Gaussian 09 GINC-KIMIK2065 CBGUSER 000195618 EM64L-G09RevD.01 1-Nov-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 364.28999999999974 0 1 AuxInfo=1/0/N:27,19,21,16,18,10,9,22,23,25,26,11,15,13,20,8,24,14,17,12,6,7,3,2,4,5,1/E:(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:51SO1OO1O1NNCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s9;s6s8;s2s8;s10;s12s13;s6;s13;s3s15;s14;s16;s17;s18s19;s20;s20;s7;s22s24;s23s24;s1;s8;s9;s9;s10;s10;s11;s11;s6;s15;s15;s17;s16;s18;s19;s21;s22;s23;s3;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3214.inp" -scrdir="/scratch/" chk=000195618.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195618 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 4 5 7 27 12 17 45 11 15 35 24 48 9 11 12 28 10 29 30 13 31 32 33 34 14 14 16 18 17 36 37 19 39 20 38 21 40 21 41 22 23 42 25 43 26 44 25 26 46 47 49 50 51 1.4452 1.4401 1.7258 1.7413 1.2151 1.4466 0.9734 1.4952 1.4923 1.0267 1.4185 1.029 1.5349 1.542 1.5297 1.1218 1.5317 1.1095 1.108 1.502 1.1099 1.1123 1.1129 1.1157 1.4873 1.4073 1.4046 1.4061 1.5501 1.1108 1.1126 1.3956 1.0882 1.5085 1.1148 1.3938 1.0949 1.4006 1.0905 1.4038 1.4005 1.0881 1.3917 1.0935 1.3951 1.0949 1.4138 1.4075 1.0861 1.0923 1.1009 1.102 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 4 4 4 5 5 7 17 11 11 15 1 1 24 9 9 9 11 11 12 8 8 8 10 10 29 9 9 9 13 13 31 6 6 6 8 8 33 2 2 8 10 10 14 12 12 13 6 6 6 17 17 36 13 13 19 3 3 3 15 15 20 14 14 21 16 16 21 17 17 22 18 18 19 20 20 25 20 20 26 7 7 25 22 22 24 23 23 24 1 1 1 49 49 50 1 1 1 1 1 1 3 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 27 27 27 5 7 27 7 27 27 45 15 35 35 24 48 48 11 12 28 12 28 28 10 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 8 14 14 14 16 16 13 18 18 17 36 37 36 37 37 19 39 39 15 20 38 20 38 38 21 40 40 21 41 41 22 23 23 19 42 42 25 43 43 26 44 44 25 26 26 24 46 46 24 47 47 49 50 51 50 51 51 120.6375 102.7684 110.0538 109.9332 108.7775 103.1823 110.4459 111.9403 109.513 109.3811 125.6885 118.4967 115.5073 111.5223 110.655 108.8393 110.1549 109.2824 106.2284 111.0513 109.3702 110.0752 110.4606 110.102 105.6419 112.3226 109.4396 110.1554 110.6804 108.7766 105.2252 109.5538 108.4603 113.4143 109.911 109.281 106.1393 121.1437 121.9701 116.8577 120.9208 119.6704 119.4021 121.8493 118.3169 119.8327 108.1104 113.9712 110.2285 109.5003 109.5489 105.421 120.2649 119.9791 119.7559 107.0358 106.6471 108.3682 112.6253 111.7447 110.1522 120.4496 118.8281 120.7223 120.4133 119.8047 119.7819 119.0667 121.3165 119.6061 119.6357 120.2111 120.1532 120.4864 119.5388 119.9733 120.7383 119.3226 119.9378 118.483 121.4348 120.0605 119.6386 119.8834 120.478 119.4545 118.9443 121.5095 113.2089 113.9744 112.7016 105.6461 105.6011 104.9225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 4 4 5 5 27 27 4 4 4 5 5 5 7 7 7 45 45 45 15 15 15 35 35 35 11 11 11 35 35 35 1 1 48 48 11 11 11 12 12 12 28 28 28 9 9 9 12 12 12 28 28 28 9 9 11 11 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 2 2 8 8 10 10 16 16 10 10 14 14 12 12 13 13 6 6 6 36 36 36 37 37 37 13 13 39 39 3 3 15 15 38 38 14 14 40 40 16 16 41 41 17 17 23 23 17 17 22 22 20 20 43 43 20 20 44 44 7 7 26 26 7 7 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 17 17 17 11 11 11 11 11 11 15 15 15 15 15 15 24 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 24 48 24 48 24 48 49 50 51 49 50 51 49 50 51 15 20 38 8 33 34 8 33 34 17 36 37 17 36 37 25 26 25 26 10 29 30 10 29 30 10 29 30 6 33 34 6 33 34 6 33 34 2 14 2 14 2 14 13 31 32 13 31 32 13 31 32 14 16 14 16 14 16 13 18 13 18 12 18 12 18 19 39 19 39 21 40 21 40 3 20 38 3 20 38 3 20 38 21 41 21 41 22 23 22 23 22 23 19 42 19 42 18 42 18 42 25 43 25 43 26 44 26 44 24 46 24 46 24 47 24 47 22 46 22 46 23 47 23 47 -175.5342 -2.2084 -45.8907 127.435 69.9974 -116.6768 -24.5699 -145.3554 95.2036 -158.7648 80.4497 -38.9913 84.5255 -36.2599 -155.701 -83.0829 156.148 37.582 -179.5416 -59.5697 58.0698 58.9713 178.9431 -63.4173 159.2928 -78.7166 39.5762 -79.1441 42.8464 161.1393 -169.835 8.4691 16.6633 -165.0326 -179.4547 -57.2902 58.3535 57.5555 179.72 -64.6363 -58.8161 63.3484 178.9921 69.8367 -49.2439 -165.3429 -166.8885 74.031 -42.0681 -50.5421 -169.6227 74.2782 147.1739 -34.7306 23.3943 -158.5102 -94.8475 83.2479 -52.1841 -175.5342 69.2393 -173.7126 62.9373 -52.2892 69.9922 -53.358 -168.5844 23.8823 -157.0683 146.5348 -34.4158 -98.3266 80.7228 -175.2599 4.356 6.6616 -173.7225 -0.8653 179.5245 -179.9172 0.4726 -179.2715 0.8382 -0.2075 179.9022 179.9045 -0.1213 -0.4716 179.5026 144.952 -98.156 26.4593 20.2518 137.1438 -98.2408 -94.9044 21.9876 146.603 -0.0647 -179.9694 179.8258 -0.0788 178.083 -3.1056 60.9602 -120.2285 -64.5243 114.287 0.1987 -179.8953 -179.775 0.1309 0.0702 -179.8358 179.9749 0.0689 179.686 -0.7509 0.854 -179.5829 -179.4241 0.1713 -0.6191 178.9763 -0.0084 179.9502 -179.5697 0.389 -0.4589 176.1115 179.9482 -3.4813 177.2508 -2.7076 -1.0773 178.9643 -176.9702 6.5501 1.3075 -175.1722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 17089 LenP2D= 51523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.42D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00100 0.00150 0.00278 0.00306 0.00369 0.00435 0.00476 0.00516 0.00595 0.00635 0.01204 0.01394 0.01565 0.01701 0.01783 0.01884 0.01980 0.01997 0.02066 0.02075 0.02087 0.02092 0.02114 0.02117 0.02136 0.02158 0.02175 0.02325 0.02358 0.02525 0.02641 0.03251 0.03651 0.04060 0.04167 0.04353 0.04390 0.04941 0.05166 0.05371 0.05556 0.05791 0.05827 0.06026 0.06049 0.06501 0.06738 0.06930 0.07974 0.08262 0.08527 0.08804 0.09027 0.09093 0.09367 0.10412 0.11426 0.11508 0.12011 0.12146 0.12625 0.13086 0.14617 0.14952 0.15647 0.15920 0.15969 0.15986 0.15995 0.16003 0.16009 0.16037 0.16110 0.16192 0.16877 0.18836 0.19234 0.20587 0.20908 0.21457 0.21777 0.21962 0.22008 0.22309 0.22615 0.22895 0.23372 0.23569 0.24368 0.24393 0.24648 0.24840 0.25307 0.26194 0.27358 0.27775 0.28397 0.28891 0.30842 0.31457 0.31550 0.31804 0.31995 0.32163 0.32331 0.32364 0.32426 0.32554 0.32635 0.32826 0.32830 0.33078 0.33118 0.33498 0.33584 0.33588 0.34117 0.34208 0.34257 0.34618 0.34759 0.35007 0.35029 0.35293 0.36898 0.37903 0.39802 0.40468 0.41429 0.41859 0.43243 0.43537 0.44018 0.44219 0.44319 0.44961 0.45515 0.45732 0.45764 0.46215 0.46708 0.47659 0.51574 0.54650 0.91068 0.94686 RFO step: Lambda=-1.55812096D-08. 1 2 3 0.00121934 0.00000120 0.00000000 0.00000082 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A92 A93 A94 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.09155 3.08021 3.88796 3.59421 2.39625 2.78352 1.87137 2.80482 2.79199 1.95046 2.68432 1.97090 2.92469 2.91670 2.90965 2.11123 2.91278 2.08694 2.09493 2.87624 2.08969 2.10018 2.09299 2.10260 2.83113 2.69849 2.67576 2.68746 2.93877 2.11934 2.08946 2.66719 2.07258 2.88474 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2.06950 2.65626 2.07063 2.65694 2.06449 2.69515 2.68928 2.07461 2.06886 2.07418 2.07382 2.07675 2.11852 1.89511 1.87949 1.92987 1.88054 1.71671 1.90234 1.99531 1.93450 1.93821 1.98224 1.70402 1.94114 1.97790 1.93457 1.86951 1.94932 1.88673 1.83783 1.93247 1.89913 1.90611 1.93289 1.91748 1.87462 1.95224 1.93346 1.90032 1.91714 1.90509 1.85264 1.93043 1.88458 1.97555 1.90586 1.90358 1.86158 2.11910 2.11721 2.04665 2.10523 2.10800 2.06996 2.12125 2.06611 2.09576 1.94778 1.95987 1.89929 1.87967 1.91278 1.86224 2.11279 2.08036 2.09002 1.91995 1.86473 1.90366 2.00428 1.87575 1.89380 2.10549 2.05662 2.12106 2.09734 2.09163 2.09420 2.10480 2.09873 2.07919 2.08501 2.10063 2.09754 2.10225 2.06701 2.11387 2.10480 2.07157 2.10664 2.13470 2.07335 2.07447 2.10307 2.09511 2.08496 2.10216 2.10331 2.07761 1.85726 1.85479 1.84669 1.95944 1.96719 1.96734 -2.08916 -0.04385 0.27541 2.32072 2.24059 -1.99729 -0.94521 -3.03671 1.15116 3.02493 0.93343 -1.16189 1.02072 -1.07078 3.11709 -0.98494 3.11211 1.06832 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3.12157 -3.09385 0.03294 0.00938 3.13617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.006802 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515891e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 4 5 7 27 12 17 45 11 15 35 24 48 9 11 12 28 10 29 30 13 31 32 33 34 14 14 16 18 17 36 37 19 39 20 38 21 40 21 41 22 23 42 25 43 26 44 25 26 46 47 49 50 51 1.636 1.63 2.0574 1.902 1.268 1.473 0.9903 1.4842 1.4775 1.0321 1.4205 1.043 1.5477 1.5435 1.5397 1.1172 1.5414 1.1044 1.1086 1.522 1.1058 1.1114 1.1076 1.1126 1.4982 1.428 1.416 1.4221 1.5551 1.1215 1.1057 1.4114 1.0968 1.5265 1.1179 1.4059 1.0951 1.4178 1.0959 1.4206 1.4195 1.0951 1.4056 1.0957 1.406 1.0925 1.4262 1.4231 1.0978 1.0948 1.0976 1.0974 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 4 4 4 5 5 7 17 11 11 15 1 1 24 9 9 9 11 11 12 8 8 8 10 10 29 9 9 9 13 13 31 6 6 6 8 8 33 2 2 8 10 10 14 12 12 13 6 6 6 17 17 36 13 13 19 3 3 3 15 15 20 14 14 21 16 16 21 17 17 22 18 18 19 20 20 25 20 20 26 7 7 25 22 22 24 23 23 24 1 1 1 49 49 50 1 1 1 1 1 1 3 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 27 27 27 5 7 27 7 27 27 45 15 35 35 24 48 48 11 12 28 12 28 28 10 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 8 14 14 14 16 16 13 18 18 17 36 37 36 37 37 19 39 39 15 20 38 20 38 38 21 40 40 21 41 41 22 23 23 19 42 42 25 43 43 26 44 44 25 26 26 24 46 46 24 47 47 49 50 51 50 51 51 121.3821 108.5893 107.7005 110.5685 107.7389 98.3515 108.9947 114.3246 110.8411 111.0501 113.5727 97.6333 111.2214 113.3273 110.8437 107.1149 111.6856 108.1008 105.2995 110.719 108.8111 109.2134 110.747 109.864 107.4102 111.8531 110.7819 108.8763 109.8454 109.1551 106.1491 110.6046 107.9782 113.1899 109.2002 109.0668 106.6607 121.4165 121.309 117.2619 120.6201 120.7807 118.5992 121.539 118.3781 120.0791 111.5923 112.2929 108.8216 107.6995 109.597 106.7 121.054 119.196 119.7494 110.0102 106.8407 109.0701 114.8342 107.4705 108.5084 120.6359 117.8367 121.5272 120.1689 119.8412 119.9889 120.5945 120.2508 119.1287 119.4619 120.3573 120.1808 120.4507 118.4301 121.1158 120.5957 118.6925 120.7018 122.3105 118.7949 118.8563 120.4978 120.0402 119.4599 120.4465 120.5079 119.0401 106.4197 106.2626 105.8155 112.2643 112.7126 112.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 4 4 5 5 27 27 4 4 4 5 5 5 7 7 7 45 45 45 15 15 15 35 35 35 11 11 11 35 35 35 1 1 48 48 11 11 11 12 12 12 28 28 28 9 9 9 12 12 12 28 28 28 9 9 11 11 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 2 2 8 8 10 10 16 16 10 10 14 14 12 12 13 13 6 6 6 36 36 36 37 37 37 13 13 39 39 3 3 15 15 38 38 14 14 40 40 16 16 41 41 17 17 23 23 17 17 22 22 20 20 43 43 20 20 44 44 7 7 26 26 7 7 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 17 17 17 11 11 11 11 11 11 15 15 15 15 15 15 24 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 24 48 24 48 24 48 49 50 51 49 50 51 49 50 51 15 20 38 8 33 34 8 33 34 17 36 37 17 36 37 25 26 25 26 10 29 30 10 29 30 10 29 30 6 33 34 6 33 34 6 33 34 2 14 2 14 2 14 13 31 32 13 31 32 13 31 32 14 16 14 16 14 16 13 18 13 18 12 18 12 18 19 39 19 39 21 40 21 40 3 20 38 3 20 38 3 20 38 21 41 21 41 22 23 22 23 22 23 19 42 19 42 18 42 18 42 25 43 25 43 26 44 26 44 24 46 24 46 24 47 24 47 22 46 22 46 23 47 23 -119.783 -2.5935 15.6982 132.8878 128.2799 -114.5306 -54.1694 -173.9986 65.9522 173.2988 53.4696 -66.5795 58.4782 -61.351 178.5998 -56.409 178.3346 61.2332 -175.6063 -56.1748 61.6602 57.9627 177.3941 -64.7708 178.1007 -60.8587 57.0369 -55.5768 65.4637 -176.6406 103.7366 -78.5417 -5.2226 172.4991 -175.5334 -53.5986 63.3669 57.9702 179.905 -63.1296 -56.4021 65.5327 -177.5019 65.966 -52.7258 -168.9304 -167.984 73.3242 -42.8804 -52.5972 -171.289 72.5064 148.5067 -32.7738 21.1058 -160.1747 -95.9862 82.7332 -53.9333 -176.8501 66.7803 -174.726 62.3573 -54.0123 66.7807 -56.136 -172.5056 24.8511 -155.2157 148.298 -31.7688 -95.7003 84.2329 -177.5702 3.1397 3.7089 -175.5812 0.5552 179.8334 -179.3794 -0.1012 -179.6004 0.6988 0.3341 -179.3667 179.118 -0.723 -0.1828 179.9762 160.0755 -79.3754 41.4458 36.3961 156.9452 -82.2336 -79.3132 41.2359 162.0571 -0.285 -179.9237 179.4142 -0.2245 163.428 -18.444 41.1496 -140.7223 -79.1002 99.0279 0.2357 -179.849 -179.9292 -0.014 -0.0042 -179.9196 179.6339 -0.2815 177.4535 -1.8885 -0.6953 179.9626 -178.5997 2.5414 -0.4443 -179.3032 1.7681 -178.7637 -178.9077 0.5605 0.5117 -178.6254 179.3476 0.2104 176.0405 -3.4307 -1.6798 178.849 -177.2595 1.8903 0.542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.28999999999974 AuxInfo=1/0/N:27,19,21,16,18,10,9,22,23,25,26,11,15,13,20,8,24,14,17,12,6,7,3,2,4,5,1/E:(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:51SO1OO1O1NNCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s9;s6s8;s2s8;s10;s12s13;s6;s13;s3s15;s14;s16;s17;s18s19;s20;s20;s7;s22s24;s23s24;s1;s8;s9;s9;s10;s10;s11;s11;s6;s15;s15;s17;s16;s18;s19;s21;s22;s23;s3;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282027 0.0539314 0.0491200 -14.02990 -13.99169 -9.98626 -9.95419 -9.95318 -9.93892 -9.92783 -9.92186 -9.92156 -9.91886 -9.91657 -9.91579 -9.91291 -9.91261 -9.91254 -9.91091 -9.90358 -9.90357 -9.90016 -9.89882 -9.89503 -9.89328 -7.94620 -5.96600 -5.96350 -5.96163 -1.10431 -0.98180 -0.97941 -0.94273 -0.86727 -0.83060 -0.80514 -0.77804 -0.75455 -0.74800 -0.70923 -0.70132 -0.69327 -0.67944 -0.66102 -0.64437 -0.60972 -0.59298 -0.57374 -0.56667 -0.55557 -0.55059 -0.53964 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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 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 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 51 H 1S 2S 1 5.9023 1.2097 0.3949 6.0379 -204.7051 -159.1203 -161.8898 -16.0760 34.2791 10.2804 -29.4667 16.1181 13.3486 -16.0760 34.2791 10.2804 736.7314 198.1983 -75.5348 123.9996 71.0751 -138.8487 43.0416 -14.1372 -35.4431 -65.1658 -24814.4960 -3499.6372 -1207.8568 -2990.2324 693.9101 -2013.3646 286.1475 -442.1225 190.4056 -5059.5069 -3742.3022 -749.8166 436.7418 -3.7425 -447.1716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.28999999999974 AuxInfo=1/0/N:27,19,21,16,18,10,9,22,23,25,26,11,15,13,20,8,24,14,17,12,6,7,3,2,4,5,1/E:(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:51SO1OO1O1NNCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s9;s6s8;s2s8;s10;s12s13;s6;s13;s3s15;s14;s16;s17;s18s19;s20;s20;s7;s22s24;s23s24;s1;s8;s9;s9;s10;s10;s11;s11;s6;s15;s15;s17;s16;s18;s19;s21;s22;s23;s3;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2872744 0.0566218 0.0484933 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= 298 298 298 298 298 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 16948 LenP2D= 50872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.94D-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= 299 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1582.34646337998 -1582.32994026381 0.016523116162 -1582.86913630617 -0.539196042355 -1582.85967126129 0.009465044880 -1583.07532362083 -0.215652359541 -1583.11566090726 -0.040337286426 -1583.12000384337 -0.004342936117 -1583.12081841968 -0.000814576304 -1583.12088820303 -0.000069783348 -1583.12089546122 -0.000007258197 -1583.12082798428 0.000067476941 -1583.12083600249 -0.000008018210 -1583.12083414553 0.000001856961 -1583.12083628931 -0.000002143783 -1583.12083635238 -0.000000063062 -1583.12083635297 -0.000000000598 -1583.12083635315 -0.000000000181 -1583.12083635307 0.000000000086 -1583.12083635 18 1.578480336677e+03 -8.649077057351e+03 3.017775252979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. 2.32214903e+00 4.75950754e-01 1.55366404e-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 51 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.115867797 0.012464343 -0.049702738 0.009129685 0.018799852 -0.073280034 -0.022087089 0.005524324 -0.008089342 -0.037799506 -0.173531780 0.059226273 -0.123431242 0.144077803 0.037587205 0.001034798 -0.011010580 -0.017864540 0.041580645 0.009398606 0.017967497 -0.006645502 -0.000982533 -0.003182920 -0.007321104 0.001343391 0.008330733 -0.007993021 -0.001817711 0.010194660 -0.000025544 0.006309322 0.001921994 -0.006992543 -0.012409205 0.062983149 -0.002983496 -0.001942288 0.009843597 -0.001563170 -0.000052862 -0.004600792 0.006117215 -0.006516279 0.010675527 -0.000402871 -0.000790700 0.002434796 -0.001053728 0.006714636 -0.006482170 0.004575616 0.002426138 -0.011059017 0.009200208 -0.006010697 0.007010592 0.005443175 0.005784818 0.003395348 0.007124721 0.000064799 -0.007207616 0.007992924 0.000492591 0.003440940 -0.003024845 0.009856124 -0.004478181 -0.005843444 -0.009266431 -0.001842114 -0.003809833 -0.004190704 -0.000084786 -0.006943617 0.000715449 -0.002609329 0.015731527 0.000848110 -0.082342489 -0.001367983 -0.003660395 -0.001414089 0.002157712 0.000847684 -0.001622142 0.002302243 -0.000196530 -0.002169524 0.002322191 0.000967746 -0.001005236 -0.001619601 0.000732219 -0.001366309 0.000742734 0.002676277 0.003049301 -0.000937104 -0.000144195 0.002035794 0.001756280 0.003678690 0.003945138 0.000820367 0.003020692 0.000981091 0.002745641 0.002012050 0.005676659 0.005992915 -0.004559140 -0.002017088 -0.001643003 -0.001709498 0.005012520 -0.001247411 0.000575442 -0.000138764 0.002886933 -0.002002217 0.001700111 0.004233299 -0.000736001 -0.002238300 0.001792801 0.001102735 0.000532506 0.002037582 -0.000616892 0.001416398 0.004254255 0.012032527 0.001390640 0.002495803 -0.006887399 0.002100889 -0.000543844 -0.001264100 0.000285133 -0.010358978 -0.002674199 -0.005658486 0.000708787 -0.003126770 0.010163189 0.000459296 0.003472941 0.008691866 -0.005868673 0.000159798 0.008462459 0.173531780 0.026981330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1583.21133672654 -1583.21140690012 -0.000070173582 -1583.21140493373 0.000001966390 -1583.21140822549 -0.000003291758 -1583.21137605070 0.000032174788 -1583.21133755404 0.000038496658 -1583.21138503726 -0.000047483211 -1583.21138412393 0.000000913325 -1583.21138484364 -0.000000719705 -1583.21138653637 -0.000001692734 -1583.21138656945 -0.000000033084 -1583.21138656952 -0.000000000061 -1583.21138656957 -0.000000000053 -1583.21138657 13 1.576326040295e+03 -8.549227954995e+03 2.969717404322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 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 V V V V V V V V V V V V V V V V V V V V V V V -88.278992 -18.773447 -18.766435 -18.764067 -18.757663 -14.035409 -14.000747 -9.992558 -9.971903 -9.950098 -9.948203 -9.937410 -9.934884 -9.929613 -9.925189 -9.924714 -9.923980 -9.923150 -9.918887 -9.918609 -9.917875 -9.916381 -9.916026 -9.912508 -9.909063 -9.907114 -9.905873 -7.871238 -5.891490 -5.889414 -5.887678 -0.962526 -0.952366 -0.943250 -0.874864 -0.842879 -0.841210 -0.799946 -0.772867 -0.754148 -0.714385 -0.709151 -0.699053 -0.689793 -0.681959 -0.661948 -0.642823 -0.602855 -0.586744 -0.574642 -0.571378 -0.560040 -0.553660 -0.539739 -0.525029 -0.495512 -0.481472 -0.468056 -0.458314 -0.452745 -0.448038 -0.443590 -0.435403 -0.425891 -0.424344 -0.422049 -0.413095 -0.408418 -0.402419 -0.396635 -0.392898 -0.389143 -0.386125 -0.382227 -0.377774 -0.375409 -0.374460 -0.362517 -0.359608 -0.350927 -0.346836 -0.341450 -0.331056 -0.329760 -0.322678 -0.316883 -0.310603 -0.302297 -0.300114 -0.296581 -0.287797 -0.266837 -0.261750 -0.243438 -0.241301 -0.240142 -0.236465 -0.234294 -0.234061 -0.229685 -0.208200 -0.199618 -0.186302 -0.120692 -0.100335 -0.050794 -0.044913 -0.042044 -0.023140 -0.013850 -0.010876 0.019801 0.030745 0.046304 0.062279 0.070134 0.074453 0.083423 0.088488 0.090632 0.094528 0.097423 0.102252 0.110181 0.117115 0.123830 0.124699 0.127047 0.133208 0.136133 0.142016 0.146986 0.150242 0.152298 0.152998 0.157246 0.161909 0.163489 0.168196 0.176406 0.183262 0.187069 0.191859 0.201559 0.204528 0.210711 0.212327 0.213812 0.219138 0.226550 0.227900 0.231362 0.234258 0.240014 0.245777 0.250198 0.255942 0.262939 0.265725 0.270681 0.277613 0.287845 0.288418 0.293465 0.298533 0.310722 0.311511 0.316457 0.321415 0.322942 0.330826 0.334645 0.336989 0.339439 0.345768 0.350549 0.354614 0.359409 0.363978 0.364810 0.374265 0.377171 0.382627 0.388497 0.395370 0.399811 0.405155 0.408036 0.410239 0.414383 0.418138 0.423419 0.431813 0.432734 0.435225 0.439786 0.447334 0.449652 0.454248 0.464768 0.470796 0.479512 0.487489 0.492977 0.504625 0.508228 0.512823 0.517192 0.532314 0.537222 0.560060 0.567459 0.573079 0.583298 0.585919 0.606937 0.611351 0.617519 0.623054 0.629258 0.637012 0.649558 0.654746 0.657505 0.681502 0.688610 0.697217 0.708529 0.717537 0.725183 0.736227 0.744093 0.759927 0.763318 0.775372 0.783916 0.789763 0.796693 0.801820 0.814246 0.815162 0.829584 0.834048 0.841310 0.853989 0.865563 0.880241 0.882549 0.889415 0.910344 0.930027 0.937372 0.949704 0.959650 0.961965 0.976426 0.979325 0.983156 0.994226 1.004595 1.015658 1.035470 1.036828 1.047334 1.050766 1.065530 1.076802 1.083122 1.087676 1.097727 1.112394 1.121994 1.142596 1.157796 1.169620 1.188125 1.209057 1.224452 1.239702 1.268020 1.298614 1.305690 1.316686 1.342651 1.363009 1.373434 1.412291 1.449374 1.461178 1.479034 1.508374 1.540164 1.602830 1.686010 1.727764 5.064847 5.074656 5.101577 7.266189 22.300171 22.320672 22.494891 22.509422 22.527528 22.550909 22.564621 22.573632 22.578448 22.596507 22.613180 22.627950 22.661193 22.671044 22.679169 22.695430 22.699529 22.719406 22.774422 22.784891 31.497647 31.508225 41.403618 41.426805 41.504730 41.548938 191.486611 121.097980 29.118347 29.119296 29.119634 29.117005 22.047574 22.048821 15.954887 15.959381 15.956240 15.954124 15.957695 15.954351 15.958177 15.955753 15.952480 15.956147 15.954875 15.955421 15.954233 15.954362 15.954477 15.956421 15.954457 15.957144 15.953678 15.954332 18.405245 17.467228 17.473459 17.476600 2.600265 2.609508 2.506149 2.861793 1.841147 1.769129 1.491657 1.595039 1.436467 1.769141 1.642558 1.646296 1.657060 1.620306 1.591756 1.677146 1.681358 2.185901 1.476144 1.822226 1.451558 1.449495 1.433259 1.553244 1.304878 1.228772 1.454464 1.275670 1.330692 1.502730 1.368339 1.215500 1.348169 1.921877 1.402273 1.268713 1.289829 1.266227 1.239182 1.358414 1.472673 1.501449 1.435307 1.283170 1.918409 1.647414 1.382635 1.682524 1.308763 1.402944 1.221858 1.457840 1.236602 1.460502 1.205167 1.478100 1.365015 1.511609 1.591264 1.931666 1.831214 1.632701 2.140621 2.205070 1.337478 2.070613 1.464801 1.921934 1.535837 2.215295 1.807090 1.761300 2.724997 1.747169 1.402237 2.833632 1.442711 1.917691 1.682258 2.509215 2.777462 1.613251 1.287458 1.271360 1.182565 1.123536 1.452530 1.413334 1.308822 1.347222 1.471152 1.294815 1.352897 1.543745 1.269533 1.280693 1.267026 1.265804 1.421835 1.358507 1.322645 1.254786 1.286075 1.341316 1.413922 1.321955 1.355856 1.409151 1.473939 1.384489 1.831290 1.281423 1.368117 1.570643 1.475458 1.469394 1.391877 1.415510 1.432710 1.457022 1.346741 1.382884 1.456686 1.630432 1.624703 1.430117 1.603371 1.326058 1.404824 1.431010 1.670968 1.522355 1.712711 1.491255 1.616379 1.530528 1.565530 1.648257 1.704944 1.857057 1.751475 1.645212 1.662169 1.879579 1.972243 1.730398 2.026653 1.938916 1.714073 1.740232 1.723246 1.939719 1.833098 1.699994 1.978619 2.036011 1.879845 2.186899 2.030367 1.926882 1.924171 2.020890 1.973544 1.905454 2.219375 2.065309 2.126250 2.206186 2.126767 2.113268 2.008695 1.806162 1.997593 2.195019 1.991599 2.049133 2.328963 2.431312 1.891066 2.198395 2.380706 2.051206 2.503530 2.218135 2.840026 2.773135 3.020167 2.755388 2.256247 2.601831 2.256490 2.572256 2.160829 2.408881 2.432196 2.368715 2.609146 2.474155 2.264802 2.481844 2.335400 2.431221 2.502345 2.430540 2.651149 2.370133 2.596609 2.511312 2.587898 2.634362 2.478022 2.441590 2.621298 3.015251 2.696841 2.984989 2.954440 2.854591 2.916919 2.929118 2.878799 2.944112 2.878541 2.877447 2.912540 2.991475 2.936619 2.979915 2.999679 2.988431 2.770784 2.885727 2.914646 2.873871 2.817614 2.659307 2.734105 2.766349 2.766474 2.828046 2.726933 2.743920 2.816927 2.640097 2.895354 2.818572 2.879643 2.721177 2.901158 2.926033 2.776644 2.877833 3.304625 3.512097 4.346510 3.331699 2.990302 3.266830 3.012168 3.053454 4.386957 3.706725 5.095589 4.695734 13.870322 13.871180 13.825436 29.673213 57.410887 57.410714 57.414654 57.394954 57.413376 57.406181 57.403319 57.407589 57.407165 57.413057 57.398109 57.399766 57.383959 57.401080 57.387607 57.386407 57.388718 57.397817 57.383374 57.382428 80.068758 80.071068 105.858471 105.856072 105.848575 105.843634 495.219211 1.576326040295D+03 PT53151.500S Wed Nov 1 16:51:13 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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|51 H 1S|2S 0.74090 1.22760 0.97429 1.00764 1.16501 0.34022 1.79773 1.80124 1.80018 0.20909 0.20705 0.20814 0.71595 0.76605 0.75650 0.41677 0.18950 0.41749 1.13244 0.85922 0.97223 0.84312 1.28671 1.03687 1.08392 0.41955 0.34612 0.20297 1.13228 0.85953 0.93921 0.91192 1.21298 0.97832 1.27220 0.46951 0.20978 0.49567 1.13253 0.85906 0.95740 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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 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 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 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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|51 H 1S|2S 0.74111 1.22726 0.97866 1.00507 1.16373 0.57323 1.79790 1.79553 1.79627 0.21015 0.20839 0.21005 0.69873 0.69060 0.67956 0.53759 0.25595 0.46685 1.13254 0.85915 0.97549 0.86658 1.31314 1.05380 0.99894 0.42286 0.29027 0.30747 1.13236 0.85945 0.94499 0.92256 1.18301 0.98764 1.26456 0.45847 0.23264 0.48347 1.13289 0.85892 0.97974 1.01796 1.19326 0.90804 1.15003 0.50180 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0.51198 0.30459 0.51305 0.24742 0.51171 0.29401 0.51558 0.24542 0.51023 0.20854 0.51548 0.25174 0.51521 0.24826 0.50803 0.19969 0.51073 0.20374 0.48823 0.16821 0.51419 0.25876 0.51366 0.25110 0.49528 0.22003 0.50149 0.22312 0.50176 0.22428 0.50137 0.21590 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 51 S O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.963369 -0.220241 -0.469150 -0.551081 -0.528669 -0.320180 -0.530179 -0.156782 -0.434923 -0.578420 -0.424659 0.025294 0.385979 0.112634 -0.396157 -0.408194 -0.175902 -0.352395 -0.224788 0.391653 -0.245528 -0.364323 -0.373397 0.333377 -0.365053 -0.300250 -0.737168 0.219887 0.235132 0.214392 0.235393 0.225866 0.216206 0.247736 0.243342 0.183422 0.239532 0.194280 0.238996 0.281229 0.232778 0.236528 0.292278 0.285532 0.343565 0.227049 0.235232 0.284685 0.275385 0.273954 0.282732 0.00000 9.64872360e-01 1.87073076e-01 -3.32869823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4525 0.4755 -0.8461 2.6375 -157.2267 -161.3556 -178.1053 -12.6276 30.6752 10.7117 8.3359 4.2069 -12.5428 -12.6276 30.6752 10.7117 68.3728 133.6401 -129.7252 32.9100 -139.6845 -108.9561 113.1336 28.5379 -67.9324 -68.5508 -18470.5596 -4077.5617 -1324.8550 -1227.2583 415.1349 -1955.6220 762.5488 -609.6898 634.8340 -4420.7355 -4294.4360 -976.5887 386.7162 89.3225 -721.9723 0 -1583.2113866 9.659E-9 8.52E-6 6.1975021,3.1277321,-9.3252342,-9.3883472,22.8062952,7.9639143 C01 [X(C20H24N2O4S1)] 0.9648724 0.1870731 -0.3328698 @ 0.000020427 0.000041467 -0.000015436 0.000013326 0.000024946 -0.000020360 0.000008939 0.000005616 -0.000004121 -0.000001246 -0.000007364 -0.000005435 0.000000205 -0.000008809 0.000007653 -0.000008724 -0.000004604 -0.000000084 -0.000019902 -0.000026236 0.000010841 -0.000000819 0.000013481 -0.000013656 0.000004516 -0.000002863 0.000006969 -0.000005450 0.000008596 -0.000001621 0.000006105 0.000000009 0.000005967 -0.000009535 -0.000040739 0.000034374 0.000002614 0.000003648 -0.000000334 -0.000005991 0.000009685 -0.000010056 -0.000008430 0.000008008 0.000004785 0.000000809 0.000000114 0.000004082 -0.000003584 -0.000003072 -0.000002797 0.000007353 -0.000001995 0.000003770 -0.000001793 0.000000023 0.000002180 0.000002922 -0.000006001 0.000000045 -0.000002985 0.000002867 -0.000000293 -0.000001729 -0.000008686 0.000002388 0.000009831 0.000003182 0.000008755 0.000006655 0.000025624 0.000005633 0.000002328 0.000001000 0.000000788 -0.000001170 -0.000004270 -0.000005972 -0.000009381 -0.000005974 -0.000010212 -0.000001051 -0.000001611 0.000001486 -0.000001098 -0.000001597 0.000000035 -0.000001764 0.000000990 0.000000384 -0.000001653 -0.000001682 -0.000002614 0.000003472 -0.000004185 0.000001752 0.000002577 -0.000001114 0.000000535 0.000001245 0.000001543 -0.000001819 0.000003779 -0.000000936 -0.000001558 -0.000000178 -0.000002083 0.000000259 0.000000750 0.000002257 0.000000132 -0.000001998 -0.000002702 -0.000003508 -0.000000079 0.000000831 0.000000449 -0.000001277 0.000000285 0.000000714 -0.000000014 0.000001510 0.000001092 -0.000000042 0.000000359 0.000001966 -0.000005710 0.000000088 0.000000657 0.000000039 -0.000000528 -0.000004340 -0.000006160 -0.000000727 -0.000000531 0.000001045 -0.000003085 -0.000003026 -0.000000038 -0.000004281 -0.000001506 0.000004227 -0.000002513 -0.000000282 0.000003495 -0.000003170 0.000002980 -0.000007629 -0.000002899 -0.000003595 0.000002771 -0.000002402 0.000002485 364.28999999999974 AuxInfo=1/0/N:27,19,21,16,18,10,9,22,23,25,26,11,15,13,20,8,24,14,17,12,6,7,3,2,4,5,1/E:(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:51SO1OO1O1NNCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s9;s6s8;s2s8;s10;s12s13;s6;s13;s3s15;s14;s16;s17;s18s19;s20;s20;s7;s22s24;s23s24;s1;s8;s9;s9;s10;s10;s11;s11;s6;s15;s15;s17;s16;s18;s19;s21;s22;s23;s3;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000195618 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H24N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.28999999999974 0 1 AuxInfo=1/0/N:27,19,21,16,18,10,9,22,23,25,26,11,15,13,20,8,24,14,17,12,6,7,3,2,4,5,1/E:(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:51SO1OO1O1NNCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s9;s6s8;s2s8;s10;s12s13;s6;s13;s3s15;s14;s16;s17;s18s19;s20;s20;s7;s22s24;s23s24;s1;s8;s9;s9;s10;s10;s11;s11;s6;s15;s15;s17;s16;s18;s19;s21;s22;s23;s3;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6110.inp" -scrdir="/scratch/" chk=000195618-Freq.chk nprocshared=4 mem=3GB #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 000195618 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000202 0.000051 0.063000 0.024034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.468849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2419.9730762358 326 756 326 103 103 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 51 51 51 1.00e+00 60 F C20H24N2O4S 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 0 364.28999999999974 AuxInfo=1/0/N:27,19,21,16,18,10,9,22,23,25,26,11,15,13,20,8,24,14,17,12,6,7,3,2,4,5,1/E:(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.3,24.1,25.1,26.1/rA:51SO1OO1O1NNCCCCC3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s9;s6s8;s2s8;s10;s12s13;s6;s13;s3s15;s14;s16;s17;s18s19;s20;s20;s7;s22s24;s23s24;s1;s8;s9;s9;s10;s10;s11;s11;s6;s15;s15;s17;s16;s18;s19;s21;s22;s23;s3;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2872743 0.0566218 0.0484933 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= 23005 NPrTT= 116078 LenC2= 16948 LenP2D= 50872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.94D-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= 299 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1582.39664144867 -1581.72890186547 0.667739583198 -1580.67379856282 1.055103302655 -1581.78767452958 -1.113875966760 -1583.01190391525 -1.224229385669 -1582.94310192056 0.068801994688 -1583.16855325531 -0.225451334754 -1583.20542108959 -0.036867834281 -1583.20783393253 -0.002412842937 -1583.21075236437 -0.002918431835 -1583.21130491975 -0.000552555383 -1583.21133519133 -0.000030271583 -1583.21134120717 -0.000006015840 -1583.21134974310 -0.000008535929 -1583.21135633803 -0.000006594924 -1583.21134493751 0.000011400514 -1583.21135933734 -0.000014399823 -1583.21136049514 -0.000001157804 -1583.21136054360 -0.000000048460 -1583.21136054889 -0.000000005293 -1583.21136054970 -0.000000000808 -1583.21136054970 -0.000000000004 -1583.21136054978 -0.000000000079 -1583.21136055 23 1.576326113582e+03 -8.549228092782e+03 2.969717542414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 402653184 MDV= 402434495 LenX= 402434495 LenY= 402327778 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652344 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= 610000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.00D+03 1.99D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 5.09D+02 5.41D+00. 153 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.75D+00 2.34D-01. 153 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 8.47D-04 3.35D-03. 105 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 2.09D-07 9.92D-05. 8 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.36D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 4.21D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.648 38.475 328.843 -9.159 -3.015 163.605 671.142 117.329 761.250 -50.573 -20.591 356.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8555.700S Wed Nov 1 17:27:21 2017 -88.27900 -18.77344 -18.76644 -18.76408 -18.75766 -14.03541 -14.00075 -9.99255 -9.97190 -9.95010 -9.94820 -9.93741 -9.93488 -9.92961 -9.92518 -9.92470 -9.92398 -9.92315 -9.91888 -9.91860 -9.91786 -9.91638 -9.91602 -9.91251 -9.90906 -9.90711 -9.90588 -7.87125 -5.89150 -5.88942 -5.88769 -0.96253 -0.95236 -0.94325 -0.87487 -0.84288 -0.84121 -0.79994 -0.77287 -0.75414 -0.71439 -0.70915 -0.69905 -0.68979 -0.68196 -0.66195 -0.64282 -0.60285 -0.58675 -0.57464 -0.57138 -0.56004 -0.55366 -0.53974 -0.52503 -0.49551 -0.48147 -0.46806 -0.45831 -0.45274 -0.44804 -0.44359 -0.43540 -0.42589 -0.42435 -0.42205 -0.41309 -0.40842 -0.40242 -0.39663 -0.39290 -0.38914 -0.38612 -0.38223 -0.37777 -0.37541 -0.37446 -0.36251 -0.35960 -0.35093 -0.34683 -0.34145 -0.33105 -0.32976 -0.32268 -0.31687 -0.31060 -0.30229 -0.30011 -0.29658 -0.28780 -0.26684 -0.26175 -0.24344 -0.24131 -0.24014 -0.23647 -0.23429 -0.23406 -0.22969 -0.20820 -0.19962 -0.18631 -0.12069 -0.10033 -0.05079 -0.04491 -0.04204 -0.02314 -0.01385 -0.01089 0.01979 0.03075 0.04630 0.06228 0.07014 0.07445 0.08344 0.08850 0.09064 0.09454 0.09743 0.10225 0.11019 0.11712 0.12383 0.12471 0.12705 0.13321 0.13613 0.14202 0.14699 0.15025 0.15230 0.15300 0.15725 0.16191 0.16349 0.16820 0.17641 0.18327 0.18706 0.19187 0.20157 0.20454 0.21073 0.21233 0.21381 0.21915 0.22655 0.22790 0.23139 0.23427 0.24001 0.24580 0.25021 0.25595 0.26296 0.26583 0.27070 0.27762 0.28785 0.28846 0.29347 0.29854 0.31075 0.31154 0.31649 0.32143 0.32296 0.33082 0.33465 0.33701 0.33945 0.34578 0.35058 0.35464 0.35941 0.36397 0.36484 0.37425 0.37720 0.38267 0.38849 0.39536 0.39981 0.40515 0.40801 0.41025 0.41441 0.41813 0.42341 0.43183 0.43273 0.43524 0.43980 0.44733 0.44966 0.45425 0.46478 0.47081 0.47953 0.48752 0.49297 0.50461 0.50824 0.51283 0.51718 0.53230 0.53724 0.56006 0.56747 0.57309 0.58331 0.58594 0.60694 0.61133 0.61753 0.62305 0.62926 0.63701 0.64956 0.65474 0.65751 0.68147 0.68859 0.69722 0.70852 0.71753 0.72518 0.73622 0.74409 0.75991 0.76332 0.77537 0.78390 0.78976 0.79667 0.80182 0.81424 0.81515 0.82957 0.83406 0.84130 0.85398 0.86558 0.88023 0.88256 0.88942 0.91035 0.93003 0.93737 0.94970 0.95965 0.96197 0.97643 0.97931 0.98316 0.99423 1.00461 1.01568 1.03547 1.03684 1.04735 1.05077 1.06553 1.07681 1.08313 1.08768 1.09772 1.11242 1.12202 1.14260 1.15787 1.16964 1.18816 1.20905 1.22447 1.23971 1.26802 1.29862 1.30573 1.31670 1.34266 1.36301 1.37345 1.41232 1.44939 1.46119 1.47904 1.50839 1.54016 1.60283 1.68603 1.72776 5.06483 5.07463 5.10156 7.26616 22.30018 22.32068 22.49490 22.50942 22.52753 22.55091 22.56463 22.57364 22.57845 22.59651 22.61318 22.62796 22.66120 22.67105 22.67918 22.69544 22.69954 22.71941 22.77443 22.78489 31.49764 31.50822 41.40361 41.42680 41.50473 41.54894 191.48660 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 51 S O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.963222 -0.220298 -0.469192 -0.551067 -0.528638 -0.320212 -0.530161 -0.156744 -0.434978 -0.578417 -0.424490 0.025444 0.386056 0.112613 -0.396119 -0.408185 -0.175853 -0.352511 -0.224818 0.391948 -0.245546 -0.364465 -0.373604 0.333326 -0.365070 -0.300015 -0.737091 0.219853 0.235116 0.214389 0.235403 0.225834 0.216199 0.247718 0.243343 0.183414 0.239509 0.194203 0.238982 0.281248 0.232791 0.236517 0.292272 0.285619 0.343569 0.227015 0.235137 0.284691 0.275372 0.273946 0.282725 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C 0.963222 -0.220298 -0.125623 -0.551067 -0.528638 -0.076868 -0.245469 0.063109 0.014527 -0.117180 0.039426 0.025444 0.386056 0.112613 0.026803 -0.169203 0.018350 -0.071263 0.007973 0.391948 -0.009028 -0.072193 -0.087985 0.333326 -0.138055 -0.064878 0.094953 0.00000 9.66022104e-01 1.68752973e-01 -3.38913060e-01 4.06647516e+02 3.84745054e+01 3.28842722e+02 -9.15851033e+00 -3.01491765e+00 1.63604786e+02 -5.6341 -3.3971 -0.0016 -0.0013 -0.0004 2.7522 7.1596 10.5282 15.5624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8558 10.3619 15.2226 19.6264 26.0783 40.6445 51.7569 68.5281 76.6100 104.9815 117.5025 141.5346 146.7357 156.9327 161.0474 163.6941 180.6381 185.8079 206.4488 215.2720 249.2056 252.8751 273.9219 287.4198 307.7064 322.7320 339.3045 346.0235 354.1681 386.0888 397.9197 406.0669 414.9105 430.0144 442.1104 473.7002 490.1283 496.3710 532.0370 539.3023 572.2468 584.8895 606.9926 613.9333 632.8344 664.4850 698.8850 714.8103 722.3209 750.2166 753.4882 783.7833 802.9438 814.6885 825.5346 839.7882 840.5978 855.7221 877.3801 889.6658 907.6458 908.6338 935.2283 965.5394 973.9835 978.4214 979.4615 988.1944 1001.5669 1004.4943 1007.1515 1011.7595 1020.2489 1027.9021 1036.9304 1044.3899 1070.4373 1094.5904 1103.7754 1112.6699 1127.5691 1137.1724 1148.8694 1152.2535 1172.3064 1175.6729 1182.9997 1205.5952 1207.8981 1215.6845 1216.4553 1230.5143 1236.8418 1252.3524 1263.5587 1285.9847 1296.1139 1301.3849 1308.6030 1314.3795 1330.6304 1334.9790 1353.8670 1368.3870 1385.1357 1387.2854 1392.3282 1414.0429 1416.0244 1421.7695 1440.7332 1450.7098 1451.4652 1471.6416 1473.1597 1477.9957 1487.9423 1491.2817 1566.3170 1567.2160 1584.9541 1610.4958 1616.6344 2837.2227 2885.6541 2905.6812 2935.2571 2954.0408 2988.3310 3016.9061 3034.2958 3034.5362 3037.4336 3062.6441 3115.2496 3121.1617 3135.6118 3137.5181 3150.6791 3152.5622 3166.4071 3184.8820 3185.6825 3193.2330 3314.3511 3398.8636 3566.2357 4.7715 6.7636 5.6881 5.2419 5.2343 5.9536 4.9878 5.2271 4.3289 5.8984 4.0430 4.3916 3.2504 2.7683 1.7649 2.0335 4.5961 3.2061 4.8964 4.5476 3.9911 2.1609 1.1782 4.1180 6.9184 5.7732 4.4332 3.5265 4.8652 6.8553 4.2681 3.5775 3.5135 3.9582 3.2876 4.6188 3.6648 4.0102 4.4614 4.3057 3.5210 6.7059 3.3689 3.4243 6.7495 4.1679 1.5625 3.5087 2.9642 3.3988 1.5724 2.2952 11.1165 2.9548 4.9423 1.3091 2.2495 1.6759 2.1006 1.3911 2.0496 1.5921 1.7543 1.9282 3.1407 1.3559 1.4146 1.6389 1.4057 1.8138 1.5561 2.5682 1.8218 2.5768 2.2422 3.3244 2.5940 2.0471 1.6805 1.3824 2.0778 3.2029 1.4949 1.3690 1.1415 1.2860 1.2449 2.0657 1.4569 1.4305 1.5010 1.9749 2.2845 1.2839 1.3685 1.2556 1.2703 1.4645 1.1603 1.2966 1.4912 1.5179 1.6393 1.6436 1.5584 6.3556 3.9855 1.0529 1.0583 3.1654 2.3581 1.2081 1.1936 1.1302 1.3347 1.5755 1.3977 1.6093 9.1450 6.5249 7.1823 6.0628 6.9961 1.0717 1.0815 1.0794 1.0652 1.0670 1.0636 1.0953 1.0888 1.0921 1.0248 1.0994 1.0883 1.0872 1.0969 1.0891 1.0936 1.0898 1.1003 1.0951 1.1074 1.1071 1.0741 1.0736 1.0660 0.0001 0.0004 0.0008 0.0012 0.0021 0.0058 0.0079 0.0145 0.0150 0.0383 0.0329 0.0518 0.0412 0.0402 0.0270 0.0321 0.0884 0.0652 0.1230 0.1242 0.1460 0.0814 0.0521 0.2004 0.3859 0.3543 0.3007 0.2488 0.3596 0.6021 0.3982 0.3476 0.3564 0.4312 0.3786 0.6106 0.5187 0.5821 0.7441 0.7378 0.6793 1.3516 0.7313 0.7604 1.5926 1.0843 0.4497 1.0563 0.9112 1.1271 0.5260 0.8308 4.2227 1.1555 1.9845 0.5439 0.9365 0.7230 0.9527 0.6487 0.9948 0.7744 0.9040 1.0591 1.7554 0.7648 0.7996 0.9430 0.8308 1.0783 0.9300 1.5490 1.1173 1.6041 1.4204 2.1364 1.7512 1.4451 1.2063 1.0084 1.5565 2.4403 1.1625 1.0709 0.9243 1.0473 1.0265 1.7690 1.2524 1.2456 1.3086 1.7618 2.0591 1.1864 1.2873 1.2234 1.2573 1.4613 1.1707 1.3197 1.5556 1.5938 1.7703 1.8133 1.7616 7.2067 4.5522 1.2404 1.2503 3.7700 2.8839 1.4981 1.4816 1.4422 1.7066 2.0277 1.8232 2.1087 13.2188 9.4424 10.6304 9.2650 10.7728 5.0828 5.3058 5.3693 5.4072 5.4861 5.5963 5.8738 5.9065 5.9253 5.5707 6.0757 6.2225 6.2400 6.3541 6.3166 6.3960 6.3817 6.4996 6.5450 6.6216 6.6515 6.9516 7.3074 7.9879 1.2120 1.6693 3.8056 2.7259 0.9010 0.9213 0.8462 2.6296 4.6006 8.0394 0.8002 9.8391 0.1754 3.0991 1.2225 5.5720 17.5847 1.0408 11.7431 12.7563 0.7293 1.8887 114.0260 47.6974 14.9190 22.7599 44.9606 12.1192 8.5227 9.0019 1.9085 4.7153 18.1795 1.2701 3.3302 4.0557 2.7949 3.6073 2.8706 16.0892 52.8295 39.3102 5.0674 6.6110 1.5433 5.3907 47.6352 7.5382 9.4690 4.1754 57.3270 13.5193 59.3943 11.7900 10.1338 16.8900 1.7856 49.8107 102.7126 0.9566 26.6489 21.5387 40.7973 13.8048 70.1960 27.7645 5.5876 5.8867 0.9743 7.9941 2.5254 7.6012 27.7258 2.0714 1.2202 52.2388 0.6404 5.4388 0.6031 1.9907 5.9272 109.1243 54.0370 6.4171 14.4494 9.2936 9.7262 0.4793 5.4591 27.4823 8.5226 78.1760 28.9517 1.2334 1.4762 18.8193 14.8477 30.0538 7.0627 2.0208 3.0450 18.1469 8.9519 52.5140 13.9633 4.1226 5.0257 11.2078 12.8817 12.1197 31.8553 22.6298 20.4671 2.7439 3.3438 18.4562 9.1504 18.4714 107.5411 1.2608 66.3043 48.9456 35.6754 161.5607 50.7010 14.9237 45.8119 15.7083 27.4391 25.4087 10.6440 40.3708 0.4278 38.7490 8.8846 4.9083 12.0430 11.2462 9.8759 6.9924 33.0805 2.2953 0.4940 0.7248 11.8065 1.1474 7.1686 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.02 0.05 0.03 0.02 0.19 0.01 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