Gaussian 09 GINC-KIMIK2021 CBGUSER 000218175 EM64L-G09RevD.01 29-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 336.3493999999997 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,23,24,7,8,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:17.3,18.3,21.2,22.2/rA:58SSN2N2NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14s17;s15;s16s19;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20803.inp" -scrdir="/scratch/" chk=000218175.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 000218175 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 32 32 14 14 14 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 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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 R54 R55 R56 R57 R58 R59 1 1 2 3 3 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 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 23 23 24 24 2 23 24 7 21 8 22 21 55 56 22 57 58 9 10 25 11 12 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 19 39 40 20 41 42 18 43 44 45 46 20 47 48 49 50 23 24 51 52 53 54 2.0391 1.8022 1.8012 1.4785 1.2922 1.4828 1.2953 1.4357 1.0185 1.0127 1.43 1.0127 1.0127 1.5472 1.5475 1.1299 1.5458 1.5455 1.1246 1.5331 1.1088 1.1065 1.5334 1.1087 1.1133 1.5315 1.1121 1.1064 1.533 1.1066 1.1099 1.5335 1.1075 1.118 1.5351 1.108 1.1081 1.5332 1.1116 1.1132 1.5357 1.1062 1.1078 1.5345 1.1079 1.108 1.107 1.1135 1.5341 1.1079 1.1073 1.1077 1.1077 1.5111 1.5047 1.1145 1.1106 1.1115 1.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 2 1 7 8 21 21 55 22 22 57 3 3 3 9 9 10 4 4 4 11 11 12 7 7 7 13 13 27 7 7 7 14 14 29 8 8 8 15 15 31 8 8 8 16 16 33 9 9 9 17 17 35 10 10 10 18 18 37 11 11 11 19 19 39 12 12 12 20 20 41 13 13 13 18 18 43 14 14 14 17 17 45 15 15 15 20 20 47 16 16 16 19 19 49 3 3 5 4 4 6 1 1 1 21 21 51 2 2 2 22 22 53 1 2 3 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 21 22 55 56 56 57 58 58 9 10 25 10 25 25 11 12 26 12 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 20 47 48 47 48 48 19 49 50 49 50 50 5 23 23 6 24 24 21 51 52 51 52 52 22 53 54 53 54 54 106.4944 107.3082 126.6842 124.0871 113.8892 114.7054 110.566 115.9425 116.5661 110.9132 113.7103 104.8476 108.4627 112.3069 109.0457 108.2415 106.8361 108.7263 111.2727 115.0645 106.8569 108.1128 111.5018 110.7389 109.8978 109.0313 110.4533 105.0233 114.7631 109.5359 108.0334 109.2273 109.5365 105.3181 114.8738 108.6252 108.5833 108.8279 109.8704 105.6544 113.5025 108.9547 109.2404 109.9734 109.6618 105.1699 113.8777 109.2414 109.3875 108.9065 109.1923 105.931 114.6856 109.4078 108.374 109.4577 109.1727 105.3214 113.0378 109.6275 108.7158 110.6817 109.5182 104.9251 112.5527 110.5271 109.0234 109.8926 108.8711 105.7272 113.8732 109.4853 108.8467 109.5067 109.0857 105.7203 112.5669 109.202 110.0886 108.8453 110.3676 105.5124 113.6545 109.1413 109.6683 108.8214 109.6155 105.6233 113.6745 109.1476 109.5257 108.9657 109.5066 105.7123 117.1473 129.9451 112.745 127.5822 117.6797 114.5699 106.281 112.7398 110.3442 110.1986 112.1345 105.2628 109.6096 107.6148 111.6541 111.7544 110.4822 105.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 23 2 2 2 1 1 1 21 21 21 7 7 22 22 22 8 8 55 55 56 56 57 57 58 58 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 11 11 11 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 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 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 15 15 15 47 47 47 48 48 48 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 2 23 23 23 24 24 24 7 7 7 21 21 8 8 8 22 22 21 21 21 21 22 22 22 22 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 21 51 52 22 53 54 9 10 25 5 23 11 12 26 6 24 3 23 3 23 4 24 4 24 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 20 47 48 20 47 48 20 47 48 19 49 50 19 49 50 19 49 50 14 45 46 14 45 46 14 45 46 16 49 50 16 49 50 16 49 50 1 51 52 1 51 52 2 53 54 2 53 54 -85.8742 145.3931 24.5675 -92.8086 -59.9374 178.3324 62.8221 -55.3803 -178.4261 66.1115 174.4115 -0.5697 150.8772 -84.3774 34.5859 6.4339 -178.5649 7.2391 -176.9313 136.0445 -48.126 -23.7454 161.1218 -157.1438 27.7233 148.0418 26.4459 -89.1372 -93.0966 145.3075 29.7244 26.8751 -94.7208 149.6961 167.2179 43.9543 -70.2703 43.2716 -79.992 165.7834 -77.1662 159.5702 45.3456 87.4227 -34.6935 -149.1325 -33.3622 -155.4785 90.0826 -153.3836 84.5001 -29.9388 -164.6149 72.484 -41.9046 -44.8688 -167.7699 77.8414 74.4583 -48.4428 -162.8315 74.8424 -163.1635 -47.6307 -162.5767 -40.5826 74.9503 -47.6602 74.3339 -170.1333 36.7775 -86.6333 159.0223 160.2061 36.7953 -77.5491 -84.9194 151.6698 37.3254 88.104 -35.8905 -150.0659 -149.8894 86.116 -28.0594 -34.6522 -158.6468 87.1779 91.7345 -31.5576 -147.3588 -145.9269 90.781 -25.0202 -30.7429 -154.0351 90.1638 -55.1078 67.8445 -177.039 -177.2866 -54.3343 60.7822 67.4724 -169.5753 -54.4588 -89.9248 149.0683 33.6692 33.4593 -87.5477 157.0532 148.2645 27.2575 -88.1416 -76.4474 161.894 46.6298 46.9671 -74.6915 170.0442 162.1745 40.5159 -74.7483 -73.531 164.6067 49.3112 50.1144 -71.7479 172.9566 165.4752 43.6128 -71.6827 74.1192 -164.67 -49.3195 -48.8214 72.3893 -172.2601 -164.0817 -42.8709 72.4796 56.2388 178.202 -66.6139 178.0752 -59.9615 55.2226 -66.8673 55.0959 170.28 -92.6133 29.8346 146.7363 92.2287 -145.3234 -28.4217 113.1289 -127.6586 -10.323 -71.2257 47.9869 165.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 348 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 58 58 58 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= 24310 NPrTT= 117974 LenC2= 21525 LenP2D= 64621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.71D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00184 0.00256 0.00340 0.00377 0.00424 0.00513 0.00581 0.00630 0.00665 0.00744 0.00814 0.00937 0.01061 0.01201 0.01258 0.01452 0.01766 0.01805 0.01850 0.01951 0.02072 0.02698 0.02911 0.03239 0.03330 0.03362 0.03445 0.03796 0.03860 0.03918 0.04194 0.04232 0.04289 0.04393 0.04423 0.04530 0.04591 0.04677 0.04687 0.04716 0.04732 0.04770 0.04910 0.05280 0.05486 0.05539 0.05683 0.05721 0.05935 0.06052 0.06404 0.06453 0.06683 0.06783 0.07047 0.07207 0.07379 0.07783 0.07992 0.08331 0.08338 0.08436 0.08493 0.08519 0.08744 0.08771 0.08832 0.08858 0.08899 0.08904 0.09063 0.09152 0.09235 0.11007 0.11401 0.12033 0.12199 0.12363 0.12486 0.12622 0.12789 0.12882 0.13644 0.13985 0.14219 0.15151 0.15636 0.15888 0.15959 0.16016 0.16462 0.16837 0.17142 0.18257 0.18348 0.18854 0.19674 0.20590 0.21501 0.21627 0.22140 0.23700 0.24352 0.24758 0.25153 0.26020 0.26248 0.27041 0.27437 0.27534 0.27720 0.27909 0.28041 0.28205 0.28661 0.28983 0.29096 0.29197 0.29425 0.29738 0.30048 0.30354 0.30565 0.31112 0.31456 0.31784 0.32044 0.32224 0.32264 0.32346 0.32388 0.32449 0.32496 0.32530 0.32562 0.32638 0.32697 0.32740 0.32758 0.32817 0.32825 0.32832 0.32840 0.32856 0.32869 0.32889 0.32893 0.32927 0.32948 0.33002 0.33025 0.33379 0.33520 0.34088 0.35692 0.35756 0.40293 0.41621 0.42993 0.44877 0.45616 0.46220 0.48513 0.61541 0.73893 0.82364 3.32288 RFO step: Lambda=-1.60274526D-07. 1 2 0.00105348 0.00000061 0.00000032 0.00000006 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 R54 R55 R56 R57 R58 R59 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 4.31123 3.61624 3.59897 2.80142 2.47184 2.81676 2.47969 2.63884 1.92386 1.91928 2.63573 1.92220 1.92961 2.94656 2.93793 2.10640 2.93476 2.94580 2.11698 2.92840 2.09366 2.09328 2.93047 2.09177 2.09377 2.92811 2.09063 2.09576 2.93031 2.09474 2.09342 2.92611 2.09614 2.10166 2.93394 2.09694 2.09535 2.92966 2.09383 2.09448 2.93006 2.09685 2.09449 2.92869 2.09896 2.09675 2.09521 2.09599 2.92480 2.09650 2.09913 2.09645 2.09753 2.89122 2.87615 2.07531 2.08179 2.09253 2.07616 1.75074 1.75870 2.13089 2.09239 2.05749 2.12924 2.09643 2.10433 2.06814 2.06911 1.92123 1.86759 1.95051 1.99479 1.86171 1.86895 1.89646 1.89639 1.93986 1.99990 1.85108 1.88046 1.96969 1.88217 1.92464 1.89499 1.93281 1.85496 2.03344 1.87097 1.87134 1.90737 1.91465 1.85790 2.03033 1.85578 1.90000 1.91874 1.89128 1.86060 2.02161 1.88897 1.87769 1.92200 1.89831 1.84700 2.02522 1.90109 1.88917 1.88869 1.90095 1.85112 2.03159 1.91122 1.87387 1.88424 1.90887 1.84542 1.98148 1.91736 1.89081 1.93440 1.88320 1.85111 1.97483 1.92872 1.89624 1.92125 1.88584 1.85217 2.02736 1.89771 1.88678 1.88464 1.90582 1.85408 1.97323 1.89280 1.92699 1.87722 1.94002 1.84793 2.02201 1.90537 1.88625 1.88716 1.90301 1.85287 2.01848 1.90518 1.88264 1.89094 1.90442 1.85555 2.08011 2.22001 1.98305 2.23434 2.03444 2.01286 1.90023 1.87413 1.88497 1.93938 1.95364 1.90895 2.01323 1.79004 1.91661 1.93364 1.89755 1.90933 -1.56562 2.79244 0.69111 -1.36582 -1.11756 3.06202 1.03346 -1.73700 2.36909 0.32840 -3.09327 0.04097 2.62983 -1.46691 0.59935 -0.00906 3.06964 0.03238 -3.10282 -3.11698 0.03100 -0.07218 3.13164 -2.90351 0.30031 2.65471 0.56170 -1.45676 -1.52643 2.66374 0.64528 0.53544 -1.55758 2.70715 2.80959 0.66752 -1.32165 0.67793 -1.46414 2.82987 -1.37981 2.76130 0.77213 1.47281 -0.67008 -2.66855 -0.65161 -2.79450 1.49021 -2.72356 1.41674 -0.58173 -2.84759 1.26820 -0.72018 -0.72312 -2.89052 1.40428 1.33220 -0.83520 -2.82358 1.26051 -2.88709 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0.00005 0.00003 -0.00010 0.00008 -0.00001 -0.00009 0.00010 0.00012 -0.00008 0.00016 -0.00009 -0.00013 0.00002 0.00001 -0.00017 -0.00001 0.00006 -0.00002 0.00015 -0.00004 -0.00001 -0.00001 0.00019 -0.00012 -0.00001 -0.00007 -0.00008 -0.00013 0.00018 0.00012 -0.00002 0.00003 -0.00001 -0.00006 0.00001 0.00003 0.00000 0.00003 0.00011 -0.00008 -0.00009 0.00000 0.00002 -0.00042 0.00001 0.00012 0.00013 0.00014 0.00006 -0.00008 0.00019 0.00018 0.00008 -0.00034 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00004 -0.00008 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00015 -0.00010 -0.00006 -0.00002 0.00021 -0.00017 -0.00034 0.00011 0.00019 -0.00020 0.00014 0.00011 -0.00007 -0.00004 0.00014 0.00016 -0.00009 -0.00010 -0.00035 0.00033 0.00070 0.00040 0.00069 0.00056 0.00064 0.00055 0.00033 0.00060 -0.00009 -0.00053 0.00023 0.00015 0.00010 -0.00022 0.00031 -0.00078 -0.00040 0.00113 0.00150 -0.00021 -0.00074 0.00068 0.00015 -0.00035 -0.00036 -0.00044 0.00014 0.00013 0.00005 -0.00027 -0.00028 -0.00037 0.00028 0.00036 0.00025 -0.00015 -0.00006 -0.00017 0.00009 0.00017 0.00006 -0.00051 -0.00041 -0.00047 -0.00040 -0.00030 -0.00037 -0.00039 -0.00029 -0.00036 0.00044 0.00050 0.00041 0.00043 0.00048 0.00040 0.00046 0.00051 0.00042 0.00024 0.00046 0.00044 0.00040 0.00062 0.00060 0.00034 0.00055 0.00053 0.00003 -0.00009 0.00004 -0.00010 -0.00022 -0.00009 -0.00003 -0.00015 -0.00002 0.00000 -0.00002 0.00001 -0.00008 -0.00011 -0.00007 -0.00018 -0.00020 -0.00017 0.00001 0.00001 -0.00003 -0.00016 -0.00016 -0.00020 0.00003 0.00004 0.00000 -0.00039 -0.00050 -0.00036 -0.00050 -0.00061 -0.00047 -0.00053 -0.00064 -0.00050 -0.00045 -0.00064 -0.00082 -0.00047 -0.00065 -0.00083 -0.00033 -0.00051 -0.00069 0.00029 0.00025 0.00022 0.00030 0.00027 0.00023 0.00033 0.00029 0.00026 -0.00028 -0.00029 -0.00033 -0.00018 -0.00018 -0.00023 -0.00020 -0.00020 -0.00025 0.00058 0.00082 0.00067 0.00075 0.00099 0.00084 0.00053 0.00078 0.00062 0.00002 0.00003 0.00008 0.00006 0.00008 0.00012 0.00009 0.00010 0.00015 0.00042 0.00022 0.00032 0.00001 -0.00019 -0.00009 0.00004 0.00006 -0.00002 0.00051 0.00052 0.00044 4.31115 3.61602 3.59867 2.80172 2.47190 2.81703 2.47977 2.63876 1.92388 1.91925 2.63568 1.92223 1.92965 2.94644 2.93803 2.10650 2.93480 2.94560 2.11700 2.92850 2.09363 2.09330 2.93033 2.09177 2.09380 2.92806 2.09063 2.09577 2.93041 2.09471 2.09343 2.92623 2.09612 2.10169 2.93394 2.09690 2.09535 2.92967 2.09378 2.09450 2.93009 2.09689 2.09448 2.92871 2.09898 2.09674 2.09514 2.09598 2.92477 2.09649 2.09913 2.09644 2.09754 2.89138 2.87614 2.07533 2.08182 2.09259 2.07618 1.75088 1.75882 2.13083 2.09220 2.05748 2.12924 2.09646 2.10429 2.06797 2.06907 1.92144 1.86790 1.95034 1.99470 1.86173 1.86864 1.89653 1.89629 1.93990 1.99985 1.85113 1.88045 1.96981 1.88230 1.92455 1.89487 1.93272 1.85501 2.03347 1.87087 1.87143 1.90736 1.91456 1.85800 2.03045 1.85570 1.90016 1.91865 1.89115 1.86062 2.02161 1.88880 1.87768 1.92205 1.89829 1.84714 2.02518 1.90108 1.88916 1.88888 1.90083 1.85111 2.03152 1.91114 1.87374 1.88442 1.90899 1.84540 1.98151 1.91735 1.89075 1.93441 1.88323 1.85112 1.97487 1.92884 1.89615 1.92116 1.88585 1.85219 2.02693 1.89773 1.88689 1.88477 1.90595 1.85415 1.97315 1.89299 1.92717 1.87730 1.93968 1.84791 2.02204 1.90539 1.88621 1.88717 1.90297 1.85291 2.01840 1.90522 1.88263 1.89096 1.90443 1.85557 2.08026 2.21991 1.98299 2.23432 2.03465 2.01270 1.89988 1.87424 1.88516 1.93918 1.95378 1.90906 2.01316 1.79001 1.91675 1.93380 1.89747 1.90923 -1.56597 2.79276 0.69180 -1.36542 -1.11687 3.06258 1.03410 -1.73645 2.36941 0.32900 -3.09337 0.04045 2.63006 -1.46675 0.59946 -0.00928 3.06995 0.03161 -3.10323 -3.11585 0.03251 -0.07238 3.13091 -2.90283 0.30046 2.65436 0.56134 -1.45720 -1.52629 2.66387 0.64533 0.53516 -1.55786 2.70678 2.80987 0.66788 -1.32140 0.67779 -1.46421 2.82970 -1.37972 2.76147 0.77219 1.47230 -0.67049 -2.66902 -0.65201 -2.79481 1.48985 -2.72395 1.41644 -0.58209 -2.84714 1.26870 -0.71977 -0.72269 -2.89004 1.40468 1.33265 -0.83469 -2.82316 1.26075 -2.88663 -0.88136 -2.93666 -0.80085 1.20441 -0.90639 1.22941 -3.04851 0.68569 -1.45690 2.83075 2.80857 0.66598 -1.32956 -1.44375 2.69685 0.70131 1.51887 -0.65806 -2.67283 -2.65473 1.45151 -0.56325 -0.62769 -2.80462 1.46379 1.54539 -0.61807 -2.64350 -2.58780 1.53192 -0.49351 -0.57098 -2.73444 1.52331 -0.92758 1.20138 -3.07590 -3.06980 -0.94084 1.06507 1.20839 -2.94583 -0.93993 -1.50168 2.70117 0.68363 0.65479 -1.42555 2.84010 2.65490 0.57457 -1.44296 -1.23632 2.91216 0.90408 0.93140 -1.20331 3.07180 2.95112 0.81641 -1.19167 -1.22169 2.92452 0.91532 0.94597 -1.19101 3.08297 2.96133 0.82435 -1.18486 1.20588 -2.98794 -0.97266 -0.92992 1.15945 -3.10846 -2.93897 -0.84961 1.16567 0.91323 3.05777 -1.21215 3.05757 -1.08109 0.93218 -1.21830 0.92623 2.93951 -1.69411 0.36630 2.50636 1.44007 -2.78271 -0.64264 2.52639 -1.73339 0.36525 -0.66954 1.35386 -2.83068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.004508 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.707164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 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 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 23 23 24 24 2 23 24 7 21 8 22 21 55 56 22 57 58 9 10 25 11 12 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 19 39 40 20 41 42 18 43 44 45 46 20 47 48 49 50 23 24 51 52 53 54 2.2814 1.9136 1.9045 1.4824 1.308 1.4906 1.3122 1.3964 1.0181 1.0156 1.3948 1.0172 1.0211 1.5593 1.5547 1.1147 1.553 1.5589 1.1203 1.5496 1.1079 1.1077 1.5507 1.1069 1.108 1.5495 1.1063 1.109 1.5507 1.1085 1.1078 1.5484 1.1092 1.1121 1.5526 1.1097 1.1088 1.5503 1.108 1.1083 1.5505 1.1096 1.1084 1.5498 1.1107 1.1096 1.1087 1.1091 1.5477 1.1094 1.1108 1.1094 1.11 1.53 1.522 1.0982 1.1016 1.1073 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 2 1 7 8 21 21 55 22 22 57 3 3 3 9 9 10 4 4 4 11 11 12 7 7 7 13 13 27 7 7 7 14 14 29 8 8 8 15 15 31 8 8 8 16 16 33 9 9 9 17 17 35 10 10 10 18 18 37 11 11 11 19 19 39 12 12 12 20 20 41 13 13 13 18 18 43 14 14 14 17 17 45 15 15 15 20 20 47 16 16 16 19 19 49 3 3 5 4 4 6 1 1 1 21 21 51 2 2 2 22 22 53 1 2 3 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 21 22 55 56 56 57 58 58 9 10 25 10 25 25 11 12 26 12 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 20 47 48 47 48 48 19 49 50 49 50 50 5 23 23 6 24 24 21 51 52 51 52 52 22 53 54 53 54 54 100.3102 100.7662 122.0907 119.8852 117.8854 121.9967 120.1164 120.5691 118.4954 118.5511 110.0785 107.0048 111.7559 114.2928 106.6682 107.0829 108.6591 108.655 111.1457 114.5856 106.059 107.7425 112.8547 107.8403 110.2738 108.5752 110.7416 106.2816 116.5075 107.1988 107.2201 109.2845 109.7014 106.4498 116.3293 106.3283 108.862 109.9356 108.3625 106.6043 115.8295 108.2298 107.5835 110.1222 108.7651 105.825 116.0366 108.9242 108.2414 108.2139 108.9165 106.0614 116.4013 109.505 107.3649 107.9589 109.3702 105.7346 113.5307 109.8565 108.3353 110.8331 107.8997 106.061 113.1496 110.5077 108.6463 110.0796 108.0509 106.1213 116.1589 108.731 108.1044 107.9821 109.1953 106.2312 113.0577 108.4493 110.4086 107.5569 111.1547 105.8784 115.8529 109.1699 108.0743 108.1264 109.0346 106.1619 115.6503 109.1588 107.8672 108.3427 109.1154 106.3151 119.1814 127.1971 113.6204 128.0181 116.5649 115.3287 108.8751 107.3795 108.001 111.1184 111.9354 109.3748 115.3498 102.562 109.8139 110.7893 108.7218 109.3964 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 23 2 2 2 1 1 1 21 21 21 7 7 22 22 22 8 8 55 55 56 56 57 57 58 58 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 11 11 11 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 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 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 15 15 15 47 47 47 48 48 48 3 3 3 5 5 5 4 4 4 6 6 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 2 23 23 23 24 24 24 7 7 7 21 21 8 8 8 22 22 21 21 21 21 22 22 22 22 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 21 51 52 22 53 54 9 10 25 5 23 11 12 26 6 24 3 23 3 23 4 24 4 24 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 20 47 48 20 47 48 20 47 48 19 49 50 19 49 50 19 49 50 14 45 46 14 45 46 14 45 46 16 49 50 16 49 50 16 49 50 1 51 52 1 51 52 2 53 54 2 53 -89.7035 159.9949 39.5975 -78.2558 -64.0317 175.4408 59.213 -99.5227 135.7387 18.8159 -177.2316 2.3477 150.6783 -84.0475 34.3404 -0.5192 175.8777 1.8554 -177.7787 -178.5895 1.7763 -4.1354 179.43 -166.3589 17.2066 152.1035 32.1828 -83.4663 -87.4581 152.6211 36.9721 30.6782 -89.2426 155.1084 160.9778 38.2459 -75.7252 38.8427 -83.8892 162.1397 -79.0572 158.211 44.2398 84.3857 -38.3927 -152.8965 -37.3348 -160.1132 85.383 -156.0485 81.173 -33.3308 -163.1547 72.6627 -41.2634 -41.4319 -165.6146 80.4594 76.3294 -47.8533 -161.7793 72.2218 -165.4182 -50.5236 -168.281 -45.9211 68.9735 -51.9519 70.4081 -174.6973 39.2852 -83.4693 162.1878 160.9248 38.1702 -76.1727 -82.7189 154.5265 40.1836 87.0249 -37.703 -153.1427 -152.1003 83.1719 -32.2679 -35.9534 -160.6813 83.879 88.5438 -35.4138 -151.4602 -148.2608 87.7816 -28.2648 -32.7163 -156.6739 87.2797 -53.1244 68.863 -176.2154 -175.8582 -53.8708 61.0508 69.2658 -168.7468 -53.8252 -86.014 154.8022 39.2164 37.5431 -81.6407 162.7735 152.1336 32.9498 -82.636 -70.8525 166.8398 51.7875 53.3477 -68.9599 175.9877 169.0678 46.7601 -68.2922 -69.9814 167.5791 52.4627 54.2103 -68.2292 176.6544 169.6828 47.2433 -67.8731 69.059 -171.2433 -55.7674 -53.3232 66.3745 -178.1497 -168.4212 -48.7235 66.7524 52.3234 175.1952 -69.4555 175.1821 -61.9461 53.4032 -69.8084 53.0634 168.4127 -97.0892 20.9745 143.5853 82.5098 -159.4265 -36.8157 144.7491 -99.3194 20.9283 -38.3909 77.5406 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 336.3493999999997 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0.00412 -0.00805 -0.05879 0.04770 -0.00288 0.01933 -0.03054 0.00858 0.06126 0.07444 0.06155 -0.00663 -0.50157 -0.50512 0.05386 0.15791 -0.15218 0.23879 -0.10542 0.74340 -0.26603 -0.80158 0.43538 0.41657 -0.79983 -0.02060 0.50936 0.21422 -0.22820 -0.31332 0.00069 -0.02685 0.45617 -0.16623 -0.10422 0.04227 0.03675 0.18732 0.09864 0.03047 -0.04826 -0.09489 0.06588 0.20155 0.25456 0.05860 -0.40108 0.19517 -0.55617 0.02360 0.15038 -0.23966 0.13568 0.01248 0.05442 -0.06801 0.36586 0.10477 0.21605 0.00177 0.03166 0.04172 0.06819 0.46614 -0.35575 0.30692 -0.17849 -0.01218 0.05250 -0.15133 -0.02484 -0.15365 -0.03554 -0.04555 -0.10122 -0.06993 0.20317 0.03369 -0.25517 0.17083 -0.06983 0.23750 0.00570 -0.24879 0.05925 -0.14982 0.02482 0.00508 -0.12240 -0.14304 -0.13337 0.05194 -0.06836 -0.03572 0.31640 -0.21361 -0.03838 0.07712 0.06274 -0.07392 0.01124 0.03929 -0.00875 0.02536 0.26314 0.01667 0.24259 -0.16366 -0.01282 0.19923 -0.19160 0.35085 -0.10657 0.12067 -0.05918 0.29120 0.15224 -0.09452 -0.28568 -0.11719 0.09634 -0.24398 0.06000 0.38277 0.05251 -0.04797 0.26498 -0.20203 -0.63035 0.46357 0.19889 -0.79857 0.46708 0.26911 -0.53226 0.97404 -0.31363 0.15024 0.12931 0.39366 -0.07160 -0.11960 -0.09630 -0.36233 0.06240 0.11575 0.53083 -0.93415 -0.01832 0.06989 1.33335 0.28314 -1.17049 -0.42429 -0.23200 0.64270 0.31125 0.14050 -0.13643 0.22556 -0.06461 0.00299 -0.05136 0.19647 -0.06006 0.01118 -0.04565 -0.10809 0.06928 -0.04619 -0.24621 -0.00210 -0.01774 0.03531 -0.09810 0.42973 -0.13941 0.12217 -0.09430 0.05096 -0.01841 -0.08041 -0.15636 -0.03391 0.08174 -0.03664 0.22983 0.22413 -0.30170 0.32475 -0.33185 -0.08714 0.20081 -0.15233 -0.08562 -0.08200 -0.04222 0.08828 -0.05464 -0.03672 -0.05498 0.08762 -0.13580 -0.05052 -0.06320 -0.11961 -0.07949 0.00818 0.00124 -0.00847 -0.00936 -0.00681 0.00802 0.02145 0.01459 0.00845 -0.01385 -0.02324 -0.00628 -0.01905 -0.00436 -0.01149 0.00391 -0.00952 -0.00736 -0.04040 -0.00084 0.00578 -0.00267 -0.02327 -0.01701 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -1.6805 1.7055 0.5311 2.4525 -162.7520 -159.7980 -158.9483 -4.3054 2.4871 -3.3378 -2.2526 0.7014 1.5512 -4.3054 2.4871 -3.3378 -74.8150 -134.8476 -83.4628 -44.5498 -31.4526 -19.4680 1.7504 -30.0850 -23.2447 -14.8828 -6349.6149 -4745.8409 -1969.3927 -506.9703 67.9808 -664.6282 -180.4384 -110.8271 -227.4494 -1772.0247 -1392.6934 -1124.8363 -122.7193 -67.4527 -119.5065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.3493999999997 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,23,24,7,8,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:17.3,18.3,21.2,22.2/rA:58SSN2N2NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14s17;s15;s16s19;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331540 0.1296106 0.0980124 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= 316 316 316 316 317 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 117974 LenC2= 20754 LenP2D= 61314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.93D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1719.33741797464 -1718.92411362823 0.413304346410 -1719.49039717478 -0.566283546548 -1717.60491979432 1.885477380457 -1719.82477041016 -2.219850615834 -1719.88991880236 -0.065148392199 -1719.93860034359 -0.048681541234 -1719.94524677199 -0.006646428397 -1719.94697151949 -0.001724747503 -1719.94705591222 -0.000084392727 -1719.94706072867 -0.000004816447 -1719.94761996664 -0.000559237978 -1719.94762829686 -0.000008330212 -1719.94762737075 0.000000926108 -1719.94762844045 -0.000001069702 -1719.94762847021 -0.000000029760 -1719.94762847187 -0.000000001659 -1719.94762847202 -0.000000000151 -1719.94762847196 0.000000000060 -1719.94762847 19 1.713995738580e+03 -9.375670906456e+03 3.273840075597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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. -6.61154941e-01 6.70995854e-01 2.08969831e-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 52 53 54 55 56 57 58 16 16 7 7 7 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 1 1 1 1 1 1 -0.018779319 0.006401653 -0.064640448 0.016472706 0.053144810 0.064089443 -0.003088753 -0.006069777 -0.004823996 0.002901673 -0.010742266 -0.005137852 -0.009507248 -0.001421681 0.008368697 0.009849140 -0.010415149 -0.009383689 -0.004200959 0.005767910 -0.007159672 0.008286675 0.010342099 0.001899413 0.006050147 0.001295241 0.000904394 -0.002001894 -0.001456697 -0.007866748 0.004734922 0.004725802 -0.005923502 -0.000197065 0.004259158 0.004756259 0.003671970 0.002895410 0.008678830 -0.002847072 -0.008643805 -0.004676886 0.005336780 -0.006469654 -0.002319168 -0.009158806 0.000008582 0.003545004 -0.004279366 0.001952379 0.008907670 -0.007850833 -0.001348283 0.003540732 -0.000581839 -0.009849790 -0.000053156 -0.007835596 -0.004982929 -0.003562409 0.017776492 -0.006511665 -0.018287685 -0.016620197 0.004473135 0.013887401 0.034169158 -0.015110882 0.014215288 -0.014304523 -0.035281065 0.014424797 0.009105884 -0.003929295 -0.001607794 -0.000415499 -0.001837281 0.002083647 -0.001437621 -0.004873235 -0.000023188 0.000112876 -0.000894385 0.000212220 0.001349431 0.003662681 0.001401298 0.007869290 0.000953525 0.002956889 -0.004183764 0.003395801 0.003079573 -0.001415118 -0.002019309 -0.001574340 0.001420227 0.001871621 -0.000097844 0.000467901 0.000989872 -0.002129874 0.000612935 -0.000178555 0.002019253 0.005750943 -0.011132752 -0.000767629 -0.000532234 -0.000538500 0.002181992 0.000455664 -0.000307228 -0.001142918 -0.002758373 -0.000102823 -0.005132074 -0.007558404 0.001830575 0.000411959 -0.000269521 0.000829402 -0.001690369 -0.000346217 -0.000577362 0.000375527 0.000709588 -0.001168960 -0.000892302 -0.000051086 0.001148877 0.001229657 0.000180518 -0.001308594 0.001319504 0.004362412 -0.002783284 0.004174884 -0.000780532 -0.001377083 0.000610271 0.000161837 0.001401165 -0.001284032 -0.000937792 -0.000729041 -0.001131163 0.000666510 0.000896276 0.001415742 -0.008080429 0.008278703 -0.007967706 -0.004364815 -0.002377586 -0.003389932 0.001941426 0.005489454 -0.004208993 -0.010971022 0.018441746 -0.005017244 -0.000629868 -0.009704225 -0.000929287 0.005055914 0.015623094 0.000134028 -0.010681573 -0.003316974 -0.005341869 0.007194317 0.007381142 0.007339398 0.064640448 0.010777551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1720.00661734477 -1720.00665685219 -0.000039507423 -1720.00665386504 0.000002987152 -1720.00665736905 -0.000003504008 -1720.00665743557 -0.000000066519 -1720.00665745605 -0.000000020478 -1720.00665745809 -0.000000002045 -1720.00665745825 -0.000000000156 -1720.00665745832 -0.000000000072 -1720.00665746 9 1.712851397454e+03 -9.093372137611e+03 3.133572910898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2017-11-29T19:04:45.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74110 1.22726 0.97844 1.00750 1.08775 0.88919 1.79989 1.80506 1.79082 0.21045 0.20978 0.21152 0.72203 0.78586 0.60585 0.59811 0.74157 0.50565 0.74109 1.22727 0.97843 1.00737 1.07963 0.89175 1.80535 1.79984 1.79091 0.20982 0.21093 0.21111 0.78795 0.71439 0.61263 0.78789 0.65085 0.44055 1.15964 0.83045 0.87144 0.72667 0.89214 0.98193 1.07796 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0.28984 0.51615 0.28837 0.51709 0.29429 0.51271 0.27104 0.51596 0.28670 0.51571 0.28938 0.51655 0.28413 0.51506 0.28898 0.50133 0.20257 0.50462 0.18797 0.49943 0.20725 0.50187 0.20097 0.49668 0.20404 0.50602 0.20982 0.50306 0.19633 0.50007 0.19907 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 52 53 54 55 56 57 58 S S N N N 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 H H H H H H 0.082176 0.052217 -0.013304 -0.065591 -0.574755 -0.577760 -0.119407 -0.147906 -0.442844 -0.460042 -0.466001 -0.447781 -0.390246 -0.421600 -0.304769 -0.357862 -0.420235 -0.358822 -0.434704 -0.406164 0.079382 0.221057 -0.817579 -0.856695 0.273260 0.171186 0.188164 0.214643 0.223434 0.209656 0.240012 0.189931 0.219487 0.213193 0.200319 0.183893 0.196956 0.200417 0.196312 0.183266 0.192669 0.190523 0.195119 0.195480 0.188620 0.216246 0.197341 0.194915 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74117 1.22716 0.97994 1.00736 1.09366 0.91417 1.79543 1.80604 1.78957 0.21191 0.21030 0.21349 0.65206 0.78905 0.56099 0.55367 0.81524 0.57901 0.74115 1.22719 0.97975 1.00716 1.08553 0.90956 1.80075 1.79736 1.79362 0.21109 0.21187 0.21253 0.71948 0.67292 0.61828 0.73319 0.64754 0.63673 1.15968 0.83045 0.87115 0.76227 0.94304 0.97272 1.01934 0.20206 0.03776 0.26674 1.15977 0.83030 0.87689 0.77822 0.95178 1.02555 0.93806 0.19389 0.12500 0.22256 1.15909 0.83135 0.82004 0.73176 1.11536 0.99040 1.03895 0.42361 0.19624 0.31070 1.15909 0.83134 0.81968 0.73685 1.06585 0.97286 1.10537 0.33262 0.19321 0.40750 1.17440 0.81404 0.73346 0.59069 0.84748 0.88073 0.85021 0.04789 0.08262 0.04848 1.17441 0.81406 0.73332 0.58359 0.81992 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 S S N N N 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 H H H H H H 0.059789 -0.005698 -0.065216 -0.102020 -0.617497 -0.624354 -0.070004 -0.133678 -0.409019 -0.456005 -0.429683 -0.434432 -0.403165 -0.397786 -0.348567 -0.359515 -0.400624 -0.352848 -0.410413 -0.398302 0.151994 0.296693 -0.782195 -0.793918 0.174627 0.160095 0.201592 0.205478 0.218480 0.208021 0.219979 0.180149 0.203074 0.214365 0.198134 0.175939 0.188440 0.190324 0.205088 0.183341 0.188878 0.186649 0.185861 0.191890 0.180685 0.226273 0.194850 0.189529 0.195347 0.191453 0.299149 0.279495 0.286500 0.290799 0.321542 0.314317 0.321511 0.314608 0.00000 -1.70067454e-01 9.47818719e-01 -2.78163347e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4323 2.4091 -0.0707 2.4486 -149.9915 -158.5521 -161.0369 3.8284 0.2288 -4.2019 6.5354 -2.0253 -4.5101 3.8284 0.2288 -4.2019 -7.0101 -154.7220 -57.0120 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0.000002842 -0.000002130 0.000001929 0.000021535 0.000015227 0.000008407 0.000003850 0.000021578 -0.000006939 0.000004827 0.000007798 0.000001180 0.000005135 0.000005162 0.000002424 0.000003729 0.000002823 0.000000521 0.000004834 0.000008914 0.000001186 -0.000015898 -0.000006409 0.000001735 0.000002057 -0.000000660 0.000013520 0.000002653 0.000016432 0.000001998 0.000004472 0.000000030 0.000009105 -0.000015545 -0.000017072 0.000006059 0.000004599 0.000003979 -0.000011161 -0.000006223 -0.000024537 0.000026882 0.000018042 0.000004650 336.3493999999997 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,23,24,7,8,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:17.3,18.3,21.2,22.2/rA:58SSN2N2NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14s17;s15;s16s19;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000218175 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C18H34N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.3493999999997 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,23,24,7,8,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:17.3,18.3,21.2,22.2/rA:58SSN2N2NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14s17;s15;s16s19;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3615.inp" -scrdir="/scratch/" chk=000218175-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 000218175 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 32 32 14 14 14 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 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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| 0.000603 0.000112 0.075666 0.022539 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.555760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2526.9411470803 324 736 324 101 101 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 58 58 58 1.00e+00 60 F C18H34N4S2 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 0 0 0 0 0 0 0 336.3493999999997 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,23,24,7,8,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:17.3,18.3,21.2,22.2/rA:58SSN2N2NNCCCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14s17;s15;s16s19;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331540 0.1296106 0.0980123 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= 24310 NPrTT= 117974 LenC2= 20754 LenP2D= 61314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.93D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1719.39755075335 -1718.91836200874 0.479188744612 -1719.52132176727 -0.602959758528 -1717.61974594907 1.901575818203 -1719.89259189513 -2.272845946067 -1719.92570542991 -0.033113534781 -1719.99464375200 -0.068938322083 -1720.00384403304 -0.009200281042 -1720.00584741649 -0.002003383454 -1720.00599042347 -0.000143006977 -1720.00599975047 -0.000009326999 -1720.00640636689 -0.000406616422 -1720.00641198139 -0.000005614496 -1720.00640997198 0.000002009409 -1720.00641307689 -0.000003104910 -1720.00641321647 -0.000000139577 -1720.00641322428 -0.000000007813 -1720.00641322490 -0.000000000626 -1720.00641322505 -0.000000000146 -1720.00641322502 0.000000000034 -1720.00641323 20 1.712852644578e+03 -9.093374302259e+03 3.133574097375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 740000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.71D+02 8.98D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.51D+02 2.38D+00. 174 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 5.68D-01 5.99D-02. 174 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.38D-04 8.59D-04. 79 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.64D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.23D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 6.69D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 780 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.686 13.345 274.784 14.619 -8.798 218.372 449.618 30.003 507.746 40.907 -37.150 424.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11973S 2017-11-29T19:54:59.000+01:00 -88.11137 -88.10818 -14.01059 -14.00561 -13.96687 -13.96269 -9.97462 -9.97140 -9.93959 -9.93728 -9.91945 -9.91100 -9.88533 -9.88417 -9.88195 -9.88124 -9.87950 -9.87700 -9.87599 -9.87532 -9.87511 -9.87254 -9.86847 -9.86791 -7.71026 -7.70673 -5.73452 -5.73159 -5.72916 -5.72603 -5.71885 -5.71446 -0.86843 -0.86374 -0.78933 -0.78844 -0.73981 -0.72813 -0.72130 -0.70184 -0.67299 -0.67169 -0.66794 -0.66169 -0.62572 -0.58399 -0.57384 -0.57226 -0.56473 -0.55483 -0.52011 -0.51543 -0.49464 -0.48828 -0.48538 -0.48399 -0.48029 -0.46194 -0.43760 -0.43362 -0.41630 -0.41006 -0.40786 -0.39985 -0.39396 -0.38622 -0.38399 -0.37844 -0.36937 -0.36608 -0.36382 -0.35219 -0.34884 -0.34488 -0.33988 -0.33603 -0.33452 -0.32364 -0.31968 -0.31295 -0.30239 -0.29718 -0.29081 -0.28781 -0.28537 -0.27805 -0.27350 -0.26984 -0.26527 -0.26376 -0.25626 -0.25494 -0.25312 -0.25031 -0.24620 -0.22322 -0.21330 -0.19277 -0.19104 -0.18681 -0.18094 -0.10633 -0.03510 -0.02304 0.02058 0.02827 0.04794 0.06206 0.06988 0.07571 0.09345 0.09942 0.10052 0.10588 0.10635 0.11237 0.11313 0.12312 0.12392 0.12991 0.13339 0.13404 0.14052 0.14322 0.14616 0.14847 0.15078 0.15406 0.15755 0.16239 0.16475 0.16793 0.17236 0.17616 0.18014 0.18349 0.18406 0.18682 0.19184 0.19386 0.19805 0.19973 0.20706 0.21092 0.21374 0.21939 0.22371 0.22836 0.23109 0.23578 0.23622 0.24016 0.24645 0.25888 0.26230 0.26611 0.26852 0.27747 0.28169 0.28717 0.29430 0.29531 0.29627 0.30209 0.30684 0.31383 0.32157 0.32174 0.32372 0.32724 0.32878 0.33895 0.34084 0.34944 0.35279 0.36063 0.36650 0.36958 0.37504 0.37780 0.38792 0.38880 0.39686 0.40022 0.40472 0.40862 0.41636 0.42066 0.42399 0.43438 0.44069 0.44100 0.44921 0.45366 0.45634 0.46882 0.47032 0.48095 0.48422 0.49226 0.49626 0.49960 0.50492 0.50888 0.51410 0.51996 0.52527 0.53219 0.53810 0.54063 0.54976 0.55488 0.56456 0.57642 0.58048 0.58843 0.59698 0.61049 0.62290 0.63669 0.64849 0.66275 0.66591 0.68236 0.69687 0.70940 0.72078 0.73262 0.74499 0.74619 0.75472 0.79537 0.80467 0.81137 0.82717 0.86365 0.86945 0.87372 0.90210 0.90749 0.92102 0.93343 0.93379 0.95560 0.95968 0.96290 0.97466 0.97917 0.98889 0.99791 1.00854 1.01515 1.02017 1.02895 1.06191 1.06500 1.07575 1.08348 1.09545 1.10055 1.11591 1.12329 1.13217 1.14226 1.14531 1.15549 1.15855 1.16386 1.18972 1.19506 1.20144 1.21019 1.21430 1.22228 1.23876 1.24817 1.26670 1.28915 1.30163 1.33416 1.33905 1.34359 1.38260 1.40958 1.43113 1.44765 1.48089 1.48557 1.50503 1.53378 1.55934 1.57198 5.09576 5.12800 5.13183 5.15743 5.17769 5.21285 7.31341 7.36982 22.42493 22.43909 22.48827 22.49701 22.56521 22.58677 22.60471 22.60770 22.60968 22.62237 22.67442 22.67721 22.68000 22.69910 22.70743 22.71955 22.72113 22.72799 31.47038 31.47321 31.57617 31.59058 191.53323 191.59566 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 52 53 54 55 56 57 58 S S N N N 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 H H H H H H 0.059987 -0.005808 -0.065082 -0.102182 -0.617513 -0.624446 -0.070257 -0.133673 -0.408388 -0.456277 -0.429878 -0.434199 -0.403279 -0.397450 -0.348361 -0.359829 -0.400522 -0.352965 -0.410620 -0.398093 0.151868 0.297193 -0.782335 -0.794078 0.174714 0.160057 0.201504 0.205330 0.218486 0.208055 0.219993 0.180197 0.203085 0.214270 0.198094 0.175931 0.188376 0.190312 0.205072 0.183332 0.188925 0.186669 0.185786 0.191859 0.180721 0.226277 0.194863 0.189558 0.195336 0.191425 0.299144 0.279490 0.286541 0.290798 0.321542 0.314319 0.321518 0.314605 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 S S N N N N C C C C C C C C C C C C C C C C C C 0.059987 -0.005808 -0.065082 -0.102182 0.018348 0.011677 0.104457 0.026384 -0.001554 -0.029736 -0.029687 -0.016844 -0.029255 -0.018762 0.040043 0.015765 -0.022876 0.054033 -0.026198 -0.011332 0.151868 0.297193 -0.203701 -0.216739 0.00000 -6.88399021e-02 -9.60571243e-01 -2.02285080e-02 3.04686359e+02 1.33453302e+01 2.74783740e+02 1.46186970e+01 -8.79846570e+00 2.18371682e+02 -23.4868 -14.3443 -8.8362 -5.2352 0.0007 0.0011 0.0012 13.7993 20.6213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.0514 12.5646 20.3978 25.0228 28.3858 35.8878 42.7279 64.0371 66.7557 83.6574 86.2072 116.4716 138.7946 144.5804 161.1696 180.5637 197.2500 211.4355 214.2007 255.7317 261.2621 263.7703 276.2768 281.7848 304.4422 309.8326 322.9048 357.7884 390.3723 392.2135 404.2595 407.6943 412.3094 446.1700 454.3004 463.9919 475.1813 489.1127 494.9361 509.5029 518.8643 536.3649 565.7982 581.4731 597.5283 616.3934 679.8907 726.9592 728.9895 730.2208 778.5779 780.8092 814.1416 818.2359 825.3187 838.5819 844.5854 845.2828 867.5793 871.1810 880.7623 884.5499 887.9956 919.7020 945.0059 951.0515 970.2319 971.4984 999.1798 1003.9640 1018.6050 1018.9384 1031.5516 1036.7050 1057.5978 1076.9946 1083.6770 1089.2492 1126.2284 1129.9809 1138.7142 1145.0211 1150.1648 1166.2838 1173.0725 1181.3363 1187.2050 1192.5861 1200.5553 1203.0218 1224.9775 1226.0776 1235.9115 1236.8507 1268.1691 1269.9587 1272.3214 1277.8833 1294.7503 1303.7490 1321.9331 1325.9561 1327.2178 1330.9743 1332.0907 1334.5415 1337.2814 1341.8646 1345.7298 1348.9029 1351.0423 1355.6615 1356.4063 1357.1635 1364.6886 1380.2072 1402.6530 1456.2223 1456.5319 1459.2371 1461.2419 1462.5287 1463.1229 1464.2846 1465.7161 1466.8483 1477.6319 1479.2024 1481.4362 1482.2450 1594.7848 1597.8772 1637.9396 1640.7188 2848.1821 2904.5421 2940.4137 2950.3370 2952.2784 2958.6106 2959.2768 2965.1605 2966.1660 2973.3650 2974.1654 2976.3423 2980.1074 2980.5789 3004.7335 3006.6648 3007.2355 3009.6626 3014.8528 3015.3227 3024.2239 3024.6489 3026.6803 3034.9337 3036.2471 3041.0124 3045.0346 3046.7177 3123.4819 3130.8308 3503.2418 3546.6360 3661.0618 3704.8998 3.7009 3.6664 4.7442 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