122.3271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 17 17 17 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 3 3 3 4 4 4 2 2 19 19 2 2 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 39 40 18 19 7 23 24 7 23 24 8 25 26 8 25 26 3 14 3 14 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 39 40 2 39 40 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 1 21 1 21 1 20 1 20 -93.4525 143.1124 26.7569 -133.2356 50.0739 -84.5317 38.1378 154.67 100.8462 -136.4844 -19.9522 -84.1134 37.7502 153.3858 90.1808 -147.9556 -32.32 -2.2556 179.7449 -176.451 5.5494 178.3536 -60.1359 55.9353 56.6513 178.1618 -65.7671 -61.5393 59.9713 176.0424 179.8777 -57.8036 57.6336 58.9411 -178.7402 -63.303 -58.0328 64.2859 179.7231 179.8619 -58.0914 58.1805 58.7241 -179.2291 -62.9573 -57.5553 64.4914 -179.2367 179.7532 -58.3979 58.0591 57.4803 179.3292 -64.2138 -58.0648 63.7841 -179.759 179.9557 -58.1742 57.9089 57.6375 179.5076 -64.4093 -58.187 63.683 179.7662 179.9346 -58.0942 57.8957 57.7766 179.7478 -64.2623 -58.03 63.9412 179.9311 179.8542 -60.1667 60.0554 57.9178 177.8969 -61.881 -57.9734 62.0057 -177.7723 179.9983 -60.1497 60.2207 57.9594 177.8115 -61.8181 -57.8549 61.9971 -177.6325 81.8376 -158.5928 -39.7635 -100.188 19.3815 138.2109 -176.3197 3.7241 0.3805 -179.5757 176.6946 -3.3825 0.1749 -179.9022 -0.5828 179.659 179.374 -0.3843 -0.5063 179.8124 179.5699 -0.1114 -179.6809 0.2506 0.0773 -179.9911 -179.7691 0.2995 -0.0889 179.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 19306 NPrTT= 94072 LenC2= 15174 LenP2D= 44681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.55D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00215 0.00263 0.00282 0.00300 0.00304 0.00324 0.00397 0.00411 0.00436 0.00752 0.00823 0.00990 0.01717 0.01899 0.01929 0.02103 0.02115 0.02119 0.02122 0.02125 0.02132 0.02235 0.03412 0.03455 0.03465 0.03487 0.03491 0.03537 0.03546 0.04117 0.04288 0.04527 0.04750 0.04785 0.04790 0.04796 0.04814 0.04817 0.05345 0.05385 0.05492 0.05502 0.05551 0.05555 0.06637 0.07325 0.08121 0.08209 0.08349 0.08358 0.08372 0.08388 0.09296 0.09512 0.11480 0.11853 0.12148 0.12175 0.12224 0.12232 0.12249 0.12668 0.13013 0.13932 0.15652 0.15901 0.15988 0.15995 0.15999 0.16000 0.16001 0.16004 0.16012 0.16032 0.19211 0.20693 0.21721 0.21821 0.21904 0.21914 0.21978 0.22010 0.22101 0.22426 0.23018 0.23064 0.23917 0.24483 0.24808 0.24992 0.25699 0.27410 0.28152 0.28692 0.28809 0.28924 0.28997 0.29165 0.29419 0.29725 0.29819 0.30816 0.31177 0.31778 0.32086 0.32309 0.32539 0.32616 0.32658 0.32700 0.32793 0.32803 0.32806 0.32835 0.32870 0.32872 0.32898 0.32912 0.32927 0.33013 0.33138 0.33514 0.33581 0.34058 0.34105 0.34128 0.34135 0.34145 0.34171 0.34648 0.34781 0.34881 0.35218 0.41877 0.42116 0.43916 0.45045 0.45767 0.46083 0.47239 0.53563 0.75851 0.88111 RFO step: Lambda=-1.55767076D-08. 1 2 0.00164834 0.00000086 0.00000043 0.00000002 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 A85 A86 A87 A88 A89 A90 A91 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 D121 D122 D123 3.45176 3.59438 3.48215 2.41852 2.80896 2.79747 2.61393 2.92175 2.08992 2.08597 2.92703 2.09581 2.08513 2.91883 2.09090 2.09697 2.91933 2.09129 2.09461 2.92165 2.09903 2.09716 2.92228 2.09920 2.09809 2.91723 2.09504 2.09642 2.91727 2.09499 2.09576 2.89345 2.08179 2.07877 2.08905 2.09110 2.09071 2.08873 2.09093 2.09061 2.67818 2.67494 2.66842 2.06979 2.67312 2.07259 2.66188 2.06671 2.65926 2.06705 1.78714 2.03847 2.04945 2.19524 1.96021 1.88789 1.88680 1.92396 1.91034 1.89309 1.98645 1.88442 1.91673 1.90949 1.90124 1.86140 1.95926 1.89184 1.91243 1.91657 1.91095 1.87061 1.95115 1.89860 1.91417 1.92052 1.91023 1.86725 1.96954 1.91502 1.90917 1.90455 1.90539 1.85672 1.97060 1.91538 1.91056 1.90462 1.90294 1.85620 1.97102 1.90339 1.90577 1.91316 1.91171 1.85517 1.97000 1.90410 1.90560 1.91283 1.91294 1.85479 2.11981 2.08052 2.08267 2.00867 1.82394 1.87057 1.97861 1.87857 1.89870 1.94551 1.93788 1.93769 1.88111 1.88062 1.87823 1.94432 1.93871 1.93712 1.88115 1.88088 1.87891 2.02785 2.15497 2.10012 2.09767 2.10125 2.08417 2.08699 2.11653 2.07958 2.07341 2.10300 2.10669 2.08328 2.09426 2.10557 2.07660 2.08185 2.12474 -1.51003 2.59165 0.57841 -2.71417 0.45103 -1.65015 0.47705 2.52363 1.49795 -2.65803 -0.61145 -1.34983 0.77362 2.79678 1.78463 -2.37510 -0.35194 0.04246 -3.07809 -3.09197 0.07067 3.09864 -1.06453 0.97145 0.99210 3.11212 -1.13509 -1.08875 1.03128 3.06725 3.12135 -1.03746 0.99930 1.01186 3.13624 -1.11019 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0.00010 0.00009 0.00002 -0.00003 0.00007 0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00010 -0.00006 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00008 -0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00007 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00009 -0.00006 -0.00004 -0.00002 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0.00025 0.00026 0.00024 0.00002 0.00000 0.00003 0.00004 0.00002 0.00005 -0.00005 0.00001 -0.00001 0.00004 0.00004 0.00022 0.00000 0.00018 0.00002 0.00005 -0.00004 0.00000 0.00001 0.00005 -0.00017 -0.00013 -0.00007 -0.00001 -0.00011 -0.00004 0.00006 0.00000 0.00002 -0.00004 0.00000 -0.00012 -0.00010 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 -0.00003 -0.00006 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00001 0.00007 0.00013 -0.00009 -0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00002 -0.00003 -0.00006 0.00005 -0.00007 0.00013 -0.00006 0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00008 -0.00012 0.00008 -0.00004 -0.00005 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00012 -0.00018 0.00009 0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00013 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00079 0.00080 0.00090 -0.00058 -0.00060 -0.00096 -0.00098 -0.00099 -0.00065 -0.00067 -0.00067 0.00014 0.00029 0.00031 -0.00020 -0.00005 -0.00003 0.00006 0.00003 0.00040 0.00038 0.00051 0.00046 0.00051 0.00049 0.00043 0.00049 0.00056 0.00051 0.00057 0.00056 0.00048 0.00050 0.00044 0.00036 0.00039 0.00038 0.00030 0.00033 -0.00013 -0.00012 -0.00012 -0.00010 -0.00008 -0.00008 -0.00015 -0.00013 -0.00014 0.00070 0.00067 0.00069 0.00083 0.00080 0.00082 0.00083 0.00080 0.00082 0.00006 0.00005 0.00003 0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 0.00040 0.00041 0.00038 0.00040 0.00041 0.00038 0.00040 0.00041 0.00038 0.00006 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00046 0.00047 0.00045 0.00046 0.00047 0.00045 0.00044 0.00045 0.00044 0.00020 0.00007 0.00003 0.00022 0.00009 0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00003 0.00009 -0.00005 0.00007 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00008 -0.00007 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 3.45175 3.59426 3.48206 2.41852 2.80898 2.79748 2.61391 2.92173 2.08992 2.08599 2.92699 2.09580 2.08512 2.91882 2.09089 2.09697 2.91933 2.09130 2.09461 2.92164 2.09904 2.09717 2.92226 2.09922 2.09808 2.91721 2.09505 2.09643 2.91724 2.09500 2.09577 2.89344 2.08180 2.07880 2.08905 2.09111 2.09072 2.08873 2.09095 2.09061 2.67824 2.67491 2.66837 2.06980 2.67312 2.07258 2.66192 2.06672 2.65923 2.06706 1.78721 2.03860 2.04936 2.19520 1.96026 1.88791 1.88683 1.92391 1.91032 1.89306 1.98640 1.88446 1.91666 1.90962 1.90118 1.86142 1.95921 1.89185 1.91243 1.91655 1.91097 1.87065 1.95123 1.89848 1.91425 1.92048 1.91018 1.86729 1.96953 1.91504 1.90915 1.90456 1.90540 1.85672 1.97054 1.91541 1.91057 1.90460 1.90297 1.85620 1.97103 1.90337 1.90577 1.91316 1.91172 1.85516 1.97001 1.90410 1.90556 1.91283 1.91297 1.85478 2.11979 2.08053 2.08268 2.00879 1.82376 1.87067 1.97865 1.87854 1.89866 1.94549 1.93789 1.93768 1.88112 1.88062 1.87823 1.94433 1.93871 1.93713 1.88115 1.88089 1.87890 2.02774 2.15510 2.10010 2.09767 2.10124 2.08418 2.08699 2.11652 2.07959 2.07342 2.10300 2.10667 2.08329 2.09424 2.10558 2.07659 2.08188 2.12471 -1.50923 2.59246 0.57930 -2.71475 0.45044 -1.65111 0.47608 2.52264 1.49731 -2.65869 -0.61213 -1.34970 0.77392 2.79709 1.78443 -2.37514 -0.35197 0.04252 -3.07805 -3.09157 0.07105 3.09915 -1.06407 0.97196 0.99259 3.11256 -1.13460 -1.08819 1.03179 3.06782 3.12190 -1.03698 0.99980 1.01231 3.13661 -1.10980 -1.01638 1.10792 -3.13849 3.12624 -1.02909 1.00153 1.02048 -3.13485 -1.10423 -1.02893 1.09893 3.12955 -3.12400 -0.99513 1.03588 1.04761 -3.10671 -1.07569 -0.99955 1.12932 -3.12285 3.13064 -1.02104 0.99925 0.99689 3.12839 -1.13450 -1.02572 1.10578 3.12607 -3.13010 -0.99919 1.02094 1.01815 -3.13413 -1.11400 -1.00252 1.12839 -3.13466 3.14022 -1.04536 1.04338 1.01423 3.11183 -1.08262 -1.01492 1.08269 -3.11176 3.14117 -1.04459 1.04516 1.01518 3.11260 -1.08083 -1.01403 1.08339 -3.11004 1.79783 -2.38702 -0.28635 -1.36431 0.73403 2.83470 -3.11688 0.03905 0.00192 -3.12534 3.13074 0.00321 0.01368 -3.11385 -0.01316 -3.14040 3.11424 -0.01300 -0.01772 3.13739 3.11010 -0.01797 -3.13078 0.00906 -0.00357 3.13627 -3.13692 0.00643 -0.00894 3.13441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.006537 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.910624e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 17 13 5 6 13 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 15 35 36 16 37 38 14 39 40 41 42 43 44 45 46 18 19 20 47 21 48 22 49 22 50 1.8266 1.9021 1.8427 1.2798 1.4864 1.4804 1.3832 1.5461 1.1059 1.1039 1.5489 1.1091 1.1034 1.5446 1.1065 1.1097 1.5448 1.1067 1.1084 1.5461 1.1108 1.1098 1.5464 1.1109 1.1103 1.5437 1.1086 1.1094 1.5438 1.1086 1.109 1.5311 1.1016 1.1 1.1055 1.1066 1.1064 1.1053 1.1065 1.1063 1.4172 1.4155 1.4121 1.0953 1.4146 1.0968 1.4086 1.0937 1.4072 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 A90 A91 14 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 15 15 35 10 10 10 16 16 37 3 3 4 2 2 2 13 13 39 11 11 11 41 41 42 12 12 12 44 44 45 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 13 13 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 4 14 14 13 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 102.3956 116.7958 117.4249 125.7781 112.3117 108.1682 108.1059 110.2345 109.4545 108.4662 113.8154 107.9691 109.8205 109.4059 108.9328 106.6503 112.2572 108.3944 109.5744 109.8116 109.4893 107.1779 111.7927 108.7819 109.6739 110.0379 109.4479 106.9853 112.8465 109.7227 109.3873 109.1229 109.171 106.3824 112.9069 109.7431 109.4668 109.1265 109.0304 106.3526 112.9311 109.056 109.1926 109.6162 109.5328 106.2935 112.8729 109.0967 109.1828 109.5969 109.6033 106.2716 121.456 119.2051 119.3281 115.0885 104.5042 107.1759 113.3658 107.6344 108.7877 111.4694 111.0325 111.0214 107.7795 107.7517 107.6146 111.4014 111.0801 110.989 107.7818 107.7667 107.6535 116.1874 123.4708 120.328 120.1879 120.3927 119.4144 119.5755 121.2685 119.1513 118.7974 120.4929 120.7045 119.3629 119.9923 120.6403 118.9804 119.2811 121.7384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 17 17 17 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 3 3 3 4 4 4 2 2 19 19 2 2 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 39 40 18 19 7 23 24 7 23 24 8 25 26 8 25 26 3 14 3 14 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 39 40 2 39 40 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 1 21 1 21 1 20 1 -86.5182 148.4907 33.1402 -155.5106 25.8424 -94.5467 27.3331 144.5933 85.8265 -152.2937 -35.0335 -77.3398 44.3254 160.2434 102.2519 -136.0829 -20.1649 2.4328 -176.3614 -177.1566 4.0492 177.5387 -60.9928 55.6598 56.8431 178.3116 -65.0358 -62.3808 59.0877 175.7403 178.8402 -59.4419 57.2554 57.9754 179.6934 -63.6093 -58.256 63.4619 -179.8408 179.1281 -58.9557 57.3905 58.4746 -179.6092 -63.2631 -58.9445 62.9717 179.3179 -179.0326 -57.0556 59.312 59.9757 -178.0473 -61.6797 -57.3176 64.6594 -178.973 179.3692 -58.5042 57.2513 57.1157 179.2423 -65.0023 -58.7711 63.3555 179.1109 -179.3645 -57.2727 58.4738 58.3123 -179.5958 -63.8494 -57.4631 64.6288 -179.6248 179.9181 -59.8984 59.7775 58.1064 178.2899 -62.0342 -58.1551 62.0284 -178.2957 179.9496 -59.8775 59.8575 58.1393 178.3122 -61.9527 -58.1251 62.0477 -178.2172 102.9965 -136.7705 -16.4082 -78.1818 42.0512 162.4134 -178.5829 2.2368 0.1095 -179.0708 179.3798 0.1791 0.7865 -178.4143 -0.7558 -179.9325 178.4326 -0.7442 -1.0181 179.7548 178.1997 -1.0274 -179.3775 0.521 -0.2025 179.6959 -179.7331 0.3687 -0.5112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.7166999999998 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,20,21,18,19,5,6,14,22,17,13,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:50ClSO1NCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s3s4;s2s13;s11;s12;s2;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.238377 0.000000 6.909178 3.283762 0.000000 8.802061 3.556654 2.269374 0.000000 9.509839 4.792258 2.731983 1.490840 0.000000 9.722217 3.853966 3.646715 1.483268 2.533676 0.000000 10.445592 5.963308 3.548924 2.492243 1.537321 3.282638 0.000000 9.876163 3.816551 4.411172 2.500903 3.294070 1.537824 4.387940 0.000000 11.371981 7.250381 4.632767 3.847264 2.526590 4.616306 1.533202 5.487860 0.000000 11.027204 4.820164 5.847566 3.851622 4.635972 2.529635 5.496620 1.532686 6.563704 0.000000 12.428652 8.466185 5.748633 5.026093 3.895544 5.671614 2.534143 6.708758 1.535368 7.636819 0.000000 11.448612 5.419131 6.842026 5.033194 5.691606 3.897017 6.719959 2.532576 7.640873 1.535606 8.812034 0.000000 7.470862 2.681568 1.226661 1.393548 2.481931 2.543018 3.396982 3.380007 4.720139 4.734333 5.842897 5.814795 0.000000 7.008163 1.808306 2.387015 2.502209 3.870528 2.963461 4.693318 3.653379 6.115240 4.718981 7.139068 5.766012 1.509896 0.000000 13.457237 9.750426 6.950741 6.343554 5.059988 7.005565 3.894172 7.890822 2.533400 8.807494 1.526870 9.862924 7.160006 8.526553 0.000000 12.705933 6.664117 8.241697 6.349173 7.029876 5.063295 7.907345 3.892936 8.817185 2.533664 9.868403 1.526653 7.155009 6.969676 10.908209 0.000000 4.481043 1.760549 3.588581 4.760509 5.800823 5.397797 6.906188 5.481736 8.095163 6.568283 9.277957 7.105285 3.555216 2.830483 10.502897 8.362790 0.000000 3.989570 2.692444 4.982875 6.053937 7.153110 6.523772 8.272567 6.465540 9.482950 7.371739 10.663945 7.746123 4.894641 3.967501 11.899620 8.882301 1.399099 0.000000 3.991130 2.765388 3.056449 4.812675 5.588039 5.780468 6.592278 6.052947 7.639961 7.322502 8.779163 7.955729 3.502023 3.253910 9.919106 9.307130 1.396610 2.440549 0.000000 2.694335 4.003879 5.774071 7.168151 8.155718 7.783680 9.233007 7.775814 10.367307 8.741867 11.520863 9.095160 5.921148 5.118244 12.702739 10.247781 2.414657 1.398168 2.816782 0.000000 2.695713 4.053147 4.218159 6.151755 6.820604 7.169405 7.757415 7.436481 8.707811 8.701148 9.795266 9.277329 4.828443 4.582031 10.863058 10.621233 2.412236 2.815071 1.398196 2.448056 0.000000 1.727095 4.511765 5.435336 7.182723 7.986867 8.035113 8.982198 8.171221 9.998718 9.306078 11.106332 9.759801 5.866492 5.340061 12.208670 11.018900 2.753948 2.404390 2.405034 1.397615 1.396970 0.000000 10.184428 5.213227 3.650389 2.133928 1.110543 2.657515 2.195726 2.966728 2.764021 4.210116 4.200220 5.093345 3.292610 4.558180 5.184650 6.421721 6.367347 7.664355 6.275779 8.722020 7.528888 8.637788 0.000000 8.851256 4.788613 2.305952 2.131557 1.118669 3.428695 2.187109 4.011210 2.789039 5.465018 4.208900 6.378712 2.554621 4.051049 5.208912 7.799163 5.498699 6.876391 5.063800 7.740959 6.183083 7.419028 1.792333 0.000000 10.737293 4.960989 4.358593 2.120901 2.641364 1.114086 2.942233 2.189121 4.165377 2.775827 5.052597 4.204672 3.374249 3.934708 6.371316 5.198249 6.472095 7.619359 6.772243 8.865056 8.145162 9.068687 2.623168 3.716326 0.000000 9.546457 3.636126 3.915966 2.132999 3.430778 1.114858 3.987713 2.189886 5.434454 2.769071 6.340433 4.197762 2.712047 2.576014 7.758143 5.189298 5.193949 6.208682 5.720926 7.496492 7.094276 7.851797 3.730095 4.252144 1.782651 0.000000 9.945930 5.903187 3.198165 2.741169 2.174373 3.722592 1.109057 4.996910 2.178878 6.143386 2.774385 7.437258 3.229793 4.454229 4.194667 8.631568 6.647634 8.013321 6.215708 8.885503 7.297885 8.547977 3.105964 2.515386 3.541994 4.187337 0.000000 11.128565 6.232621 4.248769 2.723419 2.185717 3.005697 1.105976 4.211977 2.178498 5.062968 2.766190 6.386640 3.811114 4.879306 4.189373 7.423831 7.360906 8.676492 7.217624 9.729934 8.448932 9.603985 2.581112 3.109106 2.345478 3.613197 1.766267 0.000000 8.965844 2.914054 4.161146 2.747698 3.717750 2.183870 4.988320 1.108961 6.125382 2.180361 7.421000 2.764864 3.179223 3.211714 8.608628 4.188880 4.578337 5.478623 5.272019 6.793525 6.629364 7.261192 3.536545 4.186804 3.109190 2.559317 5.458395 4.981839 0.000000 10.219683 4.449003 4.585093 2.744876 3.024334 2.181998 4.215486 1.107428 5.055104 2.178846 6.374184 2.768447 3.760721 4.368413 7.404649 4.190209 5.981758 7.026719 6.394680 8.270054 7.741073 8.556840 2.370035 3.661528 2.550500 3.108219 4.991502 4.167186 1.759513 0.000000 11.954837 7.539068 5.233086 4.135996 2.760427 4.676281 2.179207 5.294048 1.106856 6.261971 2.175101 7.202274 5.193284 6.570581 2.762319 8.333207 8.517702 9.881738 8.166354 10.827922 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9.051743 2.195046 3.458353 1.096767 3.938466 2.171481 3.425393 5.490889 4.184107 5.937615 4.981647 5.096501 6.194966 4.853591 5.840461 7.270787 6.360886 7.538208 6.811310 7.416930 8.198946 7.234665 7.931347 3.820789 2.374405 9.754776 9.446504 8.772968 9.719791 9.626950 9.056291 4.368198 0.000000 2.926861 4.956491 7.152646 8.075365 9.084331 8.455255 10.257388 8.266011 11.411420 9.060728 12.629366 9.283062 7.104646 6.303710 13.830500 10.311807 3.446493 2.181122 3.935681 1.093655 3.449156 2.180246 9.559315 8.686208 9.555810 8.105156 9.969801 10.724185 7.216326 8.815578 11.813388 11.132203 10.092287 8.724014 12.402097 13.005761 8.368108 9.790692 7.037899 6.031344 14.698318 14.199995 13.646775 10.635101 11.248811 10.025026 2.505002 5.032066 0.000000 2.931528 5.053947 4.462898 6.387768 6.909073 7.462459 7.741756 7.778732 8.621378 9.105964 9.642887 9.744062 5.185313 5.128801 10.686123 11.127785 3.438200 3.923212 2.178158 3.449095 1.093834 2.178461 7.682181 6.188056 8.407212 7.439912 7.193908 8.502669 7.004587 8.032026 9.277369 8.096062 9.890224 9.079251 9.210301 10.254557 9.143126 9.957685 6.170831 4.539884 11.466527 11.256788 10.309242 11.669302 11.808874 11.124362 5.018327 2.495680 4.350302 0.000000 0.2185460 0.0950814 0.0701581 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= 259 259 260 261 262 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 94072 LenC2= 15155 LenP2D= 44546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.66D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 259 259 259 260 260 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1688.94868962903 -1688.97056899930 -0.021879370271 -1689.29511158808 -0.324542588783 -1688.13010875949 1.165002828590 -1689.37838435793 -1.248275598438 -1689.49898760086 -0.120603242929 -1689.50292296376 -0.003935362897 -1689.50332929275 -0.000406328994 -1689.50342352151 -0.000094228759 -1689.50343191348 -0.000008391969 -1689.50353540744 -0.000103493955 -1689.50353548021 -0.000000072775 -1689.50353558104 -0.000000100826 -1689.50353600210 -0.000000421061 -1689.50353604429 -0.000000042190 -1689.50353604573 -0.000000001444 -1689.50353604585 -0.000000000115 -1689.50353604592 -0.000000000077 -1689.50353604593 -0.000000000001 -1689.50353605 19 1.683779344062e+03 -7.963674140782e+03 2.594527955035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93795037e+00 -1.23614730e-01 -7.67168933e-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 48 49 50 17 16 8 7 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 1 1 1 1 1 1 1 1 0.045081524 0.003772492 0.010882885 -0.025691736 -0.038153387 0.008629351 0.046670664 0.043339544 0.031321912 -0.003392982 -0.005588638 -0.001037294 0.008835019 -0.003621524 0.000783107 0.004188919 0.004663740 -0.001052749 0.003280047 -0.000325725 0.002916286 0.000490791 -0.000700744 -0.001973195 0.000575268 0.001116453 -0.003907592 0.000665695 -0.000628318 0.004211807 0.000287833 0.000901213 -0.000309305 0.000096790 -0.001060980 0.000746477 -0.050214672 -0.014729683 -0.029032606 -0.006429499 0.014487399 -0.027695441 -0.001811420 0.005602961 -0.002009383 -0.002717462 -0.005319698 0.002855979 0.008263774 0.001232548 -0.000247176 0.003945762 -0.009116524 -0.000237679 -0.001305379 0.017062868 0.003664970 0.001630759 -0.006125183 0.000121855 -0.000245986 0.005239431 -0.000253565 -0.020221368 -0.002241988 -0.004994684 0.000154737 -0.000293324 -0.002948939 -0.004941454 -0.003912859 -0.007677027 0.003309581 -0.001785620 0.002036952 -0.005347486 0.002385236 0.005673047 0.000297327 -0.000776028 0.002374552 -0.002823654 -0.000983049 0.000067358 0.000205318 0.000373929 -0.002648028 -0.001695516 0.001444789 -0.000673769 -0.002353646 -0.000739100 0.000131560 0.001292471 0.000423838 -0.000294744 -0.001803597 0.001198345 0.000322962 0.001439893 -0.001140739 -0.000827433 0.001013884 -0.000577119 0.000430850 -0.000916473 -0.001290918 -0.000110395 0.000830501 0.000370955 -0.000819404 -0.000386566 0.001374402 0.000000255 0.005000000 0.000367611 0.005420396 -0.001790954 -0.001593255 0.006945045 -0.002157074 0.005634607 -0.003260590 -0.005447043 -0.002882963 0.003267995 0.004895111 0.001564441 0.004113852 -0.002107152 -0.004902207 0.003772414 -0.005274847 0.004122640 -0.001653539 0.003117399 -0.002432219 -0.005457806 -0.001863218 -0.001079666 -0.001182317 0.001527647 -0.004558481 -0.001040277 0.002403685 -0.002107683 -0.000173531 0.001438787 0.001988176 0.000826597 0.050214672 0.010318133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1689.52603984792 -1689.52605962470 -0.000019776780 -1689.52605962064 0.000000004057 -1689.52605972135 -0.000000100709 -1689.52605973730 -0.000000015948 -1689.52605974259 -0.000000005289 -1689.52605974286 -0.000000000273 -1689.52605974281 0.000000000049 -1689.52605974285 -0.000000000040 -1689.52605974 9 1.682721251009e+03 -7.918382718043e+03 2.572367365622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697840 -88.100370 -18.734257 -14.039445 -10.004027 -9.963875 -9.946887 -9.946741 -9.945388 -9.931882 -9.921968 -9.921152 -9.919040 -9.912592 -9.900928 -9.899607 -9.896236 -9.895404 -9.893287 -9.892055 -9.885395 -9.881788 -9.176861 -7.701237 -7.002586 -6.988898 -6.988600 -5.724766 -5.719576 -5.710238 -0.947667 -0.859129 -0.808711 -0.768977 -0.736095 -0.732434 -0.723083 -0.690740 -0.689873 -0.683129 -0.666618 -0.625276 -0.623454 -0.599162 -0.563979 -0.557923 -0.552374 -0.530034 -0.523753 -0.517829 -0.488785 -0.470454 -0.454381 -0.442779 -0.429386 -0.423715 -0.422955 -0.414283 -0.405068 -0.395202 -0.390269 -0.388489 -0.381919 -0.376457 -0.373074 -0.367206 -0.366344 -0.354606 -0.350617 -0.343672 -0.341847 -0.332294 -0.330085 -0.325245 -0.321746 -0.309682 -0.304630 -0.297767 -0.296389 -0.294620 -0.291325 -0.290981 -0.287756 -0.284610 -0.282751 -0.278731 -0.264207 -0.243255 -0.237797 -0.209138 -0.208143 -0.189314 -0.056360 -0.049192 -0.040183 -0.010602 0.006534 0.024024 0.069181 0.078002 0.079389 0.081884 0.087363 0.087491 0.091501 0.097113 0.104207 0.114504 0.118674 0.123565 0.126263 0.136565 0.140579 0.143711 0.147190 0.148849 0.150012 0.153794 0.158149 0.160011 0.167066 0.169056 0.172531 0.174257 0.175902 0.177481 0.181085 0.188193 0.190207 0.196687 0.202610 0.204307 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22403 0.97452 1.01053 1.08687 0.92898 1.78552 1.80325 1.79882 0.22875 0.22730 0.22812 0.70288 0.92932 0.86782 0.64233 0.97290 0.91033 0.74105 1.22733 0.97814 1.00742 1.07847 0.86302 1.79533 1.79449 1.80505 0.21119 0.21196 0.21001 0.66181 0.64369 0.78238 0.49834 0.53945 0.76583 1.13251 0.85921 0.96723 0.87724 1.19646 1.08272 1.09906 0.37974 0.32543 0.38540 1.15922 0.83106 0.82241 0.69969 0.96263 1.01431 1.09340 0.02153 0.18830 0.30554 1.17432 0.81417 0.73278 0.65226 0.93359 0.82800 0.87184 0.18636 0.05871 0.13788 1.17433 0.81417 0.73196 0.65956 0.87493 0.85168 0.90458 0.12299 0.10347 0.14993 1.17430 0.81421 0.72573 0.61306 0.91878 0.85924 0.87973 0.17546 0.05816 0.14323 1.17429 0.81421 0.72498 0.61670 0.91203 0.87220 0.87582 0.15444 0.09054 0.12114 1.17431 0.81426 0.72435 0.61439 0.90540 0.86563 0.88099 0.16144 0.05895 0.13884 1.17431 0.81426 0.72429 0.61331 0.89111 0.87758 0.88330 0.12811 0.08489 0.14054 1.17431 0.81428 0.72458 0.60863 0.90767 0.86102 0.88064 0.17402 0.07333 0.14175 1.17431 0.81428 0.72455 0.60937 0.89660 0.87375 0.87964 0.14308 0.09920 0.14551 1.17454 0.81417 0.78903 0.22410 0.84211 0.83616 0.80516 0.02950 0.04655 0.13613 1.17432 0.81410 0.71360 0.86494 0.95592 0.80662 0.89069 0.31527 0.11391 0.20996 1.17426 0.81436 0.72496 0.68490 0.90721 0.89291 0.89955 0.21468 0.18380 0.19842 1.17426 0.81437 0.72493 0.68503 0.89538 0.89462 0.91014 0.19077 0.18729 0.21722 1.17445 0.81404 0.74543 0.62750 0.81657 0.93728 0.81203 0.04230 -0.04119 0.22066 1.17438 0.81412 0.75389 0.52876 0.87943 0.92923 0.80437 0.03946 0.12807 0.19682 1.17438 0.81405 0.75433 0.55077 0.89449 0.94249 0.77990 0.00432 0.10467 0.15945 1.17439 0.81411 0.75509 0.51031 0.89399 0.92395 0.79629 0.07347 0.07840 0.18570 1.17439 0.81408 0.75404 0.52874 0.88792 0.92903 0.79686 0.05504 0.09236 0.20781 1.17450 0.81402 0.75149 0.63184 0.76180 0.95266 0.81839 0.00707 -0.02050 0.20005 0.51616 0.28290 0.50869 0.23395 0.51383 0.27049 0.51753 0.26912 0.51180 0.25395 0.51359 0.30123 0.50995 0.26116 0.51386 0.29464 0.51345 0.30388 0.51274 0.28934 0.51309 0.30448 0.51316 0.29524 0.51386 0.28249 0.51426 0.29129 0.51371 0.28138 0.51407 0.28879 0.50874 0.21430 0.50354 0.18229 0.51117 0.27165 0.51094 0.28036 0.51073 0.27604 0.51106 0.26981 0.51090 0.27970 0.51082 0.27740 0.51348 0.23784 0.50379 0.18253 0.51143 0.23209 0.51101 0.23011 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 50 Cl S O N 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 H H H H H H H H -0.066068 0.185031 -0.304996 -0.098078 -0.389906 -0.387601 -0.361897 -0.356338 -0.338564 -0.331697 -0.360225 -0.360292 0.302546 -0.859326 -0.695051 -0.694012 -0.149065 -0.248522 -0.178843 -0.205702 -0.240250 -0.091322 0.200937 0.257363 0.215681 0.213355 0.234252 0.185175 0.228895 0.191504 0.182673 0.197915 0.182424 0.191596 0.203650 0.194453 0.204910 0.197141 0.276952 0.314167 0.217180 0.208696 0.213226 0.219129 0.209401 0.211789 0.248674 0.313681 0.256478 0.258880 0.00000 -2.13450444e+00 -2.54453844e-01 -7.02592223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4254 -0.6468 -1.7858 5.7482 -159.7616 -145.4999 -149.5149 -1.0962 -2.8549 1.6065 -8.1695 6.0922 2.0772 -1.0962 -2.8549 1.6065 -240.5710 80.7270 30.2961 -17.1703 57.3352 -11.4575 -49.2573 46.1729 18.9839 9.9532 -12707.5907 -7438.0966 -910.6139 1686.7894 -797.0379 1360.1748 67.9107 -651.7953 116.7958 -3159.9605 -2208.8537 -1450.6055 65.8051 -196.7182 557.3629 0 -1689.5260597 3.209E-9 9.5E-6 -6.0737911,4.5294333,1.5443579,-0.8149973,-2.1225229,1.194357 C01 [X(C18H28Cl1N1O1S1)] -2.1345044 -0.2544538 -0.7025922 @ -0.000007442 -0.000005934 0.000015233 0.000017002 0.000002032 0.000003551 0.000000361 -0.000003301 0.000013811 -0.000010200 -0.000009195 -0.000008612 0.000014190 0.000006581 -0.000002469 0.000004445 -0.000005053 -0.000000683 0.000004887 0.000005470 0.000002030 -0.000001301 0.000009904 -0.000006230 0.000002260 -0.000002822 -0.000000292 0.000002218 -0.000004847 -0.000004885 -0.000002047 0.000004380 0.000005840 -0.000005879 -0.000001009 -0.000013034 0.000001522 0.000002520 0.000001456 -0.000005809 0.000001940 0.000010155 0.000001842 -0.000002696 0.000000292 0.000005607 0.000001118 -0.000013035 -0.000040991 0.000035801 -0.000008561 0.000033326 -0.000019919 0.000024206 0.000016765 -0.000005767 0.000008156 -0.000035997 -0.000007199 -0.000006727 -0.000010049 -0.000014922 0.000005498 0.000008751 0.000016522 0.000018949 -0.000003616 0.000003161 -0.000006217 -0.000003758 0.000000778 0.000010045 0.000006566 0.000004228 -0.000009172 0.000003619 0.000001124 0.000003801 0.000000760 0.000000961 0.000008413 -0.000000360 0.000000472 0.000000645 0.000007993 -0.000001966 -0.000009450 -0.000006224 -0.000008147 -0.000004822 -0.000003961 -0.000001543 0.000000794 0.000000252 -0.000002381 0.000004275 -0.000001777 0.000004336 -0.000012994 0.000000903 0.000001732 -0.000009901 0.000005102 0.000001476 0.000005008 0.000002174 0.000000749 -0.000001237 -0.000000955 -0.000001289 -0.000011123 -0.000003083 -0.000000218 -0.000009864 0.000009143 -0.000007891 0.000004322 0.000010548 0.000007167 0.000002085 0.000001310 0.000000663 0.000000688 -0.000003329 -0.000002405 0.000002318 0.000000886 -0.000001025 0.000006990 -0.000003684 0.000000048 -0.000015565 -0.000002804 0.000004362 -0.000020939 0.000002397 0.000000043 -0.000017105 -0.000002234 -0.000001805 -0.000000180 -0.000007548 -0.000003291 0.000011582 0.000001308 -0.000004406 0.000008226 -0.000003090 0.000001459 0.000014726 313.7166999999998 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,20,21,18,19,5,6,14,22,17,13,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:50ClSO1NCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s3s4;s2s13;s11;s12;s2;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224806 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.7166999999998 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,20,21,18,19,5,6,14,22,17,13,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:50ClSO1NCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s3s4;s2s13;s11;s12;s2;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31341.inp" -scrdir="/scratch/" chk=000224806-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 000224806 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 35 32 16 14 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 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 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| 0.000250 0.000067 0.092676 0.024199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.239752e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.7680847839 292 664 292 92 92 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 50 50 50 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 0 313.7166999999998 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,20,21,18,19,5,6,14,22,17,13,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:50ClSO1NCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s3s4;s2s13;s11;s12;s2;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469517 0.000000 7.159203 3.722249 0.000000 8.761186 3.558379 2.323554 0.000000 9.451545 4.900685 2.745657 1.486436 0.000000 9.573246 3.621363 3.709433 1.480358 2.526844 0.000000 10.454439 5.997973 3.360830 2.518928 1.546123 3.406400 0.000000 9.602644 3.782260 4.591815 2.538182 3.263423 1.548920 4.469364 0.000000 11.387700 7.374001 4.504537 3.889474 2.566183 4.720657 1.544581 5.531374 0.000000 10.720750 4.638186 6.024309 3.895611 4.626941 2.561714 5.628341 1.544843 6.650689 0.000000 12.493481 8.546836 5.534562 5.093517 3.950960 5.853049 2.574961 6.832419 1.546068 7.832014 0.000000 11.084873 5.439084 7.105493 5.113157 5.689526 3.949997 6.833001 2.576359 7.691406 1.546402 8.962317 0.000000 7.618062 2.903795 1.279824 1.383230 2.452921 2.549338 3.262612 3.526546 4.641627 4.868712 5.729092 6.037253 0.000000 7.203636 1.902063 2.427898 2.516448 3.870182 3.003011 4.598617 3.904847 6.063776 4.956786 7.045209 6.134114 1.531149 0.000000 13.539783 9.904862 6.806312 6.430734 5.141682 7.178041 3.954992 7.992353 2.575515 8.967938 1.543731 9.965423 7.098275 8.480344 0.000000 12.328488 6.580377 8.501506 6.441575 7.055888 5.136581 8.066666 3.955508 8.917069 2.574941 10.085856 1.543751 7.368575 7.313501 11.074367 0.000000 4.629899 1.842677 3.917156 4.680477 5.782066 5.161294 6.886748 5.278308 8.137151 6.297166 9.318944 6.920694 3.680039 2.918565 10.599201 8.134390 0.000000 4.108818 2.776502 5.325379 5.990523 7.106663 6.303976 8.268368 6.214050 9.507585 7.045405 10.719076 7.456297 5.070246 4.200278 11.985471 8.547624 1.417233 0.000000 4.117247 2.876840 3.274722 4.698953 5.550817 5.548525 6.539301 5.842916 7.666260 7.073564 8.791469 7.775160 3.520050 3.176141 10.002286 9.101534 1.415518 2.457278 0.000000 2.795327 4.111636 6.066947 7.077306 8.063442 7.551745 9.204706 7.461133 10.355410 8.367501 11.555389 8.709057 6.063467 5.326262 12.759395 9.829069 2.452566 1.412069 2.842041 0.000000 2.798400 4.177874 4.375414 6.024769 6.735755 6.935692 7.690069 7.160628 8.698084 8.396785 9.794534 8.991656 4.840310 4.556474 10.919791 10.322028 2.445657 2.829389 1.414556 2.459653 0.000000 1.826591 4.643393 5.653556 7.070225 7.882907 7.801895 8.930542 7.853847 9.974976 8.949557 11.119058 9.388483 5.946281 5.446595 12.254716 10.629317 2.803315 2.427842 2.435849 1.408606 1.407218 0.000000 10.087924 5.344568 3.748018 2.111339 1.105937 2.574194 2.190066 2.873481 2.795735 4.117831 4.247711 5.023710 3.314955 4.602595 5.260351 6.372970 6.348590 7.585851 6.260686 8.586920 7.447750 8.507240 0.000000 8.780413 4.995168 2.390339 2.108984 1.103850 3.367660 2.178495 3.888802 2.826885 5.365660 4.254095 6.272479 2.565678 4.074927 5.292147 7.724003 5.530703 6.848239 5.085746 7.651399 6.128730 7.321664 1.793025 0.000000 10.621935 4.689544 4.366725 2.105819 2.661540 1.109056 3.120410 2.184190 4.327799 2.786614 5.306640 4.227119 3.316794 3.879549 6.611681 5.245002 6.238251 7.398445 6.561221 8.645552 7.942888 8.862048 2.544217 3.699194 0.000000 9.411310 3.151594 3.960124 2.125247 3.435697 1.103405 4.149651 2.173871 5.578826 2.779250 6.582371 4.228573 2.691190 2.551635 7.988338 5.241212 4.854188 5.926165 5.410481 7.240267 6.824403 7.602792 3.647004 4.209364 1.774480 0.000000 9.988771 5.903108 2.867236 2.764545 2.166656 3.869976 1.106457 5.089453 2.183676 6.304060 2.812891 7.573403 3.028210 4.296880 4.255222 8.823357 6.620621 8.033117 6.133248 8.894089 7.222676 8.519354 3.089568 2.486701 3.747672 4.401658 0.000000 11.146610 6.171789 4.044648 2.742894 2.184372 3.175964 1.109670 4.366927 2.181918 5.280810 2.812862 6.590732 3.649725 4.750353 4.246899 7.677123 7.295710 8.650764 7.119446 9.695003 8.357547 9.544592 2.558511 3.093642 2.579107 3.819587 1.783495 0.000000 8.636979 2.995933 4.394615 2.784600 3.677301 2.174313 5.038471 1.106660 6.141103 2.186963 7.504337 2.829897 3.386968 3.568240 8.674153 4.261448 4.374402 5.213201 5.042213 6.443298 6.311939 6.897571 3.464800 4.044975 3.090904 2.516379 5.509657 5.102671 0.000000 9.946008 4.592806 4.778195 2.782802 2.976122 2.187182 4.245288 1.108421 5.041750 2.180683 6.427392 2.800514 3.917024 4.626926 7.435430 4.244930 5.878264 6.843508 6.268599 7.992514 7.513667 8.269215 2.275897 3.517495 2.541604 3.091308 5.019646 4.269790 1.780440 0.000000 11.946794 7.685744 5.192319 4.173878 2.805871 4.743330 2.185743 5.313348 1.110760 6.303111 2.179284 7.212982 5.158744 6.561082 2.794592 8.382547 8.565253 9.887818 8.214607 10.788283 9.283344 10.498250 2.578472 3.183832 4.245070 5.706294 3.101314 2.536919 6.024529 4.669236 0.000000 10.875227 7.469247 4.338127 4.184602 2.787803 5.228921 2.180675 5.916350 1.109771 7.176628 2.179176 8.114965 4.737558 6.238793 2.807996 9.437632 7.996746 9.350832 7.376017 10.073917 8.276826 9.575744 3.100415 2.595151 5.036228 6.107228 2.536499 3.097286 6.368351 5.357963 1.777845 0.000000 11.663296 5.505746 6.442754 4.167456 4.699748 2.784205 5.454444 2.186306 6.375717 1.110850 7.427984 2.179690 5.302760 5.520804 8.519381 2.803302 7.200805 8.035133 7.887397 9.362732 9.241385 9.883369 4.101855 5.579113 2.547776 3.094906 6.221583 4.937130 3.103799 2.547610 5.938399 7.036716 0.000000 10.565964 4.275007 6.179775 4.186707 5.184402 2.797691 6.112703 2.182297 7.291530 1.110260 8.397984 2.178003 4.943435 4.693447 9.636129 2.794860 6.039601 6.699677 6.958043 8.077135 8.296390 8.766630 4.868549 5.932807 3.124271 2.557139 6.647361 5.699022 2.531145 3.097124 7.064724 7.844627 1.777962 0.000000 12.109101 8.487225 5.251721 5.224250 4.234575 6.141105 2.802573 7.259660 2.176850 8.338370 1.108649 9.546015 5.603478 6.858249 2.182049 10.708576 9.129367 10.544398 8.497504 11.314393 9.434817 10.795126 4.776411 4.419996 5.704783 6.751729 2.585180 3.143041 7.834824 6.968349 3.091977 2.525034 8.015695 8.803117 0.000000 13.070499 8.664529 5.964412 5.203691 4.239855 5.720965 2.795138 6.769738 2.179164 7.591704 1.109378 8.787543 5.949794 7.135885 2.181517 9.786384 9.618722 11.011180 9.223178 11.943532 10.318586 11.610694 4.453187 4.785687 5.007390 6.375802 3.125312 2.575477 7.550330 6.450406 2.538470 3.093427 7.063540 8.104922 1.774808 0.000000 10.263970 4.937007 6.986347 5.244152 5.934501 4.240000 7.220383 2.795117 8.138416 2.177651 9.485389 1.108622 5.965402 5.940762 10.517377 2.181798 6.267641 6.653596 7.200229 7.861167 8.337567 8.610142 5.375406 6.365986 4.764664 4.427856 7.868083 7.104618 2.594450 3.108324 7.745030 8.445481 3.092706 2.532753 9.994383 9.405037 0.000000 11.397559 6.038826 7.229489 5.237598 5.526957 4.237572 6.682013 2.806081 7.339879 2.179071 8.648061 1.109030 6.274684 6.619689 9.514956 2.182186 7.399050 8.001391 8.109510 9.182348 9.286281 9.751652 4.703850 6.049561 4.413909 4.762604 7.521182 6.517468 3.163244 2.573179 6.744268 7.712588 2.530671 3.092452 9.317900 8.532411 1.774255 0.000000 8.146646 2.425084 3.261628 2.768561 4.191135 2.812228 4.723854 3.892965 6.256761 4.673987 7.116674 5.987602 2.212683 1.101638 8.608694 7.006010 3.777877 4.915881 4.211552 6.128704 5.573587 6.380018 4.841275 4.645736 3.519749 2.040380 4.478933 4.616109 3.765251 4.749585 6.708639 6.612753 5.116749 4.252459 6.963765 7.035808 5.924558 6.576641 0.000000 6.660667 2.462458 2.508904 3.380086 4.572776 4.053597 5.131541 4.990522 6.553569 6.052732 7.418922 7.210803 2.138927 1.100040 8.851214 8.381052 2.837829 4.093354 2.811693 5.034476 4.050820 4.993006 5.431669 4.620130 4.861938 3.593185 4.608974 5.367623 4.604022 5.666209 7.186157 6.637882 6.609350 5.749460 7.073093 7.572130 6.965772 7.696736 1.790048 0.000000 14.355854 10.739805 7.597676 7.287594 6.081792 8.005157 4.772387 8.911234 3.538606 9.831688 2.203270 10.884960 7.901123 9.220204 1.105476 11.938809 11.444660 12.846133 10.826311 13.618059 11.732877 13.088871 6.254392 6.273338 7.380467 8.744977 4.941584 4.935642 9.620542 8.410826 3.812767 3.821885 9.326666 10.450360 2.529538 2.528918 11.472242 10.468556 9.284280 9.531908 0.000000 14.049298 10.171376 7.312382 6.639293 5.302534 7.222705 4.277499 7.876670 2.843804 8.743033 2.198580 9.633064 7.478267 8.871366 1.106564 10.677204 10.965609 12.324162 10.463118 13.148885 11.426621 12.720052 5.187488 5.531611 6.584026 8.104463 4.817613 4.463270 8.627573 7.224678 2.609080 3.176284 8.223656 9.493183 3.108674 2.547800 10.250313 9.097252 8.967478 9.356431 1.787074 0.000000 13.154798 10.020842 6.740892 6.656449 5.299173 7.562813 4.283141 8.305044 2.842601 9.403528 2.198281 10.334746 7.204998 8.649170 1.106355 11.534346 10.537280 11.907356 9.826306 12.577562 10.631153 11.976460 5.470031 5.217341 7.132920 8.406164 4.484663 4.815929 8.880137 7.694380 3.153808 2.622705 9.060409 10.100397 2.548451 3.108263 10.797866 9.843060 8.911642 8.955744 1.786587 1.785904 0.000000 12.703328 7.286461 9.291605 7.304218 7.848550 6.077864 8.932654 4.772673 9.702399 3.537608 10.920507 2.202303 8.208786 8.175530 11.835055 1.105307 8.717238 9.013808 9.703108 10.229330 10.850612 11.069387 7.108746 8.433335 6.233645 6.233369 9.716483 8.608517 4.952485 4.928452 9.112333 10.159575 3.818390 3.811306 11.578067 10.667701 2.528337 2.528549 7.948158 9.230834 12.730602 11.386198 12.249292 0.000000 13.180499 7.249806 8.842010 6.650371 7.143573 5.293302 7.988175 4.284596 8.753335 2.843467 9.815793 2.199132 7.702014 7.745347 10.752169 1.106474 8.881486 9.404388 9.778829 10.712014 11.049460 11.452375 6.400485 7.911231 5.166368 5.457125 8.807273 7.488098 4.829047 4.478933 8.149118 9.369623 2.618624 3.157777 10.500973 9.423565 3.108830 2.549495 7.348654 8.829637 11.564810 10.291804 11.293380 1.786890 0.000000 12.205152 6.353863 8.641816 6.654599 7.464374 5.294576 8.445839 4.276313 9.436475 2.841838 10.565085 2.197848 7.449467 7.168930 11.653639 1.106301 7.955709 8.278637 9.032471 9.594302 10.258022 10.489216 6.911227 8.156048 5.470670 5.165153 9.106473 8.007200 4.473324 4.807244 8.999443 9.984455 3.168444 2.608048 11.108878 10.225084 2.547122 3.108277 6.766796 8.195064 12.485939 11.329763 12.139111 1.786579 1.786232 0.000000 4.965996 2.873756 6.022563 6.333784 7.544891 6.395300 8.737786 6.177510 10.027758 6.783401 11.254983 7.094126 5.561976 4.553345 12.553145 8.038233 2.186062 1.095286 3.450945 2.170887 3.924512 3.420208 7.926162 7.413129 7.477307 5.919577 8.584078 9.009161 5.168552 6.899237 10.332142 9.961714 7.807640 6.326884 11.142675 11.462384 6.244686 7.744152 5.077044 4.598978 13.419353 12.831943 12.546437 8.466028 8.940861 7.668364 0.000000 4.969705 3.060375 2.234718 3.955065 4.681638 5.007595 5.560052 5.494956 6.659585 6.836548 7.739894 7.672847 2.714013 2.735572 8.948803 9.051743 2.195047 3.458353 1.096766 3.938467 2.171481 3.425393 5.490888 4.184107 5.937615 4.981647 5.096500 6.194966 4.853591 5.840461 7.270786 6.360885 7.538208 6.811311 7.416930 8.198946 7.234664 7.931347 3.820788 2.374406 9.754776 9.446503 8.772968 9.719791 9.626949 9.056291 4.368198 0.000000 2.926861 4.956490 7.152646 8.075364 9.084330 8.455254 10.257387 8.266010 11.411419 9.060728 12.629365 9.283061 7.104645 6.303709 13.830499 10.311806 3.446492 2.181121 3.935680 1.093654 3.449156 2.180246 9.559315 8.686208 9.555810 8.105156 9.969801 10.724184 7.216326 8.815577 11.813387 11.132202 10.092286 8.724014 12.402096 13.005761 8.368108 9.790691 7.037898 6.031343 14.698317 14.199994 13.646775 10.635101 11.248810 10.025026 2.505001 5.032065 0.000000 2.931528 5.053946 4.462898 6.387768 6.909073 7.462458 7.741756 7.778732 8.621378 9.105964 9.642887 9.744062 5.185313 5.128801 10.686123 11.127785 3.438200 3.923211 2.178158 3.449095 1.093833 2.178461 7.682181 6.188056 8.407212 7.439912 7.193908 8.502669 7.004587 8.032027 9.277369 8.096062 9.890225 9.079252 9.210301 10.254557 9.143125 9.957684 6.170831 4.539885 11.466527 11.256787 10.309242 11.669302 11.808874 11.124362 5.018326 2.495680 4.350301 0.000000 C18H28ClNOS 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 0 313.7166999999998 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,20,21,18,19,5,6,14,22,17,13,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3,18.3,21.1/rA:50ClSO1NCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s3s4;s2s13;s11;s12;s2;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2185460 0.0950814 0.0701581 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= 19306 NPrTT= 94072 LenC2= 15155 LenP2D= 44546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.66D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 259 260 262 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1688.98338800793 -1688.86333121913 0.120056788795 -1689.23249536723 -0.369164148098 -1688.40525402745 0.827241339784 -1689.46893105551 -1.063677028068 -1689.51743586052 -0.048504805006 -1689.52526903364 -0.007833173120 -1689.52593751178 -0.000668478139 -1689.52598709330 -0.000049581522 -1689.52600353130 -0.000016437999 -1689.52604225353 -0.000038722231 -1689.52604196314 0.000000290394 -1689.52604249378 -0.000000530639 -1689.52604275441 -0.000000260630 -1689.52604284360 -0.000000089191 -1689.52604284730 -0.000000003703 -1689.52604284749 -0.000000000189 -1689.52604284750 -0.000000000008 -1689.52604285 18 1.682721371016e+03 -7.918383402831e+03 2.572367904184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591458. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.26D+02 8.35D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.79D+02 2.32D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 6.54D-01 1.00D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 5.07D-04 2.87D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 8.16D-08 2.98D-05. 8 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 7.36D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.64D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 685 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.937 -14.946 246.488 -19.586 12.619 157.704 476.813 -43.680 436.171 -48.537 36.371 266.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5044S Fri Dec 1 21:52:14 2017 -100.69784 -88.10034 -18.73426 -14.03945 -10.00403 -9.96387 -9.94688 -9.94673 -9.94538 -9.93188 -9.92196 -9.92114 -9.91903 -9.91259 -9.90093 -9.89961 -9.89624 -9.89541 -9.89329 -9.89205 -9.88540 -9.88179 -9.17686 -7.70121 -7.00259 -6.98890 -6.98860 -5.72474 -5.71955 -5.71021 -0.94767 -0.85913 -0.80871 -0.76897 -0.73609 -0.73243 -0.72308 -0.69074 -0.68987 -0.68313 -0.66662 -0.62528 -0.62345 -0.59916 -0.56398 -0.55792 -0.55237 -0.53003 -0.52375 -0.51783 -0.48878 -0.47045 -0.45438 -0.44278 -0.42938 -0.42372 -0.42295 -0.41428 -0.40507 -0.39520 -0.39027 -0.38849 -0.38192 -0.37646 -0.37307 -0.36721 -0.36635 -0.35460 -0.35061 -0.34367 -0.34185 -0.33229 -0.33008 -0.32524 -0.32174 -0.30968 -0.30463 -0.29776 -0.29639 -0.29462 -0.29132 -0.29098 -0.28775 -0.28461 -0.28275 -0.27873 -0.26420 -0.24324 -0.23779 -0.20914 -0.20814 -0.18930 -0.05635 -0.04919 -0.04018 -0.01059 0.00656 0.02403 0.06918 0.07799 0.07939 0.08189 0.08737 0.08750 0.09150 0.09712 0.10420 0.11452 0.11867 0.12357 0.12626 0.13657 0.14058 0.14371 0.14719 0.14885 0.15001 0.15379 0.15815 0.16001 0.16708 0.16906 0.17254 0.17426 0.17590 0.17748 0.18108 0.18820 0.19022 0.19669 0.20261 0.20431 0.20958 0.21029 0.21700 0.21939 0.22714 0.22971 0.23377 0.23704 0.24517 0.24966 0.25697 0.26946 0.27197 0.27472 0.27511 0.28106 0.29278 0.29656 0.30328 0.30612 0.31059 0.31398 0.31751 0.32106 0.32600 0.33163 0.33397 0.34160 0.34660 0.34779 0.35034 0.35303 0.36228 0.37369 0.37392 0.37845 0.38821 0.39960 0.40185 0.40669 0.41064 0.41361 0.41686 0.42083 0.42374 0.42878 0.43611 0.44763 0.45624 0.46323 0.47311 0.48219 0.48519 0.49325 0.49933 0.50678 0.51004 0.51249 0.52246 0.54048 0.56392 0.58822 0.59723 0.60571 0.60784 0.62527 0.62857 0.64933 0.65374 0.66587 0.68395 0.69574 0.70729 0.72659 0.74682 0.77403 0.79349 0.80042 0.80791 0.83329 0.84242 0.85794 0.85984 0.88895 0.89308 0.90470 0.92234 0.93055 0.94346 0.94812 0.97046 0.97906 0.98314 0.98900 0.99545 1.00721 1.01228 1.01739 1.02543 1.03921 1.05598 1.07658 1.07829 1.08161 1.08710 1.08901 1.09731 1.09945 1.11649 1.12555 1.14595 1.17021 1.17282 1.17649 1.18049 1.19221 1.20282 1.22772 1.23624 1.24856 1.26182 1.28441 1.31594 1.36954 1.38730 1.41300 1.45396 1.53521 1.54133 1.74679 5.14866 5.16905 5.28578 5.87980 5.91104 5.91455 7.46983 8.80488 22.26326 22.40967 22.47943 22.49920 22.51788 22.56078 22.56172 22.58380 22.59360 22.61624 22.62427 22.62819 22.65615 22.66306 22.67118 22.67894 22.68396 22.77296 31.50357 41.57030 191.72269 217.70469 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 50 Cl S O N 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 H H H H H H H H -0.066063 0.184966 -0.304998 -0.097983 -0.389987 -0.387420 -0.361949 -0.356422 -0.338591 -0.331773 -0.360112 -0.360300 0.302419 -0.859338 -0.695141 -0.694056 -0.148977 -0.248562 -0.178807 -0.205655 -0.240239 -0.091353 0.200969 0.257421 0.215668 0.213268 0.234263 0.185188 0.228918 0.191505 0.182682 0.197910 0.182456 0.191627 0.203632 0.194421 0.204918 0.197152 0.276943 0.314183 0.217197 0.208705 0.213246 0.219142 0.209419 0.211808 0.248691 0.313676 0.256444 0.258888 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 Cl S O N C C C C C C C C C C C C C C C C C C -0.066063 0.184966 -0.304998 -0.097983 0.068404 0.041517 0.057502 0.064001 0.042002 0.042309 0.037941 0.041770 0.302419 -0.268213 -0.055993 -0.053687 -0.148977 0.000129 0.134869 0.050789 0.018649 -0.091353 0.00000 -1.85351226e+00 1.22255747e+00 4.29182653e-01 3.13937253e+02 -1.49458847e+01 2.46487945e+02 -1.95860408e+01 1.26194227e+01 1.57704357e+02 -8.6882 -2.4361 -0.0018 -0.0002 0.0020 2.9273 10.4632 17.2497 20.5592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0800 17.2053 20.1624 33.4943 47.9568 48.8867 57.2229 60.5045 72.9384 83.5982 93.5420 100.6095 114.0873 126.5592 135.7582 139.1925 154.4342 172.6065 217.4193 229.2502 239.0944 241.2443 279.4231 295.1345 308.3377 328.4243 351.1486 363.6941 369.1453 403.4966 410.4484 435.1054 469.7081 483.4543 493.6969 525.1159 536.5405 619.8353 649.8246 693.5877 710.6578 728.8763 729.7222 743.4733 750.0639 753.8806 759.5831 813.4272 835.9216 837.9398 844.7398 888.3149 893.2675 897.3422 944.6200 952.5947 959.2657 986.5382 988.5356 993.7233 1008.2257 1014.8779 1042.8521 1052.9585 1065.4259 1075.0870 1075.2996 1076.1758 1098.3643 1113.3706 1115.9620 1118.7667 1127.2134 1179.7306 1192.5764 1198.3383 1213.6945 1231.3094 1241.2070 1247.8693 1249.4652 1266.3690 1279.5886 1287.5713 1289.8825 1296.9530 1303.3850 1307.4105 1314.7917 1317.3613 1351.3109 1353.2915 1357.3318 1357.9492 1363.6274 1389.3108 1389.7098 1392.2545 1417.3247 1442.2427 1450.4453 1465.4802 1466.5306 1466.7434 1468.3624 1469.7612 1475.1247 1477.1210 1478.6685 1479.9930 1483.6425 1488.3348 1490.0879 1567.2413 1577.9771 1579.5469 2952.1763 2953.0409 2967.1864 2971.0782 2972.1083 2972.8189 2973.3625 2977.0030 2983.7712 2995.0919 2997.0543 3007.0530 3022.5157 3024.6139 3043.2272 3044.1117 3047.4875 3068.9022 3069.2237 3072.2465 3072.8204 3074.0948 3080.5344 3114.3313 3126.5795 3142.4497 3167.8785 3172.9499 7.3992 4.9583 3.8095 4.1025 2.6859 1.9906 1.8277 3.8265 5.7040 5.9775 2.8630 3.1957 3.4195 3.2693 1.8640 2.5253 5.9819 3.2590 3.9745 1.1236 7.6809 1.1009 5.2905 4.5264 9.0995 3.0361 3.8999 3.2733 3.9495 2.3723 2.9772 2.8829 2.8219 3.5051 7.1738 4.7529 5.2944 7.0572 5.0872 4.1094 7.2497 1.0680 1.0688 5.7770 1.6874 1.1680 1.8189 1.3639 1.2289 1.2678 1.2993 2.0285 1.8596 1.9121 1.3317 1.4638 1.2187 1.9261 2.3183 2.3166 3.4444 2.9882 3.1184 2.9708 7.2188 2.4407 1.9422 2.4010 1.7325 1.5114 2.0228 2.4522 1.2812 1.8097 2.0954 1.1643 1.5283 1.7275 1.2435 1.2678 1.2649 1.3347 1.2696 1.0490 1.0545 1.1667 1.2754 1.2820 1.2878 1.3269 1.4534 1.5966 2.7652 1.9578 1.3653 1.2170 3.0903 1.2168 2.4646 1.1448 1.1831 1.0808 1.0835 1.7967 1.1302 1.0890 1.0788 1.0427 1.0489 1.0660 1.0777 1.0851 1.0949 5.6068 7.1545 5.7726 1.0586 1.0595 1.0597 1.0583 1.0616 1.0388 1.0375 1.0642 1.0656 1.0960 1.0947 1.0621 1.1002 1.1017 1.0845 1.0997 1.0747 1.1006 1.0999 1.0994 1.0993 1.0992 1.1045 1.0944 1.1042 1.0893 1.0943 1.0964 0.0004 0.0009 0.0009 0.0027 0.0036 0.0028 0.0035 0.0083 0.0179 0.0246 0.0148 0.0191 0.0262 0.0309 0.0202 0.0288 0.0841 0.0572 0.1107 0.0348 0.2587 0.0377 0.2434 0.2323 0.5097 0.1929 0.2833 0.2551 0.3171 0.2276 0.2955 0.3216 0.3668 0.4827 1.0302 0.7722 0.8980 1.5975 1.2657 1.1647 2.1572 0.3343 0.3353 1.8814 0.5593 0.3911 0.6183 0.5317 0.5059 0.5245 0.5463 0.9431 0.8743 0.9071 0.7001 0.7826 0.6607 1.1045 1.3348 1.3478 2.0629 1.8134 1.9982 1.9406 4.8279 1.6621 1.3232 1.6384 1.2314 1.1039 1.4842 1.8084 0.9591 1.4839 1.7558 0.9851 1.3265 1.5431 1.1287 1.1631 1.1635 1.2611 1.2248 1.0246 1.0337 1.1562 1.2765 1.2911 1.3116 1.3568 1.5636 1.7228 3.0016 2.1271 1.4958 1.3840 3.5164 1.3897 2.9170 1.4030 1.4665 1.3675 1.3730 2.2774 1.4358 1.3861 1.3830 1.3404 1.3512 1.3757 1.3976 1.4161 1.4323 8.1140 10.4961 8.4857 5.4361 5.4439 5.4969 5.5039 5.5252 5.4090 5.4043 5.5570 5.5898 5.7926 5.7933 5.6584 5.9220 5.9381 5.9179 6.0040 5.8805 6.1073 6.1045 6.1139 6.1157 6.1203 6.1752 6.2537 6.3599 6.3380 6.4701 6.5035 0.1322 0.0793 0.0810 0.3502 0.6355 0.1856 0.0356 0.4864 4.1864 0.8667 0.9539 0.0146 0.0567 1.1684 0.0717 0.6621 4.4550 0.4378 0.4827 0.0050 0.8842 0.0023 0.5663 3.0168 0.2409 0.1833 3.4580 11.0774 2.9400 0.4123 0.3163 3.9239 9.2375 30.1929 31.5944 15.4322 3.4165 2.3166 21.6220 0.0391 5.4397 7.2965 19.4214 0.8974 7.0428 0.6157 0.1406 43.2326 2.3868 12.6580 31.0658 4.0742 0.9722 3.9836 0.1827 0.7303 0.7469 30.2510 45.3822 2.0335 12.4513 0.0948 2.8431 2.4695 6.8372 0.5671 64.1178 1.8568 17.8715 27.2215 5.7857 12.1095 49.7926 0.2728 7.7352 1.0418 7.7802 15.5944 2.5917 3.1677 4.4797 29.7885 5.3018 2.7147 0.5699 21.6981 1.3938 21.4331 2.2169 3.5954 4.4449 0.2873 5.6253 2.1567 8.0599 13.0727 5.8230 12.5678 72.3451 35.9202 31.9080 3.9895 6.2925 132.7185 5.5125 0.5259 7.7679 12.6242 8.4493 7.2299 1.1816 12.5777 39.3991 261.2448 20.9481 2.9236 15.5544 12.2223 23.1334 38.8937 61.3601 29.8375 30.7559 17.6824 67.1937 8.6031 6.7757 36.6708 13.8416 13.8888 5.5267 27.9027 21.6273 58.9892 30.7062 123.4550 46.2766 50.4091 40.9596 49.0655 2.5195 3.4602 3.6945 5.4116 17 16 8 7 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 1 1 1 1 1 1 1 1 0.08 -0.13 0.17 0.03 0.03 -0.20 0.01 0.08 -0.12 -0.03 0.05 -0.04 -0.04 0.04 -0.02 -0.05 0.03 0.01 0.00 0.01 0.00 -0.10 0.07 0.03 0.00 -0.01 0.02 -0.12 0.04 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