Gaussian 09 GINC-KIMIK2021 CBGUSER 000184842 EM64L-G09RevD.01 11-Oct-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 332.26959999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,25,26,6,7,4,5,9,12,10,11,27,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3/rA:53ONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s19s21;s20s22;s17;s18;s1s25s26;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14171.inp" -scrdir="/scratch/" chk=000184842.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 000184842 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 53 4 5 8 6 7 9 6 28 29 7 30 31 32 33 34 35 10 11 36 12 37 38 13 15 14 16 17 18 19 39 20 40 21 41 22 42 25 43 26 44 23 45 24 46 23 47 24 48 49 50 27 51 27 52 1.3768 0.9871 1.503 1.5027 1.5106 1.5001 1.501 1.5026 1.5406 1.1118 1.1118 1.5414 1.1119 1.1118 1.1123 1.1116 1.112 1.1108 1.5227 1.5227 1.1267 1.5089 1.1161 1.1126 1.4027 1.4028 1.4026 1.4029 1.4036 1.4051 1.398 1.0879 1.3981 1.0879 1.3967 1.0912 1.3967 1.0912 1.396 1.0929 1.3932 1.0899 1.398 1.0885 1.3979 1.0885 1.3989 1.0885 1.399 1.0885 1.0877 1.0877 1.4019 1.0843 1.4042 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 4 4 5 6 6 7 2 2 2 6 6 28 2 2 2 7 7 30 3 3 3 4 4 32 3 3 3 5 5 34 2 2 2 10 10 11 3 3 3 12 12 37 8 8 13 8 8 14 9 9 17 10 10 19 11 11 20 10 10 21 11 11 22 12 12 25 12 12 26 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 17 17 27 18 18 27 1 1 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 53 5 8 8 7 9 9 6 28 29 28 29 29 7 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 10 11 36 11 36 36 12 37 38 37 38 38 13 15 15 14 16 16 17 18 18 19 39 39 20 40 40 21 41 41 22 42 42 25 43 43 26 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 27 51 51 27 52 52 25 26 26 112.0095 108.7834 110.7274 110.7178 109.4597 111.0451 110.1828 109.384 108.7472 112.6889 108.9804 109.711 107.245 109.3086 112.7039 108.7889 109.6838 108.9913 107.2832 109.519 108.1431 112.8251 109.2579 109.7246 107.2852 109.3369 112.9277 108.377 109.5519 109.0757 107.4884 110.5475 110.5564 110.2348 108.0107 108.6979 108.7285 110.4989 107.7118 112.8497 108.4565 110.8023 106.2948 119.0905 121.2865 119.6126 119.1321 121.2454 119.6125 120.0708 120.1085 119.8107 120.0595 120.3503 119.5895 120.0578 120.3517 119.5896 120.12 119.4732 120.4055 120.1224 119.4501 120.4266 120.6755 119.2967 120.0244 120.6714 120.0797 119.2489 120.217 119.8018 119.9812 120.2181 119.7976 119.9843 120.1926 119.8497 119.9575 120.189 119.8564 119.9544 119.7982 120.1128 120.0889 119.8001 120.1147 120.0851 118.2268 120.5709 121.2023 118.2792 121.9184 119.8024 122.4944 115.1702 122.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 11 11 36 36 2 2 10 10 36 36 3 3 37 37 38 38 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 9 9 18 18 9 9 17 17 10 10 39 39 11 11 40 40 10 10 41 41 11 11 42 42 12 12 43 43 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 51 51 18 18 52 52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 25 26 6 28 29 6 28 29 7 30 31 7 30 31 10 11 36 10 11 36 4 32 33 4 32 33 5 34 35 5 34 35 12 37 38 12 37 38 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 13 15 13 15 13 15 14 16 14 16 14 16 17 18 17 18 17 18 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 25 43 25 43 26 44 26 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 27 51 27 51 27 52 27 52 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 1 26 1 26 1 25 1 25 -0.0561 -179.994 -60.7847 -179.7005 61.5342 177.3296 58.4139 -60.3515 61.0007 -61.2397 179.9102 -177.1077 60.6519 -58.1982 -60.035 -179.5875 60.1668 179.221 59.6685 -60.5772 -59.756 -178.7293 62.7711 178.3723 59.3991 -59.1006 59.9057 -62.3383 178.6921 -177.7061 60.0499 -58.9197 -66.8853 174.8071 57.7937 171.6657 53.3581 -63.6553 60.3373 178.6193 -64.018 179.1084 -62.6097 54.753 -63.7468 54.5351 171.8978 -60.715 63.531 -179.0664 63.3195 -172.4345 -55.0319 -179.4988 -55.2528 62.1498 137.7619 -43.4137 -101.1621 77.6623 16.6437 -164.532 -137.0179 44.1373 101.9117 -76.9331 -15.8745 165.2807 -48.814 132.3408 69.0377 -109.8074 -174.653 6.5018 178.8281 -0.8392 -0.0163 -179.6835 -178.9202 1.4963 -0.1018 -179.6854 -178.8464 0.7984 0.0176 179.6624 178.9389 -1.414 0.0996 179.7466 -178.6665 2.0031 0.1821 -179.1483 178.4871 -1.4735 -0.3611 179.6783 0.0993 -179.8387 179.7691 -0.1689 -0.1024 179.8116 -179.75 0.1641 0.1376 179.9996 179.7172 -0.4208 -0.1324 -179.9574 -179.776 0.399 0.0937 -179.8891 179.4192 -0.5636 0.254 -179.8169 -179.7851 0.144 -0.0641 -179.9734 179.8738 -0.0355 0.07 179.9458 -179.8439 0.032 -0.0544 179.8549 -179.9163 -0.0069 0.0475 -179.8284 179.8723 -0.0035 179.8639 -0.2027 -0.1533 179.7801 179.9679 0.0299 0.0372 -179.9007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 318 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 53 53 53 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= 117048 LenC2= 18689 LenP2D= 57135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00148 0.00482 0.00550 0.00675 0.00720 0.00767 0.01107 0.01213 0.01491 0.01657 0.01698 0.01998 0.02027 0.02031 0.02044 0.02064 0.02076 0.02081 0.02085 0.02089 0.02098 0.02102 0.02105 0.02107 0.02108 0.02110 0.02111 0.02113 0.02114 0.02115 0.02115 0.02117 0.02120 0.02123 0.02128 0.02203 0.02332 0.02496 0.04098 0.04410 0.04641 0.04774 0.05300 0.05576 0.05708 0.06039 0.06171 0.06281 0.06352 0.06703 0.07642 0.08702 0.08868 0.08895 0.08948 0.09069 0.09611 0.09911 0.12588 0.13344 0.14398 0.15506 0.15854 0.15895 0.15963 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16021 0.16094 0.16409 0.16522 0.18372 0.20178 0.21583 0.21967 0.21991 0.21999 0.22015 0.22052 0.22378 0.22609 0.23025 0.23591 0.23607 0.24080 0.24532 0.24802 0.25386 0.25423 0.27137 0.27272 0.28369 0.30106 0.30216 0.30478 0.31009 0.31374 0.31498 0.32018 0.32130 0.32320 0.32359 0.32369 0.32398 0.32414 0.32430 0.32485 0.32570 0.33055 0.33172 0.34447 0.34593 0.34691 0.34820 0.34922 0.34983 0.34991 0.34992 0.35019 0.35055 0.35075 0.35080 0.35143 0.35209 0.35484 0.41391 0.41631 0.41645 0.41672 0.41700 0.41863 0.45010 0.45037 0.45195 0.45343 0.45373 0.45537 0.45733 0.45820 0.45952 0.46079 0.46358 0.49005 0.50233 0.51139 RFO step: Lambda=-3.51449819D-08. 1 2 0.00105867 0.00000049 0.00000029 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 R54 R55 R56 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 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 2.66247 1.86948 2.81638 2.81274 2.82487 2.80177 2.79985 2.79892 2.90059 2.08392 2.11524 2.90338 2.11542 2.08340 2.08738 2.11672 2.11695 2.09118 2.90838 2.90610 2.12068 2.88303 2.09667 2.11797 2.67503 2.67944 2.67426 2.68053 2.67678 2.67861 2.67084 2.07407 2.67289 2.07375 2.66745 2.07084 2.66611 2.06995 2.66620 2.07017 2.66538 2.07348 2.67167 2.07115 2.67009 2.07110 2.67413 2.07156 2.67561 2.07140 2.07092 2.07088 2.67685 2.07594 2.66974 2.06743 1.93106 1.90172 1.95127 1.97004 1.92502 1.97186 1.96825 1.93145 1.90599 1.93338 1.90891 1.89926 1.88412 1.92717 1.93841 1.90598 1.89873 1.90715 1.88572 1.92965 1.89828 1.93991 1.91107 1.90095 1.88328 1.93134 1.94914 1.89834 1.89331 1.90595 1.88483 1.94220 1.94958 1.92195 1.90873 1.87228 1.86597 1.97304 1.86350 1.95571 1.90755 1.90410 1.85541 2.09003 2.11801 2.07402 2.09637 2.11255 2.07375 2.10556 2.11073 2.06613 2.10803 2.08535 2.08980 2.10831 2.08488 2.08999 2.10401 2.07094 2.10804 2.10420 2.07891 2.10003 2.11262 2.06534 2.10513 2.11827 2.08657 2.07834 2.09554 2.09257 2.09507 2.09500 2.09257 2.09561 2.09951 2.09065 2.09303 2.09946 2.09091 2.09281 2.08523 2.09855 2.09939 2.08563 2.09866 2.09890 2.08718 2.09611 2.09989 2.08305 2.12288 2.07724 2.14387 2.04022 2.09908 -0.00267 -3.13927 -1.02367 -3.12592 1.08442 3.06988 0.96763 -1.10522 1.02395 -1.08396 3.12135 -3.08056 1.09472 -0.98315 -1.07186 3.07252 1.00193 3.05989 0.92109 -1.14950 -0.99257 -3.09145 1.12081 3.06994 0.97106 -1.09987 0.99640 -1.11467 3.09006 -3.06411 1.10800 -0.97045 -1.21518 2.96986 0.94514 2.87032 0.77217 -1.25255 1.01617 3.10738 -1.12017 3.11668 -1.07530 0.98034 -1.11207 0.97914 3.03478 -1.02169 1.12218 -3.11079 1.10974 -3.02958 -0.97935 -3.11838 -0.97452 1.07571 2.53776 -0.65557 -1.58325 1.50660 0.43445 -2.75888 -2.27200 0.90437 1.85336 -1.25345 -0.16838 3.00800 -0.66773 2.51660 1.40505 -1.69381 -2.85615 0.32817 3.08339 -0.05238 -0.00777 3.13965 -3.08710 0.07562 0.00322 -3.11725 -3.10183 0.04231 0.00575 -3.13329 3.10780 -0.04502 0.00055 3.13091 -3.09557 0.06097 0.00436 -3.12229 3.09058 -0.05252 -0.00922 3.13087 0.00492 -3.14026 3.14067 -0.00451 -0.00591 3.14020 3.13312 -0.00396 0.00420 -3.13724 3.12421 -0.01723 -0.00669 3.13940 -3.13692 0.00917 0.00360 -3.13904 3.12991 -0.01273 0.00600 3.14090 -3.13410 0.00080 0.00257 3.13935 -3.13543 0.00134 -0.00027 -3.14056 3.13680 -0.00349 -0.00709 3.13932 3.13434 -0.00243 0.00652 -3.13637 -3.13957 0.00071 3.13981 -0.00694 -0.00073 3.13570 3.13895 0.00221 0.00387 -3.13286 -0.00007 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00007 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00020 -0.00017 -0.00002 0.00006 0.00002 -0.00040 -0.00032 -0.00036 0.00001 -0.00001 -0.00007 0.00032 0.00030 0.00024 -0.00025 -0.00029 -0.00024 -0.00059 -0.00063 -0.00058 0.00011 0.00014 0.00011 -0.00010 -0.00007 -0.00010 -0.00010 -0.00005 -0.00006 0.00010 0.00015 0.00014 0.00001 0.00005 0.00005 -0.00024 -0.00020 -0.00020 -0.00012 -0.00011 -0.00023 -0.00016 -0.00015 -0.00027 -0.00018 -0.00017 -0.00030 0.00012 0.00018 0.00009 0.00020 0.00026 0.00017 0.00017 0.00022 0.00013 0.00044 0.00057 0.00046 0.00059 0.00036 0.00049 0.00114 0.00088 0.00115 0.00089 0.00121 0.00095 -0.00091 -0.00096 -0.00083 -0.00088 -0.00098 -0.00103 0.00013 0.00016 0.00000 0.00003 -0.00012 -0.00008 0.00001 0.00005 -0.00029 -0.00033 -0.00004 -0.00007 0.00032 0.00048 0.00006 0.00022 0.00000 -0.00010 0.00005 -0.00005 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00000 -0.00019 -0.00017 -0.00004 -0.00001 0.00005 0.00009 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00007 0.00006 0.00007 0.00006 0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00004 -0.00007 -0.00006 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00002 2.66230 1.86944 2.81636 2.81275 2.82485 2.80174 2.79980 2.79886 2.90067 2.08395 2.11519 2.90348 2.11536 2.08343 2.08741 2.11667 2.11691 2.09122 2.90847 2.90619 2.12066 2.88314 2.09671 2.11795 2.67504 2.67939 2.67429 2.68049 2.67677 2.67857 2.67087 2.07404 2.67291 2.07373 2.66747 2.07083 2.66614 2.06992 2.66621 2.07017 2.66543 2.07346 2.67168 2.07115 2.67008 2.07110 2.67413 2.07156 2.67561 2.07140 2.07092 2.07087 2.67689 2.07591 2.66977 2.06741 1.93127 1.90183 1.95134 1.97024 1.92515 1.97190 1.96831 1.93140 1.90601 1.93344 1.90886 1.89929 1.88411 1.92711 1.93850 1.90599 1.89874 1.90711 1.88571 1.92966 1.89830 1.94003 1.91103 1.90087 1.88323 1.93136 1.94923 1.89835 1.89320 1.90598 1.88479 1.94216 1.94958 1.92206 1.90878 1.87225 1.86587 1.97309 1.86359 1.95575 1.90744 1.90408 1.85534 2.08999 2.11802 2.07405 2.09627 2.11265 2.07376 2.10549 2.11074 2.06619 2.10799 2.08541 2.08977 2.10830 2.08491 2.08996 2.10401 2.07096 2.10802 2.10418 2.07900 2.09994 2.11260 2.06529 2.10520 2.11824 2.08659 2.07835 2.09555 2.09258 2.09506 2.09499 2.09258 2.09560 2.09950 2.09066 2.09302 2.09947 2.09091 2.09280 2.08523 2.09855 2.09939 2.08563 2.09867 2.09889 2.08717 2.09620 2.09982 2.08304 2.12293 2.07720 2.14388 2.04020 2.09910 -0.00287 -3.13945 -1.02370 -3.12586 1.08444 3.06947 0.96731 -1.10558 1.02396 -1.08397 3.12129 -3.08023 1.09501 -0.98291 -1.07211 3.07223 1.00169 3.05930 0.92045 -1.15009 -0.99246 -3.09131 1.12091 3.06984 0.97099 -1.09997 0.99629 -1.11472 3.09000 -3.06402 1.10816 -0.97031 -1.21517 2.96991 0.94519 2.87008 0.77197 -1.25275 1.01606 3.10727 -1.12040 3.11652 -1.07545 0.98006 -1.11225 0.97896 3.03448 -1.02157 1.12236 -3.11070 1.10994 -3.02932 -0.97919 -3.11822 -0.97430 1.07584 2.53821 -0.65499 -1.58280 1.50719 0.43481 -2.75839 -2.27086 0.90525 1.85451 -1.25256 -0.16717 3.00895 -0.66864 2.51564 1.40422 -1.69469 -2.85714 0.32714 3.08352 -0.05222 -0.00777 3.13968 -3.08722 0.07554 0.00322 -3.11720 -3.10213 0.04198 0.00571 -3.13336 3.10812 -0.04454 0.00061 3.13114 -3.09557 0.06087 0.00441 -3.12234 3.09061 -0.05248 -0.00924 3.13086 0.00491 -3.14025 3.14064 -0.00453 -0.00595 3.14017 3.13312 -0.00395 0.00418 -3.13722 3.12415 -0.01725 -0.00671 3.13940 -3.13711 0.00901 0.00356 -3.13905 3.12996 -0.01264 0.00598 3.14093 -3.13412 0.00082 0.00257 3.13932 -3.13545 0.00130 -0.00020 -3.14050 3.13687 -0.00343 -0.00708 3.13936 3.13432 -0.00243 0.00648 -3.13641 -3.13964 0.00066 3.13984 -0.00694 -0.00074 3.13567 3.13895 0.00224 0.00383 -3.13288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000008 0.005435 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.788138e-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 R54 R55 R56 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 53 4 5 8 6 7 9 6 28 29 7 30 31 32 33 34 35 10 11 36 12 37 38 13 15 14 16 17 18 19 39 20 40 21 41 22 42 25 43 26 44 23 45 24 46 23 47 24 48 49 50 27 51 27 52 1.4089 0.9893 1.4904 1.4884 1.4949 1.4826 1.4816 1.4811 1.5349 1.1028 1.1193 1.5364 1.1194 1.1025 1.1046 1.1201 1.1202 1.1066 1.539 1.5378 1.1222 1.5256 1.1095 1.1208 1.4156 1.4179 1.4152 1.4185 1.4165 1.4175 1.4133 1.0975 1.4144 1.0974 1.4116 1.0958 1.4108 1.0954 1.4109 1.0955 1.4105 1.0972 1.4138 1.096 1.4129 1.096 1.4151 1.0962 1.4159 1.0961 1.0959 1.0959 1.4165 1.0985 1.4128 1.094 -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 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 27 4 4 5 6 6 7 2 2 2 6 6 28 2 2 2 7 7 30 3 3 3 4 4 32 3 3 3 5 5 34 2 2 2 10 10 11 3 3 3 12 12 37 8 8 13 8 8 14 9 9 17 10 10 19 11 11 20 10 10 21 11 11 22 12 12 25 12 12 26 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 17 17 27 18 18 27 1 1 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 53 5 8 8 7 9 9 6 28 29 28 29 29 7 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 10 11 36 11 36 36 12 37 38 37 38 38 13 15 15 14 16 16 17 18 18 19 39 39 20 40 40 21 41 41 22 42 42 25 43 43 26 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 27 51 51 27 52 52 25 26 26 110.6416 108.9607 111.7995 112.875 110.2958 112.9792 112.7726 110.6637 109.2054 110.7744 109.3723 108.8196 107.9521 110.4187 111.0626 109.2044 108.7894 109.2719 108.0437 110.5607 108.7632 111.1488 109.4963 108.9162 107.904 110.6578 111.6774 108.767 108.4784 109.2031 107.9928 111.28 111.7025 110.1197 109.3619 107.2736 106.912 113.0466 106.7705 112.0537 109.2948 109.0969 106.3071 119.7498 121.3528 118.8325 120.1134 121.0403 118.817 120.6396 120.9361 118.3804 120.781 119.4816 119.7366 120.7974 119.4547 119.7477 120.5511 118.656 120.7817 120.5615 119.1126 120.3227 121.0441 118.3353 120.615 121.368 119.5517 119.0803 120.0655 119.8956 120.0387 120.0346 119.8952 120.0697 120.293 119.7853 119.9217 120.2901 119.8002 119.9092 119.4749 120.2382 120.2863 119.4975 120.2445 120.258 119.5867 120.0984 120.3148 119.3497 121.6322 119.017 122.835 116.8959 120.2685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 53 53 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 11 11 36 36 2 2 10 10 36 36 3 3 37 37 38 38 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 9 9 18 18 9 9 17 17 10 10 39 39 11 11 40 40 10 10 41 41 11 11 42 42 12 12 43 43 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 51 51 18 18 52 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 27 27 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 25 26 6 28 29 6 28 29 7 30 31 7 30 31 10 11 36 10 11 36 4 32 33 4 32 33 5 34 35 5 34 35 12 37 38 12 37 38 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 13 15 13 15 13 15 14 16 14 16 14 16 17 18 17 18 17 18 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 25 43 25 43 26 44 26 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 27 51 27 51 27 52 27 52 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 1 26 1 26 1 25 1 -0.1533 -179.8671 -58.6522 -179.1019 62.1325 175.8909 55.4413 -63.3244 58.668 -62.1064 178.8403 -176.5029 62.7227 -56.3306 -61.4131 176.0426 57.4065 175.3187 52.7744 -65.8617 -56.8699 -177.127 64.2176 175.8946 55.6375 -63.0178 57.0893 -63.866 177.0474 -175.5607 63.484 -55.6027 -69.6246 170.1603 54.1525 164.4572 44.2421 -71.7657 58.2225 178.0398 -64.1809 178.5725 -61.6102 56.1692 -63.7169 56.1004 173.8798 -58.5385 64.296 -178.2349 63.5835 -173.582 -56.1129 -178.6702 -55.8358 61.6334 145.403 -37.5612 -90.7138 86.322 24.8922 -158.072 -130.1761 51.8168 106.1895 -71.8176 -9.6472 172.3456 -38.2583 144.1903 80.5035 -97.0479 -163.6456 18.803 176.6653 -3.0009 -0.4452 179.8886 -176.8779 4.3327 0.1844 -178.605 -177.722 2.4243 0.3292 -179.5245 178.0639 -2.5794 0.0315 179.3881 -177.3631 3.4931 0.2497 -178.894 177.077 -3.009 -0.5285 179.3855 0.2816 -179.9236 179.947 -0.2582 -0.3389 179.92 179.5144 -0.2268 0.2404 -179.7506 179.0039 -0.9871 -0.3834 179.8744 -179.7323 0.5255 0.2062 -179.8539 179.3305 -0.7296 0.3439 179.9604 -179.5705 0.0459 0.1474 179.8714 -179.6471 0.0769 -0.0154 -179.9407 179.7253 -0.2 -0.4064 179.8698 179.5845 -0.1393 0.3737 -179.701 -179.8844 0.0409 179.8978 -0.3977 -0.042 179.6626 179.8483 0.1267 0.2218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.26959999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,25,26,6,7,4,5,9,12,10,11,27,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3/rA:53ONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s19s21;s20s22;s17;s18;s1s25s26;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3358230 0.0821706 0.0719486 -9.91640 -9.91265 -9.91010 -9.90874 -9.90832 -9.90704 -9.90667 -9.90119 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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 52 H 1S 2S 53 H 1S 2S 1 -0.4901 0.5007 1.3561 1.5264 -166.1252 -155.4017 -141.0616 -1.0888 7.7573 -2.7436 -11.9290 -1.2055 13.1346 -1.0888 7.7573 -2.7436 -59.4271 -30.1866 11.1035 -48.4189 24.1579 101.1525 28.7163 -13.4493 -4.5899 -10.5193 -16014.4728 -3250.4502 -985.0137 -287.5352 747.4937 180.9158 100.7446 134.6337 90.7967 -3041.1680 -2196.0757 -696.5263 -92.1728 43.7157 -54.9399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,25,26,6,7,4,5,9,12,10,11,27,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3/rA:53ONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s19s21;s20s22;s17;s18;s1s25s26;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3329173 0.0787788 0.0696344 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= 299 299 299 300 300 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 117048 LenC2= 18553 LenP2D= 56602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.78D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 53 MxSgA2= 53. 1 Closed 1 0 1 -1112.94039307212 -1113.08628011527 -0.145887043147 -1113.32065195772 -0.234371842447 -1113.32240617399 -0.001754216274 -1113.33690154953 -0.014495375542 -1113.33755519090 -0.000653641368 -1113.33758496107 -0.000029770171 -1113.33759374005 -0.000008778976 -1113.33759102764 0.000002712406 -1113.33759958285 -0.000008555203 -1113.33759574629 0.000003836557 -1113.33760039505 -0.000004648762 -1113.33760051938 -0.000000124329 -1113.33760052000 -0.000000000618 -1113.33760052002 -0.000000000025 -1113.33760052002 0.000000000002 -1113.33760052 16 1.108305170735e+03 -7.179756959100e+03 2.662862646975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92807755e-01 1.96994126e-01 5.33512656e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.020823583 -0.013153414 0.008226167 0.000741490 0.001074349 0.014763358 -0.002927092 0.004183226 -0.017411193 -0.001920590 -0.003768794 -0.012863130 -0.004100394 0.001454895 -0.013322825 0.004368244 -0.000088597 0.013339202 0.002734675 -0.000115814 0.013624077 0.008219099 0.002262789 -0.005817603 -0.004385927 0.006425243 0.010890087 0.005567807 0.006557263 0.008366411 0.008210414 -0.001912711 0.008554606 -0.006483238 0.004648866 -0.008045517 -0.000381710 0.000647346 0.002483861 0.000046005 -0.000659014 0.002483885 0.001663162 0.004399720 -0.007247732 0.004006606 -0.003268725 -0.006955411 -0.005554110 0.005222484 0.006066385 -0.001425532 0.000932560 -0.004803666 -0.004051638 -0.006032485 0.007726834 -0.006848257 0.003246233 0.007520765 0.000514640 -0.001784891 -0.008874365 -0.000587070 0.001329039 -0.008901964 -0.003349517 -0.009933521 -0.001689046 -0.008310134 0.006302035 -0.002129311 -0.001711921 0.000688762 -0.002269624 0.001487179 -0.000716241 -0.000057656 0.001738787 -0.001352150 -0.004326939 0.000944195 0.005006568 0.000517503 0.000034441 0.003255785 0.002844128 0.001782740 -0.002459857 0.002923522 0.003307722 -0.003653626 0.000811615 -0.003239204 0.002969871 -0.000747470 -0.001876093 0.002230938 -0.003545220 -0.000524105 -0.002712085 -0.003078716 0.000221448 -0.002296150 -0.000016357 -0.001350285 -0.000421082 -0.004186277 -0.004411921 -0.002927677 -0.000163817 -0.001260117 -0.002346627 -0.002627133 0.000830978 0.002944784 0.005320136 0.002286441 -0.001660814 0.005424166 0.002068057 0.001090721 -0.000983373 0.002246775 0.000174212 -0.001089593 -0.002105126 0.000689374 -0.000335150 -0.001856041 0.000743901 -0.004156180 -0.001576359 -0.003376728 0.003749050 -0.003227026 0.002128397 0.003597553 0.000155007 -0.001826803 -0.004820937 -0.000862890 0.001319153 -0.004939518 -0.001586293 -0.005329377 -0.000957566 -0.004296954 0.003464759 -0.001198719 0.002552551 -0.000951935 0.008627431 0.003431016 -0.002557342 -0.001374779 0.000226481 -0.000086812 0.001076047 0.020823583 0.005159910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.34652125725 -1113.34676496249 -0.000243705240 -1113.34676462785 0.000000334643 -1113.34679448697 -0.000029859122 -1113.34679991470 -0.000005427731 -1113.34679766043 0.000002254273 -1113.34680148717 -0.000003826735 -1113.34680152434 -0.000000037174 -1113.34680152544 -0.000000001100 -1113.34680152560 -0.000000000163 -1113.34680152560 -0.000000000001 -1113.34680153 11 1.107538829925e+03 -7.135829597883e+03 2.641235981909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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 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 V V V -18.789267 -13.991036 -13.986779 -9.964095 -9.936973 -9.921300 -9.915135 -9.913137 -9.911472 -9.911234 -9.910940 -9.910748 -9.906225 -9.905594 -9.904757 -9.904659 -9.904434 -9.903800 -9.903760 -9.903309 -9.902850 -9.902515 -9.901647 -9.900217 -9.900138 -9.900119 -9.897755 -0.965955 -0.858377 -0.825932 -0.776636 -0.770984 -0.769748 -0.710291 -0.689142 -0.685331 -0.674956 -0.672828 -0.670044 -0.667786 -0.639559 -0.603515 -0.574935 -0.568098 -0.558179 -0.548989 -0.537811 -0.534038 -0.525528 -0.510869 -0.489049 -0.485309 -0.462302 -0.458247 -0.443873 -0.434658 -0.419188 -0.418775 -0.410630 -0.408708 -0.399432 -0.395188 -0.394517 -0.390891 -0.381701 -0.378772 -0.372362 -0.371539 -0.368139 -0.367604 -0.356298 -0.354871 -0.349300 -0.341382 -0.331209 -0.323381 -0.322925 -0.315039 -0.309696 -0.308543 -0.302698 -0.297901 -0.295594 -0.294405 -0.291478 -0.284390 -0.281170 -0.276014 -0.226831 -0.225927 -0.224696 -0.221121 -0.208440 -0.190363 -0.170417 -0.164611 -0.047264 -0.041067 -0.036910 -0.029719 -0.023519 -0.023045 0.034656 0.080602 0.084204 0.086914 0.091977 0.093011 0.094931 0.096968 0.102716 0.108831 0.115672 0.118335 0.122428 0.127045 0.130978 0.134731 0.134928 0.139494 0.141375 0.145057 0.148334 0.154041 0.155479 0.156914 0.160695 0.168647 0.173820 0.174992 0.178247 0.181142 0.184596 0.186384 0.191238 0.195656 0.197000 0.204025 0.205447 0.208756 0.215967 0.220141 0.221251 0.226576 0.228568 0.235519 0.242463 0.255149 0.258824 0.268853 0.277200 0.283607 0.284326 0.289728 0.290391 0.292168 0.297453 0.299583 0.302316 0.310971 0.313921 0.314906 0.326214 0.329146 0.332849 0.339347 0.341573 0.346632 0.350927 0.355452 0.357453 0.358662 0.363034 0.363873 0.368782 0.370025 0.374362 0.375846 0.387237 0.388713 0.393122 0.397058 0.398849 0.403259 0.405888 0.408617 0.412027 0.414583 0.417342 0.419898 0.427718 0.428282 0.435123 0.441388 0.446362 0.453499 0.458682 0.471401 0.477787 0.484209 0.484575 0.489986 0.497590 0.505228 0.509728 0.513557 0.526509 0.536901 0.542798 0.555555 0.566852 0.572728 0.578661 0.594536 0.606325 0.613867 0.620298 0.623212 0.629435 0.631428 0.641848 0.642243 0.656175 0.660718 0.674904 0.690479 0.695444 0.698608 0.711906 0.715709 0.723037 0.732388 0.749574 0.767915 0.772439 0.791255 0.820532 0.834176 0.846853 0.858554 0.869442 0.873636 0.896232 0.907708 0.908226 0.913731 0.917486 0.924601 0.934068 0.934555 0.940250 0.950274 0.967747 0.982037 0.987876 0.993681 1.011272 1.026851 1.032690 1.040920 1.041556 1.056602 1.067070 1.077527 1.086697 1.089525 1.090995 1.109679 1.123025 1.135425 1.148382 1.166976 1.172659 1.183219 1.196455 1.202501 1.205115 1.221888 1.228541 1.237840 1.258846 1.304793 1.321403 1.347855 1.363812 1.373461 1.387490 1.401070 1.466587 1.500465 1.524750 1.547860 1.577393 1.665461 1.722674 22.303925 22.323050 22.394156 22.517421 22.532662 22.548896 22.559301 22.565636 22.576171 22.580871 22.600878 22.611845 22.633965 22.644049 22.664938 22.674615 22.687273 22.694454 22.697953 22.702910 22.715918 22.773770 22.783432 22.802416 31.547755 31.574153 41.521453 29.117039 22.048706 22.048960 15.957467 15.957276 15.957350 15.957392 15.954416 15.956782 15.954532 15.957459 15.956521 15.954777 15.955766 15.955799 15.955138 15.956056 15.954747 15.955787 15.955063 15.955546 15.956300 15.954691 15.954637 15.954175 15.954733 15.954198 2.581984 1.645121 1.746446 1.509653 1.554913 1.499413 1.529305 1.588529 1.543233 1.603916 1.596268 1.614645 1.635272 1.661757 1.647740 1.449563 1.614085 1.457912 1.401744 1.484738 1.517120 1.627325 1.413008 1.396144 1.342293 0.995132 1.067563 1.208643 1.290879 1.335097 1.244808 1.303940 1.235836 1.195632 1.333361 1.232424 1.364279 1.325356 1.314096 1.204082 1.223195 1.212307 1.215689 1.350210 1.307134 1.323426 1.282545 1.322037 1.422972 1.312236 1.060467 1.569526 1.312060 1.137018 1.407856 1.381229 1.392034 1.656687 1.565501 1.541869 1.506243 1.198631 1.118369 1.130764 1.148550 1.251622 1.638574 1.666740 1.649359 1.411849 1.332162 1.350765 1.414661 1.537136 1.564936 1.465379 1.436334 1.299438 1.426028 1.342441 1.223602 1.384326 1.224782 1.501504 1.603882 1.325207 1.354346 1.422113 1.249740 1.173373 1.127894 1.156868 1.220099 1.221687 1.451724 1.287579 1.397699 1.337552 1.422089 1.276702 1.504011 1.517756 1.294099 1.675669 1.304061 1.366295 1.603678 1.313422 1.284549 1.418069 1.376577 1.389660 1.328400 1.242983 1.371696 1.196855 1.338771 1.315728 1.054186 1.305408 1.411519 1.351533 1.344258 1.309741 1.345664 1.479912 1.677784 1.423666 1.428905 1.496972 1.640254 1.693008 1.535903 1.472578 1.542034 1.427229 1.452183 1.524227 1.798371 1.430013 1.916986 1.603770 1.788849 1.999823 1.882582 1.836888 1.557037 1.726185 1.762431 1.728249 1.736629 2.011112 1.871768 1.790943 1.861792 1.841166 1.766014 2.097259 1.763442 1.862143 1.831628 1.685623 1.971727 1.907501 1.636906 2.045660 2.329100 1.974610 2.335993 1.967381 2.187349 1.751448 2.133144 2.067064 1.940061 2.110020 1.948632 1.995323 2.204413 2.130706 2.218826 1.815168 1.961869 1.900827 1.733483 1.912470 2.350156 2.214504 2.357491 2.858902 2.375123 2.929524 3.120758 2.584307 2.672506 1.915819 1.990865 2.122622 2.071701 2.234149 2.395153 2.599632 2.508437 2.748322 2.483074 2.373052 2.336928 2.383792 2.401555 2.331200 2.433924 2.560806 2.727772 2.952376 2.460824 2.737074 2.727021 2.838854 2.891241 2.903380 2.862997 2.846245 2.892624 2.844603 2.911252 2.859348 2.917447 2.873515 2.903955 2.877429 2.735257 2.988567 2.996910 2.963335 2.944122 2.880616 2.851769 2.801266 2.942506 2.861100 2.693320 2.714162 2.667776 2.731221 2.685367 2.662526 2.633775 2.605775 2.620527 2.684767 2.662576 2.745121 2.847901 3.003118 2.887306 2.756701 2.849780 2.790713 2.771216 2.866881 2.902502 2.919327 2.990821 2.984469 3.166627 3.787085 4.034166 5.033955 57.407861 57.407824 57.405120 57.406681 57.409855 57.408683 57.405613 57.407017 57.405238 57.408101 57.413849 57.394386 57.388385 57.393661 57.394985 57.388517 57.393308 57.398262 57.392199 57.397668 57.397128 57.382772 57.382320 57.386449 80.073024 80.071389 105.845635 1.107538829926D+03 PT11719.700S 2017-10-11T10:19:06.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|52 H 1S|2S|53 H 1S|2S 1.13226 0.85948 0.94615 0.88957 1.15095 1.25216 1.07017 0.38639 0.47579 0.26720 1.15956 0.83065 0.83692 0.83045 0.89133 0.89871 1.17341 0.10332 0.04343 0.38011 1.15956 0.83069 0.84214 0.78403 0.89536 0.89568 1.17365 0.09055 0.03433 0.38783 1.17432 0.81411 0.72986 0.65229 0.82955 0.89097 0.91249 0.03434 0.15196 0.18580 1.17432 0.81411 0.72927 0.65480 0.91068 0.80672 0.91527 0.09655 0.08272 0.18360 1.17433 0.81413 0.72972 0.64806 0.90904 0.80585 0.91549 0.11171 0.08364 0.19220 1.17434 0.81413 0.73091 0.63929 0.83374 0.87879 0.91440 0.06222 0.14739 0.19114 1.17433 0.81387 0.72310 0.71208 0.82278 0.88931 0.89695 0.03745 0.04842 0.20889 1.17432 0.81410 0.72905 0.68756 0.82254 0.92209 0.89751 0.05309 0.18747 0.21966 1.17438 0.81384 0.75498 0.40081 0.78876 0.88266 0.92555 0.18044 -0.11474 -0.26966 1.17438 0.81384 0.75499 0.40024 0.86132 0.80910 0.92643 -0.02850 0.09941 -0.27446 1.17433 0.81396 0.75228 0.38861 0.87318 0.82195 0.91528 -0.03306 0.10284 -0.27990 1.17435 0.81401 0.75179 0.53793 0.78880 0.91056 0.93365 0.22458 0.10271 0.21666 1.17435 0.81401 0.75179 0.53800 0.87218 0.82478 0.93598 0.14246 0.18258 0.21981 1.17434 0.81397 0.75140 0.53601 0.78570 0.91907 0.93009 0.21526 0.06671 0.16162 1.17434 0.81397 0.75147 0.53559 0.87906 0.82496 0.93075 0.12779 0.16306 0.15137 1.17436 0.81399 0.75254 0.53781 0.88035 0.80982 0.93416 0.11719 0.20361 0.10963 1.17437 0.81402 0.75268 0.53725 0.87652 0.80817 0.94056 0.13407 0.19044 0.20916 1.17438 0.81410 0.75517 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0.19915 1.17431 0.81413 0.72940 0.67827 0.82030 0.92953 0.89363 0.04897 0.19401 0.20174 1.17441 0.81388 0.75388 0.42256 0.79634 0.86866 0.91201 0.15016 -0.09005 -0.25015 1.17441 0.81386 0.75346 0.42118 0.84589 0.81095 0.92060 -0.00844 0.08112 -0.27721 1.17438 0.81400 0.75252 0.40408 0.87984 0.80032 0.90937 -0.08026 0.15479 -0.27396 1.17438 0.81403 0.75088 0.55676 0.79599 0.89537 0.92340 0.21006 0.10181 0.21314 1.17439 0.81403 0.75134 0.55523 0.85787 0.82548 0.93009 0.15537 0.17995 0.20898 1.17437 0.81400 0.75063 0.55412 0.80014 0.90134 0.91590 0.21604 0.07449 0.16809 1.17437 0.81399 0.75145 0.55261 0.85914 0.82739 0.92970 0.12723 0.15664 0.15565 1.17439 0.81401 0.75172 0.55562 0.90315 0.78167 0.92575 0.12363 0.21433 0.10874 1.17440 0.81405 0.75110 0.55638 0.88778 0.78533 0.93645 0.10201 0.21536 0.20821 1.17442 0.81413 0.75494 0.52431 0.79126 0.89474 0.91734 0.22582 0.07880 0.05041 1.17442 0.81414 0.75488 0.52366 0.85413 0.82178 0.92764 0.13335 0.17313 0.04782 1.17441 0.81411 0.75377 0.53335 0.78644 0.89345 0.92477 0.18655 0.04644 0.13322 1.17441 0.81412 0.75419 0.53126 0.85011 0.81976 0.93476 0.09796 0.14585 0.11964 1.17442 0.81417 0.75471 0.53871 0.79205 0.90793 0.90246 0.21351 0.15584 -0.00873 1.17442 0.81417 0.75472 0.54016 0.86324 0.82841 0.91047 0.18166 0.20082 -0.02286 1.17433 0.81414 0.74330 0.53905 0.88963 0.82531 0.91878 0.08187 0.24574 0.15710 1.17434 0.81412 0.74887 0.53732 0.91220 0.81414 0.90226 0.14975 0.22945 0.06128 1.17448 0.81405 0.77597 0.32375 0.78535 0.79983 0.93712 0.02664 0.16268 -0.07645 0.51503 0.25112 0.50996 0.29724 0.51017 0.30200 0.51489 0.25360 0.51433 0.26081 0.50978 0.29822 0.50970 0.30705 0.51540 0.28016 0.51262 0.29277 0.51276 0.26979 0.51169 0.29571 0.51635 0.25783 0.51651 0.25572 0.51344 0.22726 0.51465 0.24153 0.51176 0.22225 0.51621 0.24977 0.51634 0.26116 0.51629 0.26026 0.51648 0.26013 0.51630 0.25990 0.51605 0.25708 0.51597 0.25706 0.51361 0.26985 0.51164 0.23989 0.48547 0.16293 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.436537 -0.139571 -0.089419 -0.379804 -0.367258 -0.384495 -0.382452 -0.312778 -0.484294 0.448308 0.464179 0.464931 -0.435819 -0.452728 -0.369133 -0.348173 -0.353007 -0.431084 -0.226168 -0.224949 -0.246521 -0.242049 -0.245057 -0.245202 -0.389252 -0.343740 0.276563 0.233845 0.192800 0.187825 0.231512 0.224862 0.192005 0.183247 0.204437 0.194612 0.217451 0.192601 0.225816 0.227773 0.259296 0.243823 0.265986 0.234016 0.222498 0.223450 0.223398 0.223803 0.226866 0.226968 0.216544 0.248476 0.351598 0.00000 -4.00001278e-01 2.17351144e-01 4.82115567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0167 0.5525 1.2254 1.6854 -170.8857 -155.7807 -140.8383 -1.5571 6.1385 -2.1517 -15.0508 0.0542 14.9966 -1.5571 6.1385 -2.1517 -118.6543 -32.8140 13.3767 -58.4535 21.0138 84.2950 34.1441 -12.1588 -7.8832 -12.0165 -17221.1508 -3258.5479 -1024.6133 -371.8986 618.5653 48.0148 79.3735 171.6545 58.3238 -3101.4519 -2249.8665 -708.8622 -97.2429 29.0785 -87.4596 0 -1113.3468015 7.003E-9 1.666E-5 -11.1899231,0.0403293,11.1495939,-1.157691,4.5638442,-1.5997136 C01 [X(C24H26N2O1)] -0.4000013 0.2173511 0.4821156 @ -0.000081429 0.000035162 -0.000004264 0.000004195 -0.000008039 0.000004883 -0.000005286 0.000002645 -0.000017909 -0.000015342 0.000002800 0.000024230 -0.000011421 -0.000000495 0.000022030 0.000014836 0.000020229 -0.000029328 0.000031406 -0.000012181 -0.000020513 0.000031548 0.000007978 0.000027700 -0.000062507 -0.000010740 0.000000230 -0.000008260 -0.000029187 -0.000021800 -0.000018893 0.000007997 -0.000050866 0.000049676 -0.000011876 0.000019536 0.000008872 0.000019386 0.000023962 0.000012727 0.000000097 0.000019787 0.000006462 0.000023659 0.000021229 0.000023924 -0.000010342 0.000019138 -0.000007709 -0.000003073 -0.000002541 -0.000026148 0.000009540 -0.000017179 -0.000001253 -0.000008600 0.000004228 -0.000001226 0.000003459 0.000002285 -0.000000516 -0.000009578 -0.000001070 -0.000009504 0.000006239 -0.000003961 -0.000001314 -0.000002269 0.000010041 -0.000002553 -0.000001521 -0.000005865 -0.000011045 0.000011113 0.000008761 0.000006640 -0.000004889 -0.000016933 0.000082213 -0.000033471 0.000026722 0.000000313 -0.000008089 -0.000000912 -0.000000869 -0.000002421 -0.000010738 -0.000002794 0.000004030 -0.000016166 -0.000004451 0.000006109 -0.000006654 0.000001169 -0.000006729 0.000001554 -0.000001596 -0.000010508 0.000014942 -0.000006478 0.000001625 0.000009421 0.000003074 0.000006837 -0.000006384 -0.000011862 0.000002494 -0.000003448 0.000012348 0.000007874 -0.000008781 0.000002902 0.000001271 -0.000001836 -0.000001718 -0.000002638 -0.000000487 -0.000005779 0.000004529 -0.000003839 -0.000001805 -0.000011377 0.000002675 -0.000014911 0.000000860 -0.000000248 -0.000001567 0.000011447 -0.000010964 0.000000206 -0.000004127 0.000001388 0.000000808 0.000001977 0.000007712 -0.000000635 0.000002489 -0.000002723 -0.000001405 -0.000004255 0.000009071 -0.000001191 -0.000003722 0.000000389 0.000001474 -0.000000764 0.000009813 0.000001465 -0.000000215 -0.000002984 0.000007787 -0.000000979 -0.000010038 0.000000877 -0.000001121 0.000004825 0.000016543 0.000001358 -0.000018122 332.26959999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,25,26,6,7,4,5,9,12,10,11,27,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3/rA:53ONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s19s21;s20s22;s17;s18;s1s25s26;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000184842 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,25,26,6,7,4,5,9,12,10,11,27,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3/rA:53ONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s19s21;s20s22;s17;s18;s1s25s26;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24234.inp" -scrdir="/scratch/" chk=000184842-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 000184842 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000033 0.072306 0.023751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.227333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2273.7079610362 322 752 322 96 96 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 53 53 53 1.00e+00 60 F C24H26N2O 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 0 332.26959999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,25,26,6,7,4,5,9,12,10,11,27,8,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,22.3,23.3/rA:53ONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s9;s10;s11;s10;s11;s12;s12;s13;s14;s15;s16;s19s21;s20s22;s17;s18;s1s25s26;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3329173 0.0787788 0.0696344 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= 117048 LenC2= 18553 LenP2D= 56602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.78D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 53 MxSgA2= 53. 1 Closed 1 0 1 -1112.97036449586 -1113.10515699752 -0.134792501660 -1113.32740485521 -0.222247857686 -1113.33219364720 -0.004788791991 -1113.34589209814 -0.013698450937 -1113.34676540213 -0.000873303992 -1113.34679992826 -0.000034526126 -1113.34681036157 -0.000010433308 -1113.34673833360 0.000072027960 -1113.34674639519 -0.000008061581 -1113.34674265583 0.000003739357 -1113.34674713519 -0.000004479364 -1113.34674725513 -0.000000119933 -1113.34674725583 -0.000000000699 -1113.34674725598 -0.000000000151 -1113.34674725601 -0.000000000034 -1113.34674726 16 1.107539182809e+03 -7.135830261294e+03 2.641236370193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.06D+02 8.37D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.27D+02 1.70D+00. 159 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.95D-01 5.16D-02. 159 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.39D-04 1.03D-03. 99 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.58D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 3.16D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.01D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.376 -31.840 250.536 6.018 3.403 248.439 458.329 -72.677 425.129 19.711 8.425 552.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10052.600S 2017-10-11T11:01:21.000+02:00 -18.78927 -13.99103 -13.98677 -9.96410 -9.93697 -9.92130 -9.91513 -9.91313 -9.91147 -9.91122 -9.91094 -9.91075 -9.90622 -9.90559 -9.90476 -9.90466 -9.90443 -9.90380 -9.90375 -9.90331 -9.90284 -9.90251 -9.90164 -9.90021 -9.90014 -9.90012 -9.89774 -0.96595 -0.85837 -0.82593 -0.77663 -0.77098 -0.76974 -0.71029 -0.68914 -0.68533 -0.67495 -0.67283 -0.67004 -0.66778 -0.63956 -0.60351 -0.57493 -0.56810 -0.55818 -0.54899 -0.53781 -0.53404 -0.52553 -0.51087 -0.48905 -0.48531 -0.46230 -0.45824 -0.44387 -0.43465 -0.41919 -0.41877 -0.41063 -0.40871 -0.39943 -0.39519 -0.39452 -0.39089 -0.38170 -0.37877 -0.37236 -0.37154 -0.36814 -0.36760 -0.35630 -0.35487 -0.34930 -0.34138 -0.33121 -0.32338 -0.32292 -0.31503 -0.30969 -0.30854 -0.30270 -0.29790 -0.29559 -0.29440 -0.29148 -0.28439 -0.28117 -0.27601 -0.22683 -0.22593 -0.22469 -0.22112 -0.20844 -0.19036 -0.17042 -0.16461 -0.04726 -0.04106 -0.03691 -0.02972 -0.02352 -0.02304 0.03466 0.08060 0.08421 0.08692 0.09198 0.09301 0.09494 0.09698 0.10272 0.10883 0.11567 0.11834 0.12243 0.12705 0.13098 0.13473 0.13493 0.13950 0.14138 0.14506 0.14834 0.15404 0.15548 0.15691 0.16070 0.16865 0.17382 0.17500 0.17825 0.18115 0.18460 0.18639 0.19125 0.19567 0.19700 0.20403 0.20545 0.20876 0.21597 0.22015 0.22126 0.22658 0.22858 0.23553 0.24248 0.25520 0.25883 0.26887 0.27721 0.28362 0.28435 0.28973 0.29040 0.29217 0.29747 0.29959 0.30232 0.31098 0.31393 0.31492 0.32622 0.32915 0.33285 0.33935 0.34160 0.34664 0.35093 0.35545 0.35745 0.35867 0.36305 0.36390 0.36879 0.37002 0.37436 0.37585 0.38726 0.38872 0.39313 0.39708 0.39887 0.40327 0.40589 0.40862 0.41205 0.41463 0.41734 0.41990 0.42774 0.42829 0.43512 0.44139 0.44638 0.45350 0.45868 0.47140 0.47779 0.48422 0.48458 0.48999 0.49758 0.50523 0.50973 0.51356 0.52653 0.53690 0.54280 0.55556 0.56686 0.57275 0.57866 0.59453 0.60632 0.61387 0.62030 0.62321 0.62943 0.63143 0.64185 0.64224 0.65618 0.66070 0.67491 0.69047 0.69545 0.69861 0.71190 0.71571 0.72304 0.73238 0.74957 0.76791 0.77243 0.79124 0.82053 0.83418 0.84687 0.85856 0.86944 0.87365 0.89624 0.90772 0.90823 0.91373 0.91749 0.92460 0.93407 0.93456 0.94026 0.95028 0.96775 0.98203 0.98788 0.99369 1.01128 1.02686 1.03271 1.04094 1.04156 1.05660 1.06708 1.07754 1.08670 1.08956 1.09101 1.10969 1.12303 1.13544 1.14839 1.16699 1.17267 1.18323 1.19646 1.20251 1.20512 1.22190 1.22855 1.23785 1.25885 1.30481 1.32141 1.34786 1.36382 1.37347 1.38750 1.40108 1.46658 1.50046 1.52476 1.54786 1.57740 1.66548 1.72266 22.30393 22.32305 22.39416 22.51742 22.53266 22.54890 22.55931 22.56564 22.57618 22.58087 22.60088 22.61185 22.63397 22.64405 22.66494 22.67462 22.68728 22.69446 22.69796 22.70292 22.71592 22.77378 22.78343 22.80242 31.54776 31.57416 41.52145 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.436533 -0.139599 -0.089383 -0.379809 -0.367174 -0.384493 -0.382438 -0.312762 -0.484304 0.448572 0.464146 0.464847 -0.435813 -0.452671 -0.369346 -0.348228 -0.353025 -0.430966 -0.226227 -0.224965 -0.246532 -0.242081 -0.245044 -0.245201 -0.389238 -0.343709 0.276545 0.233826 0.192789 0.187790 0.231494 0.224875 0.192001 0.183221 0.204424 0.194617 0.217468 0.192599 0.225793 0.227774 0.259352 0.243847 0.265982 0.233981 0.222516 0.223460 0.223390 0.223814 0.226854 0.226970 0.216534 0.248462 0.351596 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 O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.084937 -0.139599 -0.089383 0.046806 0.052110 0.032384 0.005207 -0.118145 -0.074238 0.448572 0.464146 0.464847 -0.210020 -0.224897 -0.109994 -0.104381 -0.087043 -0.196984 -0.003711 -0.001506 -0.023142 -0.018267 -0.018190 -0.018231 -0.172705 -0.095246 0.276545 0.00000 4.00764651e-01 -1.90678748e-01 4.92797757e-01 3.08376090e+02 -3.18403897e+01 2.50536280e+02 6.01782712e+00 3.40296759e+00 2.48438527e+02 -11.6071 -4.5844 -3.9519 -0.0007 -0.0004 0.0006 12.3236 21.8008 25.6497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8297 21.7123 25.5981 30.0678 46.8536 51.8205 59.8459 78.1441 85.5598 131.9594 145.1976 184.2113 213.7839 219.8874 233.9891 258.0430 266.5556 288.2912 310.8487 329.1130 338.6517 346.0614 348.1541 397.9276 402.1040 406.9263 410.3116 413.3162 466.0841 474.3279 483.0529 502.9525 530.4915 565.4191 604.8332 612.7263 617.7854 624.4139 637.4507 647.4765 699.6328 707.4256 711.5454 753.8479 754.9782 759.4970 776.1875 811.4130 816.1965 824.9610 832.4623 833.5414 847.1975 847.5514 850.7531 861.1350 918.3274 932.7493 935.4242 951.3195 966.4200 973.9975 984.3318 989.7602 991.2575 993.1424 996.8739 1001.6441 1003.3681 1008.3166 1018.7729 1024.8555 1027.8425 1059.4464 1072.9360 1080.7379 1093.5713 1103.3744 1114.6921 1134.6736 1139.5732 1143.5650 1161.6812 1169.6525 1170.2562 1171.0084 1178.9568 1184.3597 1188.6620 1191.7206 1203.8197 1210.5773 1227.8412 1243.5427 1260.0612 1272.1613 1281.4072 1296.4006 1304.4088 1308.6836 1330.2579 1334.4333 1335.0167 1343.2716 1362.6549 1378.6147 1381.4656 1383.7517 1392.5166 1399.1912 1425.9548 1439.0331 1440.8892 1452.8478 1456.9560 1461.6168 1469.2828 1475.0648 1476.5572 1480.5440 1502.5125 1592.5198 1594.6157 1599.8262 1608.1177 1612.7537 1627.2808 2824.6545 2840.7570 2848.6316 2860.1409 2866.6434 2877.2238 2980.7508 3023.0725 3044.8152 3063.7451 3066.5889 3107.6831 3111.7757 3113.7891 3120.2237 3121.7293 3124.0231 3134.7829 3136.9309 3145.2505 3148.3627 3149.2285 3161.0001 3162.7162 3168.5580 3581.9790 4.3668 4.6091 5.4456 3.7411 4.6236 4.1961 4.8228 4.1959 3.2306 5.0306 4.4500 4.6234 4.9547 3.5341 3.6545 3.0799 3.0618 3.1320 3.3667 4.0172 2.3079 3.7671 1.1728 3.4295 2.7937 2.3840 2.3641 2.9459 3.1793 4.3825 3.1701 2.8999 3.9952 4.1248 5.3414 4.4945 6.0984 3.4866 5.6428 3.3544 1.8025 3.2227 1.7164 1.7948 3.9111 2.6558 3.4414 1.8711 2.1818 2.8127 2.2096 2.6229 1.9609 1.9136 1.4586 1.2733 1.4562 1.5779 1.4988 1.6297 1.3507 1.3972 1.4133 6.0225 4.7027 1.3544 2.2427 1.8010 1.8173 2.0129 2.8367 2.1061 2.2192 1.7548 1.5929 1.7388 1.6058 1.7947 2.4251 2.6678 3.8116 1.3949 2.3298 1.0694 1.1085 1.0637 1.1501 1.3732 1.7954 1.3166 1.7431 2.0675 1.3069 2.8548 1.5282 1.5007 1.4917 1.3848 1.2764 1.3929 1.2905 1.3297 1.2872 1.3235 1.4869 2.4844 1.9906 6.0764 2.3149 3.2878 2.6007 2.1132 2.1291 1.0875 1.0854 1.0974 1.1033 1.1162 2.2615 2.2798 2.6886 6.0608 6.1981 6.4975 6.1589 6.1524 6.4580 1.0809 1.0707 1.0712 1.0699 1.0710 1.0691 1.0863 1.0891 1.0888 1.0870 1.0888 1.0892 1.0871 1.0868 1.0896 1.0859 1.0863 1.0911 1.0917 1.0955 1.0942 1.0951 1.1013 1.1012 1.0950 1.0660 0.0004 0.0013 0.0021 0.0020 0.0060 0.0066 0.0102 0.0151 0.0139 0.0516 0.0553 0.0924 0.1334 0.1007 0.1179 0.1208 0.1282 0.1534 0.1917 0.2564 0.1559 0.2658 0.0838 0.3200 0.2661 0.2326 0.2345 0.2965 0.4069 0.5809 0.4358 0.4322 0.6624 0.7769 1.1513 0.9942 1.3713 0.8009 1.3510 0.8285 0.5198 0.9502 0.5120 0.6009 1.3135 0.9026 1.2216 0.7258 0.8563 1.1278 0.9022 1.0737 0.8292 0.8099 0.6220 0.5563 0.7235 0.8088 0.7727 0.8690 0.7432 0.7810 0.8068 3.4761 2.7225 0.7871 1.3131 1.0646 1.0779 1.2058 1.7347 1.3033 1.3814 1.1605 1.0804 1.1966 1.1315 1.2873 1.7754 2.0237 2.9164 1.0747 1.8524 0.8620 0.8944 0.8594 0.9418 1.1349 1.4946 1.1016 1.4883 1.7852 1.1608 2.6010 1.4296 1.4310 1.4431 1.3712 1.2796 1.4056 1.3455 1.3950 1.3517 1.4071 1.6267 2.7820 2.2383 6.8551 2.6447 3.7923 3.1156 2.5783 2.6044 1.3525 1.3575 1.3813 1.4033 1.4309 2.9050 2.9444 3.5761 9.0563 9.2858 9.7980 9.3841 9.4282 10.0757 5.0812 5.0910 5.1213 5.1567 5.1857 5.2146 5.6864 5.8642 5.9476 6.0116 6.0324 6.1976 6.2019 6.2083 6.2504 6.2351 6.2464 6.3173 6.3296 6.3854 6.3902 6.3989 6.4836 6.4896 6.4771 8.0582 0.1936 0.1320 0.4266 0.3911 0.0473 0.4367 0.0321 0.6081 0.0469 2.8690 2.7525 1.0812 0.1824 0.4565 0.1350 1.4016 1.0458 0.5111 3.5205 2.1390 6.9163 0.4700 145.1545 8.8464 0.0512 0.3260 0.1426 1.4138 1.9353 2.4639 4.9866 26.5863 10.1788 12.9318 7.6541 0.4259 3.4977 8.4861 1.8854 5.6902 29.5834 1.6228 80.5016 36.9713 36.1330 14.3833 10.0520 20.1666 36.5618 10.7277 43.0888 13.6258 1.3809 0.2118 0.5827 0.0554 2.7085 15.9435 10.1831 2.6070 2.0572 0.1113 1.3829 0.4838 1.3853 6.6707 73.8502 0.0260 10.8241 7.5480 0.1528 13.3665 1.9732 0.3400 0.7920 22.2489 40.4852 10.7876 21.4003 115.4156 31.5491 194.9660 2.1548 0.8459 9.2741 0.2866 2.5329 5.0911 4.5427 1.0950 0.7152 4.1660 0.4299 26.3138 8.6843 7.3925 19.2521 29.2279 1.9649 8.6852 1.4270 47.6029 3.2952 15.7931 9.0111 1.2146 5.3305 0.1673 4.4876 2.5724 12.1021 5.0777 19.7701 4.3057 1.2674 11.5247 12.7155 5.1046 26.6476 9.9415 96.9975 0.2261 2.2924 13.2902 12.4312 2.1494 29.8453 45.1097 45.2692 73.3830 28.4434 11.0540 255.2884 23.5652 46.6585 27.4838 38.0061 12.0995 21.7637 7.7044 7.7967 12.7757 0.2729 0.2429 12.4673 30.7629 16.7689 6.8070 43.3846 33.7135 21.4261 8.9054 37.4416 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.02 0.12 -0.09 0.00 -0.05 0.02 -0.01 -0.04 0.05 0.01 -0.03 -0.02 -0.01 -0.03 0.07 0.01 -0.05 -0.01 -0.01 -0.06 0.09 0.00 -0.04 0.01 -0.01 -0.06 0.06 -0.02 -0.03 0.03 0.02 -0.02 -0.03 0.00 -0.01 0.02 -0.11 0.00 0.06 0.15 0.09 -0.06 0.04 -0.04 0.02 -0.09 -0.10 -0.04 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.13 0.02 0.09 0.18 0.13 -0.10 0.01 -0.02 0.05 -0.07 -0.06 -0.08 -0.07 0.01 0.08 0.07 0.06 -0.11 0.00 0.10 -0.03 0.02 0.00 -0.04 0.01 0.07 -0.05 0.01 -0.04 -0.06 0.00 0.02 -0.02 -0.02 0.02 0.08 -0.02 -0.05 0.11 0.01 -0.04 -0.04 0.01 -0.10 -0.01 -0.01 -0.11 0.09 -0.02 -0.05 0.13 0.02 -0.06 0.01 -0.02 -0.05 0.11 0.00 -0.11 0.05 -0.15 0.01 0.07 0.24 0.15 -0.06 0.11 -0.06 0.00 -0.21 -0.19 -0.01 -0.01 0.07 0.03 0.01 -0.09 0.00 -0.20 0.04 0.11 0.28 0.22 -0.13 0.06 -0.03 0.04 -0.16 -0.12 -0.08 -0.09 0.02 0.10 0.09 0.09 -0.14 0.00 0.15 -0.04 0.03 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