Gaussian 09 GINC-KIMIK2023 CBGUSER 000225280 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,8,5,6,3,4,14,13,2,7,9,10,15,11,12,1/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCCCC3CC3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;;;s9;s10;s7s10;s7s9;s1s9s10;s11;s11;s11;s12;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1830.inp" -scrdir="/scratch/" chk=000225280.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 000225280 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 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 53 3 4 7 22 5 23 24 6 25 26 8 27 28 8 29 30 13 14 31 32 11 14 15 12 13 15 16 17 18 19 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3831 1.0009 1.5438 1.5438 1.5143 1.1202 1.5345 1.1058 1.1055 1.5345 1.1055 1.1058 1.5356 1.1058 1.1068 1.5356 1.1068 1.1058 1.3981 1.4034 1.1067 1.1055 1.5322 1.3956 1.4174 1.5303 1.4008 1.412 1.5416 1.5416 1.5436 1.5445 1.5445 1.5409 1.0904 1.0906 1.093 1.0937 1.0989 1.0937 1.093 1.0989 1.0954 1.0944 1.0944 1.0966 1.0942 1.098 1.0942 1.0966 1.098 1.0955 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 4 4 7 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 8 8 27 4 4 4 8 8 29 2 2 13 5 5 5 6 6 31 11 11 14 12 12 13 9 9 9 16 16 17 10 10 10 19 19 20 7 7 10 7 7 9 1 1 9 11 11 11 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 12 12 12 44 44 45 12 12 12 47 47 48 12 12 12 50 50 51 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 21 21 21 53 4 7 22 7 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 13 14 14 6 31 32 31 32 32 14 15 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 33 33 9 34 34 9 10 10 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 112.1642 110.6253 110.9072 107.6335 110.9059 107.634 109.0071 110.8423 110.1255 109.6772 109.822 110.2522 106.0101 110.8425 109.6773 110.1251 110.2522 109.8223 106.01 111.3232 109.8259 109.8404 109.9272 109.7466 106.0402 111.3233 109.8403 109.826 109.7466 109.9271 106.0402 121.0559 119.4101 119.534 111.2975 109.6776 109.9503 109.6776 109.9504 106.1556 121.9233 121.0877 116.989 121.0618 121.9162 117.022 108.8628 108.8585 112.3059 110.4898 108.161 108.1646 109.0066 109.0053 112.8308 110.1794 107.9 107.9009 121.6186 118.2686 120.1128 121.6478 118.3688 119.9834 114.549 122.2623 123.1886 111.4568 111.3373 110.9934 108.0565 107.3883 107.4176 111.337 111.4574 110.9904 108.0552 107.4188 107.3913 110.6457 111.7402 111.7401 107.0577 107.0585 108.3688 110.8113 111.5451 112.2775 107.5869 106.84 107.5301 111.5454 110.8114 112.2781 107.5865 107.5316 106.8377 111.0326 111.6768 111.6784 107.0785 107.0775 108.0603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 4 4 4 7 7 7 22 22 22 3 3 3 7 7 7 22 22 22 3 3 4 4 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 14 14 2 2 13 13 14 14 14 15 15 15 11 11 15 15 11 11 14 14 13 13 13 15 15 15 12 12 15 15 12 12 13 13 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 10 10 10 20 20 20 21 21 21 10 10 10 19 19 19 21 21 21 10 10 10 19 19 19 20 20 20 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 13 13 13 13 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 21 21 21 21 21 21 21 21 21 9 10 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 13 14 13 14 13 14 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 10 33 10 33 9 34 9 34 16 17 18 16 17 18 7 34 7 34 1 10 1 10 19 20 21 19 20 21 7 33 7 33 1 9 1 9 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 179.9999 -0.0034 56.4848 -65.2475 178.4568 179.9839 58.2517 -58.0441 -60.8558 177.412 61.1162 -56.4845 -178.4567 65.2479 -179.9845 58.0434 -58.2521 60.8557 -61.1164 -177.4119 -61.6592 118.3412 61.6788 -118.3209 -179.9903 0.01 -55.9715 -177.954 65.7925 65.9385 -56.0439 -172.2974 -177.6067 60.4109 -55.8426 55.971 -65.7929 177.9535 177.6064 55.8424 -60.4112 -65.9387 172.2973 56.0437 55.3177 -66.2317 177.3976 177.2414 55.692 -60.6787 -66.5009 171.9498 55.579 -55.3174 66.232 -177.3973 66.5011 -171.9496 -55.5788 -177.2412 -55.6919 60.6789 179.9961 -0.0029 -0.0042 179.9968 -179.9979 0.0015 0.0024 -179.9982 119.7622 -119.7346 0.0146 -60.24 60.2632 -179.9876 -179.9968 0.0038 0.0053 -179.9941 -0.0131 179.9902 179.9848 -0.0119 -119.8678 119.832 -0.018 60.1352 -60.1649 179.985 -179.9989 0.0 -0.0018 179.9972 0.0108 -179.9927 -179.9863 0.0102 -178.8317 -58.0959 61.515 61.6755 -177.5887 -57.9777 -56.5426 64.1932 -176.1959 58.0852 178.8195 -61.525 177.5806 -61.6851 57.9704 -64.2035 56.5308 176.1863 179.9943 -60.8152 60.8027 59.8388 179.0294 -59.3527 -59.8533 59.3373 -179.0449 57.9219 177.7626 -61.4603 177.4964 -62.6629 58.1142 -64.9333 54.9075 175.6846 -177.8002 -57.9597 61.42 62.6245 -177.535 -58.1553 -54.9452 64.8953 -175.725 179.9967 -60.5689 60.5626 -59.5182 59.9162 -178.9523 59.5127 178.947 -59.9215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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= 18145 NPrTT= 89790 LenC2= 16218 LenP2D= 50481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.33D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00230 0.00230 0.00231 0.00233 0.00251 0.00457 0.00481 0.00568 0.00576 0.00853 0.01256 0.01373 0.01472 0.01597 0.01805 0.01868 0.01921 0.01948 0.02080 0.02096 0.02105 0.02703 0.03628 0.03696 0.03842 0.04115 0.04417 0.04598 0.04747 0.04807 0.04852 0.05097 0.05178 0.05187 0.05213 0.05259 0.05292 0.05312 0.05406 0.05451 0.05466 0.05528 0.05562 0.05589 0.05610 0.05640 0.05664 0.05776 0.05962 0.05980 0.06190 0.06441 0.06530 0.08027 0.08101 0.08112 0.08145 0.08153 0.08316 0.08611 0.12034 0.12093 0.14151 0.14452 0.14616 0.15194 0.15757 0.15862 0.15940 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16087 0.16184 0.16289 0.16494 0.17384 0.18580 0.21218 0.22256 0.23398 0.23654 0.24536 0.24868 0.25030 0.26945 0.27093 0.27129 0.27750 0.28043 0.28182 0.28321 0.28458 0.28637 0.28646 0.28776 0.28998 0.29291 0.30537 0.31459 0.31595 0.32885 0.32939 0.32946 0.32998 0.33044 0.33053 0.33054 0.33077 0.33081 0.33092 0.33561 0.33750 0.33896 0.34063 0.34068 0.34099 0.34118 0.34193 0.34209 0.34231 0.34277 0.34307 0.34349 0.34362 0.34387 0.34422 0.34459 0.34477 0.34703 0.34910 0.38255 0.39438 0.42077 0.43822 0.44457 0.45784 0.46321 0.47249 0.48511 0.59808 RFO step: Lambda=-1.83547852D-07. 1 2 0.00063710 0.00000023 0.00000017 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 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 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 2.68290 1.86325 2.94190 2.94179 2.88720 2.10071 2.92441 2.09723 2.09238 2.92434 2.09240 2.09727 2.92392 2.09321 2.09786 2.92403 2.09781 2.09319 2.66995 2.67012 2.09790 2.09295 2.93266 2.67521 2.69876 2.94324 2.67558 2.70656 2.94776 2.94780 2.93521 2.95819 2.95811 2.93568 2.06682 2.06774 2.09176 2.09037 2.07991 2.09036 2.09174 2.07992 2.08939 2.08999 2.09000 2.08781 2.09032 2.08988 2.09026 2.08780 2.08989 2.08919 2.08780 2.08785 1.92445 1.91769 1.96248 1.86876 1.96165 1.86880 1.87921 1.95165 1.90367 1.91142 1.90605 1.92731 1.86139 1.95179 1.91128 1.90360 1.92736 1.90612 1.86134 1.94560 1.91963 1.90479 1.92542 1.90355 1.86281 1.94546 1.90488 1.91968 1.90347 1.92545 1.86287 2.11715 2.10622 2.05981 1.93718 1.90579 1.92474 1.90572 1.92479 1.86401 2.11555 2.13129 2.03634 2.10822 2.13128 2.04368 1.92097 1.92125 1.95512 1.91886 1.87323 1.87324 1.93358 1.93384 1.95374 1.93890 1.85006 1.85070 2.13794 2.06905 2.07619 2.14730 2.05825 2.07764 2.02373 2.11816 2.14130 1.91474 1.92974 1.94051 1.88627 1.89551 1.89589 1.92983 1.91462 1.94056 1.88628 1.89585 1.89552 1.89963 1.95594 1.95592 1.87705 1.87698 1.89507 1.91743 1.91996 2.00045 1.88993 1.85759 1.87456 1.92004 1.91755 2.00013 1.89006 1.87458 1.85758 1.90621 1.94992 1.95051 1.87993 1.87993 1.89472 -3.13910 0.00261 0.96474 -1.14523 3.10690 -3.11955 1.05368 -0.97739 -1.05901 3.11421 1.08315 -0.96485 -3.10706 1.14525 3.11896 0.97675 -1.05413 1.05887 -1.08334 -3.11422 -1.08425 2.05853 1.09065 -2.04976 -3.13860 0.00417 -0.97439 -3.11578 1.12933 1.13418 -1.00721 -3.04528 -3.10748 1.03432 -1.00376 0.97445 -1.12913 3.11583 3.10749 1.00390 -1.03432 -1.13418 3.04542 1.00720 0.96034 -1.14140 3.09873 3.09841 0.99666 -1.04639 -1.14411 3.03733 0.99428 -0.96030 1.14149 -3.09866 1.14411 -3.03728 -0.99425 -3.09836 -0.99657 1.04646 -3.14067 0.00071 -0.00022 3.14115 3.14082 -0.00057 0.00037 -3.14102 2.08241 -2.08298 -0.00019 -1.05872 1.05907 -3.14132 -3.14110 0.00028 0.00005 3.14144 -0.00097 3.14050 3.14106 -0.00065 -2.06098 2.06192 -0.00001 1.08011 -1.08018 3.14107 3.14078 -0.00059 -0.00033 3.14148 0.00115 -3.14032 -3.14093 0.00078 -3.14073 -1.06198 1.04547 1.02324 3.10199 -1.07375 -1.00887 1.06989 -3.10586 1.06286 -3.14158 -1.04462 -3.10127 -1.02253 1.07444 -1.06917 1.00957 3.10653 3.14119 -1.06819 1.06749 1.03074 3.10455 -1.04297 -1.03120 1.04261 -3.10490 1.07062 -3.13367 -1.01956 -3.05518 -0.97628 1.13782 -1.05245 1.02644 3.14055 3.13560 -1.06841 1.02163 0.97836 3.05754 -1.13561 -1.02397 1.05520 -3.13794 -3.14085 -1.06289 1.06402 -1.03075 1.04720 -3.10908 1.03153 3.10948 -1.04680 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00005 -0.00002 -0.00005 -0.00011 -0.00007 0.00000 -0.00002 -0.00002 -0.00006 -0.00002 0.00000 -0.00008 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00000 -0.00001 -0.00008 0.00013 -0.00005 -0.00011 0.00018 -0.00008 0.00006 0.00006 -0.00007 -0.00001 -0.00003 -0.00002 0.00010 0.00014 -0.00007 0.00008 -0.00008 -0.00020 -0.00001 0.00005 -0.00003 -0.00005 0.00008 -0.00003 -0.00011 -0.00001 0.00012 0.00002 0.00003 -0.00007 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00007 0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00003 0.00001 -0.00015 0.00005 -0.00011 -0.00004 -0.00012 0.00037 0.00001 -0.00011 0.00003 -0.00002 0.00023 -0.00014 -0.00004 -0.00005 -0.00006 0.00007 0.00007 0.00003 0.00055 0.00068 0.00012 0.00012 0.00008 0.00002 0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00011 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00003 -0.00001 -0.00001 0.00035 0.00047 0.00033 0.00044 0.00031 0.00043 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00006 -0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00002 0.00007 -0.00009 -0.00005 -0.00006 -0.00009 0.00006 0.00002 0.00028 0.00035 0.00032 0.00021 0.00027 0.00025 -0.00001 0.00003 0.00007 0.00011 0.00005 -0.00009 -0.00003 -0.00017 -0.00044 -0.00073 -0.00052 -0.00055 -0.00083 -0.00063 -0.00010 -0.00015 0.00000 -0.00005 0.00009 0.00024 -0.00001 0.00014 -0.00033 -0.00026 -0.00031 -0.00044 -0.00037 -0.00042 -0.00039 -0.00032 -0.00037 0.00004 0.00010 0.00008 0.00015 0.00021 0.00019 0.00009 0.00016 0.00014 0.00047 0.00048 0.00045 0.00045 0.00046 0.00043 0.00049 0.00051 0.00047 0.00112 0.00102 0.00146 0.00144 0.00133 0.00178 0.00120 0.00110 0.00154 -0.00052 -0.00060 -0.00085 -0.00081 -0.00090 -0.00114 -0.00065 -0.00074 -0.00098 0.00023 0.00026 0.00021 0.00027 0.00029 0.00025 0.00023 0.00026 0.00021 2.68293 1.86326 2.94182 2.94173 2.88709 2.10072 2.92432 2.09723 2.09240 2.92426 2.09241 2.09727 2.92387 2.09322 2.09786 2.92398 2.09782 2.09320 2.66995 2.67004 2.09789 2.09296 2.93249 2.67522 2.69865 2.94286 2.67546 2.70655 2.94771 2.94774 2.93504 2.95818 2.95809 2.93550 2.06688 2.06776 2.09173 2.09035 2.07992 2.09034 2.09171 2.07993 2.08937 2.08998 2.08999 2.08788 2.09026 2.08981 2.09020 2.08787 2.08985 2.08916 2.08778 2.08784 1.92429 1.91772 1.96250 1.86879 1.96154 1.86884 1.87920 1.95157 1.90373 1.91142 1.90607 1.92732 1.86139 1.95172 1.91128 1.90362 1.92737 1.90616 1.86133 1.94560 1.91959 1.90483 1.92542 1.90357 1.86280 1.94546 1.90491 1.91964 1.90348 1.92546 1.86286 2.11710 2.10621 2.05988 1.93718 1.90580 1.92474 1.90572 1.92478 1.86400 2.11547 2.13142 2.03629 2.10811 2.13146 2.04361 1.92104 1.92132 1.95506 1.91885 1.87320 1.87321 1.93369 1.93399 1.95367 1.93898 1.84999 1.85050 2.13793 2.06910 2.07616 2.14724 2.05833 2.07761 2.02362 2.11815 2.14142 1.91476 1.92977 1.94044 1.88630 1.89552 1.89587 1.92985 1.91464 1.94048 1.88631 1.89584 1.89553 1.89962 1.95590 1.95589 1.87709 1.87701 1.89509 1.91728 1.92001 2.00034 1.88989 1.85747 1.87493 1.92005 1.91744 2.00016 1.89004 1.87482 1.85744 1.90617 1.94987 1.95045 1.88000 1.88000 1.89475 -3.13855 0.00329 0.96486 -1.14511 3.10698 -3.11952 1.05369 -0.97741 -1.05897 3.11424 1.08314 -0.96496 -3.10715 1.14515 3.11888 0.97669 -1.05419 1.05884 -1.08335 -3.11423 -1.08389 2.05899 1.09098 -2.04931 -3.13829 0.00460 -0.97445 -3.11582 1.12932 1.13416 -1.00720 -3.04526 -3.10749 1.03433 -1.00372 0.97447 -1.12916 3.11582 3.10747 1.00384 -1.03436 -1.13417 3.04539 1.00718 0.96037 -1.14140 3.09875 3.09839 0.99662 -1.04642 -1.14414 3.03728 0.99424 -0.96030 1.14151 -3.09865 1.14416 -3.03721 -0.99419 -3.09831 -0.99650 1.04652 -3.14065 0.00077 -0.00032 3.14110 3.14077 -0.00066 0.00043 -3.14100 2.08270 -2.08263 0.00014 -1.05851 1.05935 -3.14107 -3.14111 0.00032 0.00012 3.14154 -0.00093 3.14041 3.14103 -0.00082 -2.06142 2.06120 -0.00053 1.07955 -1.08101 3.14045 3.14068 -0.00074 -0.00033 3.14144 0.00124 -3.14008 -3.14094 0.00092 -3.14105 -1.06224 1.04516 1.02280 3.10162 -1.07417 -1.00925 1.06956 -3.10623 1.06290 -3.14148 -1.04454 -3.10112 -1.02231 1.07463 -1.06907 1.00973 3.10667 -3.14153 -1.06771 1.06794 1.03119 3.10501 -1.04253 -1.03071 1.04312 -3.10443 1.07174 -3.13265 -1.01810 -3.05374 -0.97495 1.13960 -1.05125 1.02754 -3.14110 3.13508 -1.06902 1.02078 0.97755 3.05664 -1.13675 -1.02462 1.05447 -3.13892 -3.14061 -1.06263 1.06423 -1.03049 1.04749 -3.10883 1.03175 3.10973 -1.04659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.003323 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.283919e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 53 3 4 7 22 5 23 24 6 25 26 8 27 28 8 29 30 13 14 31 32 11 14 15 12 13 15 16 17 18 19 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4197 0.986 1.5568 1.5567 1.5278 1.1116 1.5475 1.1098 1.1072 1.5475 1.1072 1.1098 1.5473 1.1077 1.1101 1.5473 1.1101 1.1077 1.4129 1.413 1.1102 1.1075 1.5519 1.4157 1.4281 1.5575 1.4159 1.4322 1.5599 1.5599 1.5532 1.5654 1.5654 1.5535 1.0937 1.0942 1.1069 1.1062 1.1006 1.1062 1.1069 1.1006 1.1057 1.106 1.106 1.1048 1.1062 1.1059 1.1061 1.1048 1.1059 1.1056 1.1048 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 15 3 3 3 4 4 7 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 8 8 27 4 4 4 8 8 29 2 2 13 5 5 5 6 6 31 11 11 14 12 12 13 9 9 9 16 16 17 10 10 10 19 19 20 7 7 10 7 7 9 1 1 9 11 11 11 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 12 12 12 44 44 45 12 12 12 47 47 48 12 12 12 50 50 51 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 21 21 21 53 4 7 22 7 22 22 5 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 13 14 14 6 31 32 31 32 32 14 15 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 33 33 9 34 34 9 10 10 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.2629 109.8755 112.4421 107.0718 112.394 107.0743 107.6707 111.8215 109.0721 109.516 109.2086 110.4267 106.6501 111.8293 109.5081 109.0685 110.4293 109.2125 106.6467 111.4748 109.9864 109.1366 110.3182 109.0654 106.7314 111.4668 109.1414 109.9893 109.0606 110.3204 106.7348 121.3039 120.6778 118.0183 110.9921 109.1937 110.2796 109.1894 110.2821 106.7999 121.2122 122.114 116.6737 120.7921 122.1134 117.0944 110.0637 110.0795 112.0203 109.9427 107.328 107.3285 110.7862 110.8011 111.9412 111.0907 106.0009 106.0371 122.4949 118.548 118.9571 123.0311 117.929 119.0399 115.9511 121.3614 122.6876 109.7063 110.5659 111.1831 108.0755 108.6046 108.6263 110.5708 109.6997 111.1856 108.0758 108.6241 108.6055 108.841 112.0671 112.0658 107.5469 107.5428 108.5797 109.8604 110.0057 114.6176 108.2849 106.4323 107.4042 110.0101 109.8675 114.5991 108.2923 107.4057 106.4314 109.2179 111.7223 111.7562 107.712 107.7122 108.5596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 53 53 4 4 4 7 7 7 22 22 22 3 3 3 7 7 7 22 22 22 3 3 4 4 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 14 14 2 2 13 13 14 14 14 15 15 15 11 11 15 15 11 11 14 14 13 13 13 15 15 15 12 12 15 15 12 12 13 13 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 10 10 10 20 20 20 21 21 21 10 10 10 19 19 19 21 21 21 10 10 10 19 19 19 20 20 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 13 13 13 13 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 21 21 21 21 21 21 21 21 9 10 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 13 14 13 14 13 14 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 10 33 10 33 9 34 9 34 16 17 18 16 17 18 7 34 7 34 1 10 1 10 19 20 21 19 20 21 7 33 7 33 1 9 1 9 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -179.8573 0.1493 55.2753 -65.6166 178.012 -178.7369 60.3712 -56.0002 -60.6768 178.4313 62.06 -55.2817 -178.0215 65.6177 178.7032 55.9634 -60.3974 60.6688 -62.071 -178.4318 -62.1227 117.9448 62.4899 -117.4426 -179.8288 0.2388 -55.8287 -178.5213 64.7057 64.984 -57.7086 -174.4816 -178.0455 59.2619 -57.5111 55.832 -64.6945 178.5239 178.0459 57.5194 -59.2622 -64.9838 174.4897 57.7082 55.0237 -65.3975 177.5442 177.5259 57.1046 -59.9536 -65.5525 174.0262 56.968 -55.0211 65.4027 -177.5401 65.5528 -174.0234 -56.9662 -177.5229 -57.0992 59.958 -179.947 0.0405 -0.0128 179.9747 179.9559 -0.0324 0.0213 -179.967 119.3135 -119.346 -0.0107 -60.66 60.6805 -179.9842 -179.972 0.0162 0.0029 179.9911 -0.0557 179.9375 179.9696 -0.0371 -118.0855 118.1394 -0.0007 61.8855 -61.8897 179.9702 179.9535 -0.0339 -0.0189 179.9937 0.0659 -179.9271 -179.9622 0.0449 -179.9505 -60.8468 59.9009 58.6273 177.7309 -61.5214 -57.8038 61.2999 -177.9524 60.8977 -179.9993 -59.8522 -177.6895 -58.5865 61.5606 -61.2588 57.8442 177.9913 -180.0231 -61.2027 61.1624 59.057 177.8774 -59.7575 -59.0833 59.7371 -177.8977 61.3422 -179.5459 -58.4167 -175.0488 -55.937 65.1922 -60.3009 58.8109 -180.0599 179.6564 -61.2156 58.5349 56.0561 175.184 -65.0654 -58.6693 60.4587 -179.7908 -179.9572 -60.8994 60.9637 -59.0579 59.9999 -178.137 59.1021 178.1599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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0.00036 -0.13043 0.28681 -0.02423 0.43930 -0.01186 0.01108 -0.03700 -0.01593 0.00002 0.02426 -0.00008 -0.04914 0.02721 -0.00001 -0.02103 0.00171 0.00875 0.00000 -0.05679 -0.01434 -0.02044 0.03410 0.02552 -0.02470 -0.02988 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.4904 -2.2188 -0.0190 2.2724 -130.3445 -122.0504 -133.6767 6.1291 0.0461 0.0795 -1.6540 6.6402 -4.9862 6.1291 0.0461 0.0795 1.5346 -14.5309 -0.8996 -12.9398 -15.4103 -0.3803 4.5577 -1.8601 -0.3172 -0.1051 -6386.4308 -3279.5084 -808.9473 81.8329 5.2975 56.7017 -9.6397 5.1122 -10.5910 -1558.8327 -1219.4982 -702.0569 -2.8978 1.7427 9.6706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:16,17,18,19,20,21,8,5,6,3,4,14,13,2,7,9,10,15,11,12,1/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCCCC3CC3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;;;s9;s10;s7s10;s7s9;s1s9s10;s11;s11;s11;s12;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3660736 0.2013925 0.1464937 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= 269 269 269 269 269 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 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= 18145 NPrTT= 89790 LenC2= 16150 LenP2D= 50028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.804647576916 -854.975608281388 -0.170960704472 -855.351371417182 -0.375763135793 -855.351070054257 0.000301362924 -855.368186334219 -0.017116279962 -855.369378801337 -0.001192467118 -855.369415612202 -0.000036810865 -855.369424348020 -0.000008735818 -855.369465708704 -0.000041360684 -855.369465945287 -0.000000236583 -855.369466227143 -0.000000281856 -855.369467123016 -0.000000895873 -855.369467156702 -0.000000033686 -855.369467157292 -0.000000000590 -855.369467157538 -0.000000000246 -855.369467157590 -0.000000000052 -855.369467157597 -0.000000000007 -855.369467158 17 8.515809435518e+02 -5.576697130550e+03 2.074845711913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92953767e-01 -8.72944032e-01 -7.48319432e-03 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 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 1 1 1 1 1 1 -0.028889874 -0.019250451 -0.000106876 -0.003307160 0.000268255 -0.000024477 0.001402858 0.003326980 0.004016841 0.001368791 0.003411560 -0.003924028 0.004235586 -0.002209791 0.006740431 0.004191905 -0.002078263 -0.006822449 0.008157871 0.010634833 0.000072739 0.006894491 0.000805313 0.000011092 -0.003240914 0.002360766 0.000046644 0.004842064 -0.003245075 -0.000029519 -0.000600178 0.003036839 -0.000004729 -0.001458648 -0.003699971 -0.000035149 0.005757799 -0.001924269 -0.000030811 0.004584884 0.001728256 0.000000154 0.007515390 0.006405433 0.000041097 -0.006557244 -0.005704598 -0.003219205 -0.006529619 -0.005738464 0.003137091 0.000382338 -0.001916200 -0.000011569 -0.000349748 -0.002007828 -0.003893761 -0.000390439 -0.002058689 0.003895005 0.000951161 0.001351434 0.000000743 -0.001031334 -0.005671955 -0.000040683 0.000242862 -0.001999495 -0.001478561 -0.001152490 0.000834508 0.000735576 -0.001160834 0.000847855 -0.000714982 0.000258826 -0.002037353 0.001435150 0.001062784 -0.000535290 0.001468994 -0.000628413 0.002007874 -0.001156645 -0.000620761 0.001974650 0.001195348 0.001056256 -0.000510967 -0.001481271 -0.001332711 -0.001991917 -0.000016928 0.001768482 0.000375513 0.000001425 0.000319697 -0.002446583 -0.000004579 0.000710060 0.001895434 0.000002670 -0.004768693 0.008173853 0.001006504 0.005470085 0.001971297 -0.006175429 -0.000340926 -0.000570854 0.000138937 0.005486644 0.001856722 0.006186232 -0.004791699 0.008192525 -0.000844815 -0.000355862 -0.000570078 -0.000130499 -0.006545218 0.002630782 0.000028051 0.004598446 0.000902603 0.006163618 0.004578907 0.000994462 -0.006168063 0.002970624 0.001915699 -0.004009108 -0.002468425 -0.007430006 0.001157385 -0.004382980 -0.000243910 -0.005062246 -0.002484928 -0.007415226 -0.001276424 0.002999775 0.001838635 0.004032268 -0.004349905 -0.000283909 0.005060014 -0.004904141 -0.005169657 -0.000033517 0.003525833 0.001258900 -0.005222745 0.003565027 0.001150212 0.005234794 0.003743699 0.014559606 0.000110264 0.028889874 0.004559561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.379253588341 -855.379412983502 -0.000159395162 -855.379410524982 0.000002458520 -855.379600659044 -0.000190134061 -855.379601674207 -0.000001015163 -855.379601620791 0.000000053416 -855.379601841700 -0.000000220909 -855.379601868792 -0.000000027092 -855.379601869954 -0.000000001162 -855.379601870131 -0.000000000177 -855.379601870142 -0.000000000011 -855.379601870140 0.000000000002 -855.379601870 12 8.506573727065e+02 -5.526297633480e+03 2.050191829219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.779241 -9.951662 -9.930838 -9.906913 -9.905721 -9.898614 -9.893851 -9.892883 -9.892723 -9.891797 -9.888013 -9.887918 -9.885164 -9.883627 -9.883594 -9.883500 -9.882254 -9.882236 -9.871195 -9.861461 -9.861445 -0.958080 -0.775311 -0.749479 -0.742618 -0.717413 -0.680244 -0.658379 -0.652337 -0.634578 -0.626287 -0.621460 -0.600852 -0.595400 -0.555045 -0.552622 -0.536517 -0.523562 -0.502234 -0.485266 -0.468240 -0.461640 -0.428857 -0.419743 -0.409778 -0.399292 -0.394188 -0.387871 -0.383000 -0.379500 -0.373808 -0.373762 -0.365210 -0.358424 -0.355630 -0.340640 -0.337670 -0.332474 -0.326274 -0.325895 -0.323537 -0.322141 -0.315167 -0.311570 -0.309279 -0.301810 -0.295484 -0.294610 -0.290705 -0.290343 -0.280688 -0.275605 -0.270179 -0.268749 -0.264151 -0.254025 -0.247716 -0.247097 -0.205844 -0.177516 -0.022715 -0.014785 0.038662 0.078712 0.092741 0.093498 0.098243 0.101994 0.106937 0.108200 0.111186 0.115450 0.121813 0.123475 0.126539 0.127833 0.128853 0.134161 0.136606 0.146148 0.146631 0.150756 0.157746 0.159656 0.167929 0.168266 0.168817 0.176016 0.177934 0.178672 0.188528 0.189942 0.192048 0.192262 0.199669 0.200433 0.202252 0.202757 0.210763 0.215528 0.218902 0.222526 0.226134 0.226448 0.228576 0.229604 0.237686 0.238948 0.243964 0.251062 0.259285 0.260412 0.273474 0.281837 0.284674 0.284795 0.293819 0.296896 0.305160 0.305400 0.306559 0.307096 0.315562 0.318555 0.333246 0.344410 0.345267 0.348237 0.356094 0.359635 0.364507 0.369554 0.372933 0.376155 0.387733 0.389498 0.391273 0.395017 0.399687 0.405160 0.406209 0.425230 0.429638 0.434992 0.440767 0.444839 0.452732 0.457656 0.467889 0.475386 0.482153 0.482336 0.497604 0.501673 0.516322 0.519539 0.523730 0.543382 0.557963 0.565070 0.573027 0.593322 0.604265 0.613739 0.616217 0.638117 0.646148 0.649066 0.667092 0.676054 0.692717 0.711229 0.726475 0.734175 0.762862 0.787914 0.798695 0.830229 0.844413 0.856121 0.888434 0.907945 0.930441 0.947027 0.956547 0.966254 0.978941 0.980973 0.988519 0.995934 1.011259 1.013936 1.028435 1.054418 1.057714 1.069884 1.084826 1.086042 1.101030 1.103567 1.115684 1.118966 1.124943 1.128963 1.135837 1.143994 1.149734 1.167306 1.171075 1.172950 1.179485 1.185892 1.195201 1.206942 1.209311 1.222425 1.223291 1.244344 1.253065 1.266754 1.278029 1.287902 1.289085 1.308318 1.336109 1.386146 1.395401 1.416772 1.449287 1.489715 1.526221 1.562530 1.787070 22.364115 22.518754 22.570852 22.590502 22.607149 22.613619 22.623873 22.642729 22.651314 22.657207 22.667736 22.671765 22.680199 22.692902 22.706152 22.722227 22.742330 22.764874 22.786461 22.856744 41.560838 29.116012 15.954820 15.960859 15.960692 15.954235 15.954138 15.957371 15.956425 15.956465 15.953434 15.955747 15.952290 15.952509 15.959514 15.958043 15.957730 15.957415 15.957899 15.956073 15.956166 15.956536 2.556249 1.476438 1.336598 1.344197 1.381075 1.500775 1.398490 1.567616 1.621457 1.330366 1.338556 1.343447 1.331562 1.565140 1.459905 1.362635 1.408263 1.513132 1.190939 1.408297 1.433089 1.175665 1.146659 1.022840 0.960102 1.068585 1.051873 1.127229 0.957513 1.101776 0.969709 1.058766 1.201245 1.265507 1.089258 1.101812 1.203750 1.207996 1.047454 1.299518 1.147904 1.769356 1.179451 1.212260 1.130837 1.328540 1.223415 1.267323 1.115314 1.340804 1.406722 1.290609 1.313467 1.174090 1.555515 1.372225 1.480609 1.216278 1.634109 1.464728 1.641141 1.534783 1.196904 1.069551 1.460691 1.107588 1.120016 1.055894 0.965702 1.169572 1.089613 1.183379 1.327989 1.272589 1.126926 1.069435 1.070635 1.046611 1.195366 1.068942 1.221253 0.991217 1.098006 1.000184 1.241876 1.189797 1.328130 1.128158 1.168612 0.920881 1.382557 1.407512 1.478710 1.247118 1.524776 1.284787 1.144991 1.403111 1.273998 1.139073 1.311643 1.254502 1.383233 1.295211 1.536327 1.400165 1.079694 1.692497 1.380259 1.501285 1.578552 1.436749 1.427258 1.596979 1.108807 1.200694 1.279060 1.577825 1.630740 1.293897 1.424393 1.360138 1.433060 1.561776 1.157358 1.884753 1.678461 2.042794 1.960442 1.799436 1.803486 1.658711 1.805237 1.424906 2.138025 1.858555 1.056775 1.842586 0.965696 2.298115 2.425144 2.353459 2.018826 2.190504 2.238149 2.513067 2.052483 2.656379 2.218881 2.351605 2.381139 2.124799 1.981133 2.293933 2.360446 2.059480 1.928833 2.069660 1.852681 1.677747 1.884659 2.928195 2.423380 1.826234 2.852400 2.336360 1.693712 2.242790 1.867411 1.772291 2.311728 1.835362 1.588561 2.059495 2.454324 2.596644 2.601903 2.850274 2.673692 2.973900 2.941107 2.756096 2.926796 3.147269 3.136146 2.965247 3.168389 2.900017 3.030317 2.956285 3.141898 2.773421 2.686194 2.777866 2.829203 2.647867 2.806836 2.765458 2.628888 2.724385 2.561615 2.885198 2.607207 2.775186 2.899610 2.612145 2.742668 2.639467 2.716781 2.700515 2.603201 2.826491 2.827949 2.638644 2.794728 2.692048 2.949582 2.601840 2.851770 2.974161 2.923445 2.590272 2.840336 3.000454 3.152818 2.971051 3.223952 2.855955 3.073927 3.113062 3.077943 5.118325 57.411440 57.420584 57.404302 57.403925 57.412441 57.404184 57.397594 57.399425 57.403803 57.398223 57.401537 57.408662 57.365803 57.388082 57.391962 57.391742 57.391972 57.401817 57.402254 57.389841 105.844163 8.506573727065D+02 PT5938.400S 2017-12-10T05:43:29.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13224 0.85945 0.93990 0.90707 1.06160 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85944 0.94263 0.91141 1.05178 1.10017 1.30942 0.32065 0.26900 0.53479 1.17430 0.81396 0.71758 0.65469 0.86263 0.90486 0.85793 0.02569 0.21123 0.03373 1.17432 0.81419 0.72287 0.63786 0.86535 0.90154 0.88323 0.07903 0.19844 0.16684 1.17432 0.81419 0.72290 0.63771 0.86558 0.90244 0.88207 0.07963 0.20026 0.16445 1.17430 0.81424 0.72249 0.62833 0.86290 0.90382 0.88516 0.08352 0.19027 0.13434 1.17430 0.81424 0.72250 0.62834 0.86272 0.90312 0.88604 0.08289 0.18919 0.13601 1.17435 0.81381 0.74876 0.41508 0.90662 0.91700 0.77199 -0.16280 -0.42325 0.19860 1.17431 0.81428 0.72353 0.62268 0.89734 0.89928 0.85397 0.15462 0.18517 0.05789 1.17438 0.81379 0.74808 0.45404 0.91931 0.88873 0.77683 -0.14952 -0.21480 0.23200 1.17434 0.81381 0.74045 0.44913 0.91327 0.87988 0.79987 -0.24422 -0.17308 0.24532 1.17440 0.81394 0.72337 0.53274 0.85415 0.84347 0.85924 0.02455 0.01967 0.00382 1.17440 0.81394 0.71754 0.55687 0.85913 0.85004 0.84558 0.03814 0.07205 0.00154 1.17432 0.81377 0.74297 0.61589 0.91953 0.93662 0.77656 0.22389 0.15440 0.27157 1.17435 0.81380 0.74450 0.63537 0.91774 0.93836 0.76962 0.22459 0.23595 0.27715 1.17443 0.81363 0.75843 0.46999 0.74184 0.95535 0.83118 0.05283 0.12501 0.20624 1.17427 0.81425 0.72394 0.71122 0.89581 0.93499 0.86938 0.20852 0.23671 0.16360 1.17427 0.81425 0.72394 0.71122 0.89588 0.93503 0.86927 0.20862 0.23648 0.16374 1.17427 0.81420 0.72458 0.71503 0.91064 0.87324 0.91483 0.21476 0.18219 0.22943 1.17428 0.81425 0.72352 0.70974 0.90188 0.91415 0.88061 0.21363 0.20542 0.16175 1.17428 0.81425 0.72355 0.70980 0.90177 0.91357 0.88130 0.21348 0.20487 0.16227 1.17427 0.81418 0.72415 0.72203 0.88778 0.89148 0.92136 0.16733 0.21848 0.23292 0.51748 0.27818 0.51472 0.29279 0.51491 0.27022 0.51491 0.27020 0.51469 0.29264 0.51501 0.28698 0.51353 0.29510 0.51354 0.29511 0.51501 0.28695 0.51339 0.30035 0.51532 0.28663 0.52025 0.22599 0.51971 0.21638 0.51174 0.28896 0.51132 0.27998 0.50925 0.22715 0.51132 0.27999 0.51174 0.28896 0.50924 0.22714 0.51166 0.26957 0.51226 0.27237 0.51226 0.27238 0.50946 0.25648 0.51063 0.27497 0.51574 0.27885 0.51063 0.27482 0.50945 0.25632 0.51588 0.27916 0.51160 0.26900 0.51178 0.26615 0.51177 0.26620 0.48456 0.18096 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 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 H H H H H H -0.431578 -0.256594 -0.443658 -0.443542 -0.399376 -0.399355 0.639837 -0.383062 0.357168 0.401221 0.150653 0.070762 -0.629527 -0.731427 -0.128917 -0.732684 -0.732684 -0.753176 -0.699228 -0.699132 -0.753989 0.204339 0.192492 0.214873 0.214886 0.192664 0.198009 0.191363 0.191345 0.198036 0.186256 0.198047 0.253761 0.263911 0.199305 0.208703 0.263603 0.208690 0.199295 0.263629 0.218762 0.215369 0.215353 0.234062 0.214397 0.205419 0.214544 0.234234 0.204966 0.219401 0.222068 0.222032 0.334474 0.00000 2.71616987e-01 -8.13231673e-01 -6.16872564e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6904 -2.0670 -0.0157 2.1793 -130.6552 -121.6480 -134.0258 5.8732 0.0310 0.0705 -1.8788 7.1283 -5.2495 5.8732 0.0310 0.0705 10.6049 -13.8428 -1.0248 -15.1801 -14.3587 -0.3796 6.1750 -1.2933 -0.3305 -0.0742 -6557.0647 -3432.3921 -821.8035 76.4875 5.4307 52.9856 -9.3811 5.2235 -10.3174 -1605.9517 -1249.0427 -731.4356 -2.9185 1.7975 7.8510 0 -855.3796019 3.365E-9 2.156E-5 -1.3968763,5.299729,-3.9028527,4.3666116,0.0230518,0.0523811 C01 [X(C20H32O1)] 0.271617 -0.8132317 -0.0061687 @ -0.000003621 0.000040122 -0.000041438 0.000023125 -0.000006025 0.000013646 0.000006784 -0.000004962 -0.000018725 0.000007293 -0.000005090 0.000005731 -0.000020038 0.000006425 -0.000034130 -0.000023384 0.000006818 0.000029725 -0.000017605 0.000018189 -0.000003954 -0.000027203 0.000011249 0.000001278 -0.000068360 -0.000019871 -0.000000014 -0.000020938 -0.000084931 -0.000002011 0.000021496 0.000002158 0.000006033 0.000065940 0.000080590 -0.000013462 -0.000050672 -0.000009085 -0.000003866 0.000025570 -0.000010233 -0.000007329 0.000066480 0.000016207 0.000015924 0.000011422 0.000024580 0.000010994 0.000007915 0.000031889 -0.000008937 -0.000017694 -0.000041036 -0.000004951 -0.000070000 -0.000047795 0.000019349 -0.000022289 -0.000066603 -0.000027609 -0.000033698 0.000036566 0.000010313 -0.000009760 0.000009178 0.000002252 0.000002204 0.000005304 0.000003144 -0.000004199 0.000007161 0.000006226 -0.000006074 0.000005812 -0.000006299 -0.000001701 0.000003395 -0.000001054 -0.000002216 0.000003751 0.000003042 0.000000565 0.000008668 0.000002008 0.000000478 0.000007055 -0.000003757 -0.000002878 0.000002504 -0.000004092 0.000002969 0.000007166 -0.000000407 0.000004475 0.000010328 -0.000000608 0.000013627 -0.000034905 0.000003742 -0.000010624 0.000017708 0.000002515 -0.000000348 -0.000015801 0.000000395 -0.000007822 -0.000007507 0.000001746 -0.000000491 -0.000017328 0.000003036 -0.000006897 -0.000005737 -0.000003027 0.000001354 -0.000011824 -0.000001190 0.000000715 -0.000009809 -0.000002600 -0.000007162 -0.000012114 0.000000079 -0.000002344 -0.000011569 -0.000003742 -0.000008384 -0.000005762 0.000001158 0.000023225 -0.000000746 -0.000016651 0.000030845 0.000005069 0.000000206 0.000041768 0.000023034 0.000014906 0.000022162 0.000013153 0.000000121 0.000017636 0.000006023 0.000021582 0.000027486 -0.000010983 0.000021730 -0.000001754 0.000012477 -0.000000039 0.000001534 0.000008627 0.000003796 0.000003815 0.000015397 0.000000530 0.000017270 -0.000006888 0.000004687 256.21339999999987 AuxInfo=1/0/N:16,17,18,19,20,21,8,5,6,3,4,14,13,2,7,9,10,15,11,12,1/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCCCC3CC3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;;;s9;s10;s7s10;s7s9;s1s9s10;s11;s11;s11;s12;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225280 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,8,5,6,3,4,14,13,2,7,9,10,15,11,12,1/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCCCC3CC3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;;;s9;s10;s7s10;s7s9;s1s9s10;s11;s11;s11;s12;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20704.inp" -scrdir="/scratch/" chk=000225280-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225280 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 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000101 0.000024 0.012788 0.003922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.631748e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.0688264279 274 632 274 80 80 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 C20H32O 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 0 256.21339999999987 AuxInfo=1/0/N:16,17,18,19,20,21,8,5,6,3,4,14,13,2,7,9,10,15,11,12,1/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCCCC3CC3C3CCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;;;s9;s10;s7s10;s7s9;s1s9s10;s11;s11;s11;s12;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3660736 0.2013925 0.1464937 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= 18145 NPrTT= 89790 LenC2= 16150 LenP2D= 50028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.842471111256 -855.001828632808 -0.159357521552 -855.359611752138 -0.357783119330 -855.360690393179 -0.001078641041 -855.378096124805 -0.017405731626 -855.379350744443 -0.001254619639 -855.379397463408 -0.000046718964 -855.379407225827 -0.000009762419 -855.379600300141 -0.000193074314 -855.379606605223 -0.000006305082 -855.379603434187 0.000003171036 -855.379608010745 -0.000004576557 -855.379608106423 -0.000000095679 -855.379608107308 -0.000000000885 -855.379608107596 -0.000000000287 -855.379608107619 -0.000000000024 -855.379608107622 -0.000000000002 -855.379608108 17 8.506573415961e+02 -5.526297586282e+03 2.050191810150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247636 IEndB= 247636 NGot= 402653184 MDV= 402497539 LenX= 402497539 LenY= 402422022 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= 402652376 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= 780000000 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= 1.55D-14 1.00D-09 XBig12= 3.45D+02 1.03D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.11D+02 2.43D+00. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.78D-01 4.26D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.76D-05 8.60D-04. 68 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.17D-09 5.29D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.45D-13 1.23D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 8.99D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 709 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.639 1.307 233.793 -0.019 -0.020 168.056 422.935 -1.445 401.122 -0.079 0.012 273.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9394.200S 2017-12-10T06:26:46.000+01:00 -18.77924 -9.95166 -9.93084 -9.90691 -9.90572 -9.89862 -9.89385 -9.89288 -9.89272 -9.89180 -9.88801 -9.88792 -9.88517 -9.88363 -9.88359 -9.88350 -9.88225 -9.88224 -9.87120 -9.86146 -9.86144 -0.95808 -0.77531 -0.74948 -0.74262 -0.71741 -0.68024 -0.65838 -0.65234 -0.63458 -0.62629 -0.62146 -0.60085 -0.59540 -0.55505 -0.55262 -0.53652 -0.52356 -0.50223 -0.48527 -0.46824 -0.46164 -0.42886 -0.41974 -0.40978 -0.39929 -0.39419 -0.38787 -0.38300 -0.37950 -0.37381 -0.37376 -0.36521 -0.35842 -0.35563 -0.34064 -0.33767 -0.33247 -0.32627 -0.32590 -0.32354 -0.32214 -0.31517 -0.31157 -0.30928 -0.30181 -0.29548 -0.29461 -0.29070 -0.29034 -0.28069 -0.27561 -0.27018 -0.26875 -0.26415 -0.25403 -0.24772 -0.24710 -0.20584 -0.17752 -0.02272 -0.01478 0.03866 0.07871 0.09274 0.09350 0.09824 0.10199 0.10694 0.10820 0.11119 0.11545 0.12181 0.12348 0.12654 0.12783 0.12885 0.13416 0.13661 0.14615 0.14663 0.15076 0.15775 0.15966 0.16793 0.16827 0.16882 0.17602 0.17793 0.17867 0.18853 0.18994 0.19205 0.19226 0.19967 0.20043 0.20225 0.20276 0.21076 0.21553 0.21890 0.22253 0.22613 0.22645 0.22858 0.22960 0.23769 0.23895 0.24396 0.25106 0.25928 0.26041 0.27347 0.28184 0.28467 0.28479 0.29382 0.29690 0.30516 0.30540 0.30656 0.30709 0.31556 0.31855 0.33324 0.34441 0.34527 0.34824 0.35609 0.35963 0.36450 0.36955 0.37293 0.37616 0.38773 0.38950 0.39127 0.39502 0.39969 0.40516 0.40621 0.42523 0.42964 0.43499 0.44077 0.44484 0.45273 0.45765 0.46789 0.47538 0.48215 0.48233 0.49760 0.50167 0.51632 0.51954 0.52373 0.54338 0.55796 0.56507 0.57303 0.59332 0.60426 0.61374 0.61622 0.63812 0.64615 0.64907 0.66709 0.67605 0.69272 0.71123 0.72647 0.73417 0.76286 0.78792 0.79869 0.83023 0.84441 0.85612 0.88843 0.90794 0.93044 0.94703 0.95655 0.96625 0.97894 0.98097 0.98852 0.99593 1.01126 1.01393 1.02843 1.05442 1.05771 1.06988 1.08483 1.08604 1.10103 1.10357 1.11568 1.11897 1.12494 1.12896 1.13584 1.14399 1.14973 1.16731 1.17107 1.17295 1.17949 1.18589 1.19520 1.20694 1.20931 1.22242 1.22329 1.24435 1.25307 1.26675 1.27803 1.28790 1.28908 1.30832 1.33611 1.38615 1.39540 1.41677 1.44929 1.48971 1.52622 1.56253 1.78707 22.36411 22.51875 22.57085 22.59050 22.60715 22.61362 22.62387 22.64273 22.65131 22.65721 22.66774 22.67176 22.68020 22.69290 22.70615 22.72223 22.74233 22.76487 22.78646 22.85674 41.56084 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 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 H H H H H H -0.431576 -0.256587 -0.443661 -0.443540 -0.399375 -0.399352 0.639827 -0.383069 0.357146 0.401208 0.150660 0.070790 -0.629532 -0.731442 -0.128888 -0.732671 -0.732701 -0.753187 -0.699224 -0.699134 -0.753993 0.204340 0.192494 0.214875 0.214884 0.192663 0.198008 0.191362 0.191346 0.198037 0.186258 0.198048 0.253761 0.263915 0.199301 0.208703 0.263604 0.208692 0.199300 0.263631 0.218764 0.215371 0.215357 0.234057 0.214391 0.205418 0.214545 0.234237 0.204965 0.219399 0.222064 0.222036 0.334473 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 O C C C C C C C C C C C C C C C C C C C C -0.097103 -0.052248 -0.036291 -0.035993 -0.010005 -0.009969 0.639827 0.001237 0.357146 0.401208 0.150660 0.070790 -0.375771 -0.467527 -0.128888 -0.061063 -0.061078 -0.103695 -0.045357 -0.045387 -0.090495 0.00000 2.74176962e-01 8.12382714e-01 -3.59769082e-04 2.60638869e+02 1.30687081e+00 2.33792631e+02 -1.93913804e-02 -2.00860121e-02 1.68055768e+02 -9.3355 -0.0007 -0.0003 0.0007 8.1956 10.4455 20.5269 42.0219 56.0940 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 19.5129 41.5266 55.9154 63.2839 70.5146 106.9244 143.2940 144.1972 160.7437 163.9581 194.2166 209.2504 221.1704 222.5409 229.8079 247.3581 263.7228 270.8441 289.5598 308.4055 310.8098 311.0549 333.3001 336.3776 344.4152 357.8493 378.6183 387.2484 395.7665 403.9577 428.5886 433.5423 448.4189 450.3576 479.2112 518.8846 526.8613 598.9790 624.8266 628.0818 643.1211 744.3160 758.4662 781.4452 786.0038 794.1200 811.2567 846.2494 875.0636 879.4731 890.4027 898.7859 908.1520 914.1481 921.9794 929.6158 930.6047 932.2045 944.5389 947.4870 948.1702 1004.8352 1021.9245 1024.8114 1027.5487 1034.7239 1047.6353 1049.4508 1067.7211 1101.4053 1110.2936 1129.0311 1145.4727 1180.5463 1193.2293 1196.6508 1200.8361 1204.4953 1210.2836 1225.8501 1233.9627 1251.8205 1255.4481 1258.7001 1276.2769 1297.2017 1302.2504 1307.0481 1326.9998 1333.0199 1338.8219 1342.8971 1352.8159 1369.2361 1369.6458 1372.9701 1375.3032 1389.3778 1397.8656 1411.1121 1430.0267 1441.5524 1457.0682 1458.8059 1459.1875 1460.9859 1462.0753 1467.0837 1468.5632 1474.0568 1476.3669 1476.6499 1478.0607 1478.5831 1489.5137 1489.7876 1491.2969 1504.4171 1506.5599 1594.5885 1608.7098 2946.6751 2962.5037 2962.9696 2963.1630 2963.9260 2968.7726 2969.1099 2973.4181 2974.5278 2975.5576 2977.8176 2980.6457 3021.3864 3023.9240 3029.0382 3030.9469 3041.3616 3058.5417 3060.8233 3061.4996 3064.6601 3067.9451 3070.7864 3072.8781 3075.0739 3081.5341 3082.6440 3110.7733 3113.9026 3149.5647 3155.3550 3613.3307 3.0673 2.8973 3.1410 3.4393 2.7554 3.4563 1.7971 3.1473 2.6078 1.3449 1.2763 1.4961 2.9430 1.7204 2.0289 1.2862 1.6891 1.4459 3.6371 2.2278 2.5362 2.4687 1.0772 3.7138 1.1230 2.1936 2.3240 2.6673 2.6401 2.2645 3.0277 2.7555 3.6969 3.1997 1.6901 2.5739 2.7236 3.4687 4.6319 4.3438 3.8736 4.5501 3.1023 1.5004 3.8139 3.4236 3.0713 1.9603 2.1046 1.7285 2.1611 1.4379 1.6888 1.5196 1.7673 1.7002 1.7104 1.6705 3.0687 1.1963 1.2141 2.1521 1.4824 1.4955 1.3748 1.3750 1.7746 1.2500 1.3251 2.8766 2.4407 2.1488 1.6845 1.4874 2.5052 2.8495 2.3802 2.9693 3.1428 1.7806 1.4136 2.3716 1.2873 1.3324 1.5736 1.4653 1.2557 3.2339 1.3347 1.3755 1.4931 1.5726 1.5894 2.4304 1.1844 1.4350 1.3097 1.1639 1.2410 1.2074 2.6886 2.3214 1.0486 1.0842 1.0559 1.0923 1.0900 1.0684 1.0875 1.0717 1.0970 1.0495 1.0510 1.0606 1.0587 1.1466 1.0515 1.0658 1.0621 6.5705 5.6226 1.0810 1.0605 1.0641 1.0596 1.0652 1.0384 1.0612 1.0368 1.0355 1.0349 1.0375 1.0361 1.0972 1.0951 1.0998 1.1029 1.1033 1.1001 1.0988 1.0992 1.0985 1.0999 1.0983 1.0987 1.1006 1.0992 1.0996 1.0978 1.0971 1.0896 1.0889 1.0645 0.0007 0.0029 0.0058 0.0081 0.0081 0.0233 0.0217 0.0386 0.0397 0.0213 0.0284 0.0386 0.0848 0.0502 0.0631 0.0464 0.0692 0.0625 0.1797 0.1248 0.1443 0.1407 0.0705 0.2476 0.0785 0.1655 0.1963 0.2357 0.2436 0.2177 0.3277 0.3052 0.4380 0.3824 0.2287 0.4083 0.4454 0.7332 1.0654 1.0096 0.9440 1.4852 1.0515 0.5398 1.3883 1.2720 1.1909 0.8271 0.9495 0.7877 1.0095 0.6844 0.8206 0.7482 0.8851 0.8657 0.8727 0.8553 1.6130 0.6327 0.6431 1.2803 0.9121 0.9254 0.8553 0.8674 1.1476 0.8111 0.8900 2.0560 1.7727 1.6139 1.3023 1.2214 2.1015 2.4041 2.0223 2.5382 2.7123 1.5765 1.2682 2.1897 1.1955 1.2438 1.5102 1.4528 1.2546 3.2550 1.3847 1.4401 1.5769 1.6709 1.7138 2.6846 1.3091 1.5938 1.4596 1.3238 1.4288 1.4165 3.2394 2.8423 1.3116 1.3594 1.3246 1.3737 1.3729 1.3549 1.3818 1.3720 1.4088 1.3483 1.3528 1.3662 1.3840 1.4993 1.3778 1.4213 1.4203 9.8434 8.5732 5.5302 5.4838 5.5043 5.4814 5.5136 5.3923 5.5117 5.4008 5.3983 5.3988 5.4204 5.4234 5.9011 5.8999 5.9454 5.9696 6.0127 6.0631 6.0653 6.0702 6.0788 6.0993 6.1019 6.1125 6.1317 6.1497 6.1563 6.2589 6.2676 6.3683 6.3874 8.1887 0.1206 0.9451 0.1132 0.0661 0.2401 0.3527 22.5062 0.2206 0.3985 2.1948 0.4814 3.9981 0.1757 1.2211 10.7691 0.0872 0.0819 54.9448 0.6588 0.5548 9.2954 0.6500 0.2017 3.0358 1.1659 13.2158 0.0822 0.0157 1.5996 7.3576 0.0018 0.2150 4.5525 3.1370 0.3144 0.4326 0.3316 2.2969 0.0151 15.2392 2.8264 0.0463 4.1879 1.2091 4.0610 10.1716 0.8951 8.3270 7.1258 24.0813 10.3905 0.0028 1.2410 0.5326 0.3275 1.3832 4.8174 9.5912 11.4785 1.2787 0.2968 3.7930 2.6719 0.8087 0.4733 0.7353 1.3604 0.1650 0.0032 66.7547 0.0007 32.6910 49.5007 0.6295 8.9243 9.3776 4.2314 7.2100 50.6920 10.7648 1.4012 62.6522 1.6710 5.8715 8.9263 10.2195 0.2088 3.8579 0.0053 0.1295 0.5245 5.3382 4.2000 1.3513 24.8522 10.6702 30.3526 18.9934 29.2173 25.6964 79.9132 25.5021 0.0664 1.4358 0.1848 9.5206 9.1000 7.1430 16.0004 2.6565 3.1519 2.4946 2.8333 1.2139 5.8635 6.8961 11.2651 26.6920 12.6999 1.2515 4.3615 6.2041 33.7621 36.4127 12.4313 59.7760 5.8817 55.0956 38.7465 32.2345 34.9913 68.2478 23.6974 90.7533 87.2925 2.3692 4.6848 127.3903 7.1522 0.0202 13.5212 56.6682 48.2276 118.7988 33.9957 1.4178 81.5325 41.6869 0.3429 21.2259 9.8480 13.9246 54.1672 8 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 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.09 0.06 0.15 0.01 -0.06 -0.15 0.01 0.06 0.15 0.03 -0.06 -0.15 0.03 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.01 0.06 -0.01 0.07 -0.06 0.01 0.07 0.00 0.00 -0.01 0.05 0.03 -0.01 -0.05 -0.03 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.21 0.06 0.15 0.13 0.10 0.25 -0.06 -0.10 -0.25 -0.06 -0.06 -0.15 0.13 0.10 0.25 0.10 0.06 0.15 -0.09 -0.06 -0.15 -0.09 -0.10 -0.25 0.10 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.07 0.06 -0.01 0.11 0.11 -0.01 0.04 0.06 -0.01 0.10 -0.11 0.01 0.04 -0.06 0.01 0.11 -0.06 0.01 0.10 0.00 0.00 0.01 -0.04 0.01 -0.04 0.04 -0.01 -0.04 0.08 0.03 -0.03 0.07 0.03 -0.01 0.04 0.04 0.03 -0.07 -0.03 -0.01 -0.08 -0.02 -0.03 -0.04 -0.05 0.03 0.00 0.00 -0.12 0.03 0.03 -0.12 -0.03 -0.03 -0.12 0.00 0.00 0.12 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