Gaussian 09 GINC-KIMIK2030 CBGUSER 000216074 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18109.inp" -scrdir="/scratch/" chk=000216074.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 000216074 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21 22 22 22 23 23 23 15 43 17 23 4 7 12 5 6 24 8 10 11 25 26 9 27 28 9 14 29 30 13 15 13 18 16 31 32 19 17 33 17 22 34 35 20 36 21 37 21 38 39 40 41 42 44 45 46 1.3762 0.9991 1.3855 1.4475 1.5049 1.4981 1.503 1.5203 1.5473 1.127 1.3957 1.424 1.5007 1.1082 1.1123 1.5345 1.1133 1.1116 1.5012 1.411 1.1141 1.1068 1.4751 1.4005 1.4174 1.3976 1.5399 1.115 1.1113 1.4016 1.3845 1.085 1.4242 1.5258 1.1093 1.1073 1.3993 1.0876 1.3989 1.094 1.3957 1.0882 1.0879 1.1003 1.0943 1.0947 1.0941 1.0975 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 25 3 3 3 9 9 27 5 5 9 7 7 7 8 8 29 5 5 13 6 6 13 3 3 3 16 16 31 10 10 11 8 8 17 1 1 10 12 12 12 22 22 34 2 2 14 11 11 20 13 13 21 18 18 21 19 19 20 16 16 16 40 40 41 2 2 2 44 44 45 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 43 23 7 12 12 5 6 24 6 24 24 8 10 10 11 25 26 25 26 26 9 27 28 27 28 28 9 14 14 8 29 30 29 30 30 13 15 15 13 18 18 16 31 32 31 32 32 11 19 19 17 33 33 10 17 17 22 34 35 34 35 35 14 15 15 20 36 36 21 37 37 21 38 38 20 39 39 40 41 42 41 42 42 44 45 46 45 46 46 110.5696 117.1177 110.7011 110.9328 110.5316 112.8351 108.8287 111.1553 108.2475 106.8692 108.7915 121.9243 116.9019 121.1716 109.2618 110.397 109.643 111.9731 110.2104 105.2874 108.7949 108.1727 113.0311 109.6045 110.1071 107.0653 120.5252 120.667 118.7716 111.8476 109.2876 109.6501 108.1409 111.3788 106.3552 119.4239 117.7282 122.7895 119.0296 120.7922 120.1753 110.5502 108.4573 112.6302 108.9239 109.7301 106.3977 118.5814 122.4867 118.9297 118.6852 119.905 121.4097 119.4473 119.9909 120.5618 112.2869 109.9095 108.8375 109.4902 110.026 106.1007 126.8983 111.945 121.1545 120.1495 120.1257 119.7247 120.5486 120.0335 119.4176 119.9801 119.8439 120.1754 120.1821 119.6649 120.1526 110.4389 111.5352 111.8717 107.8036 107.1303 107.862 109.9119 101.8284 110.4531 111.0596 111.914 111.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 23 23 17 17 17 7 7 7 12 12 12 4 4 4 12 12 12 4 4 4 7 7 7 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 8 8 4 4 25 25 26 26 3 3 3 27 27 27 28 28 28 5 5 5 14 14 14 5 5 9 9 5 5 15 15 5 5 13 13 6 6 18 18 6 6 13 13 3 3 3 31 31 31 32 32 32 10 10 11 11 8 8 33 33 1 1 10 10 12 12 12 34 34 34 35 35 35 11 11 36 36 13 13 37 37 18 18 38 38 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 15 15 17 17 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 10 17 14 15 44 45 46 5 6 24 5 6 24 9 27 28 9 27 28 16 31 32 16 31 32 8 10 8 10 8 10 11 25 26 11 25 26 11 25 26 9 14 9 14 13 15 13 15 13 18 13 18 13 18 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 17 33 17 33 11 19 11 19 1 17 1 17 10 19 10 19 20 36 20 36 22 34 35 22 34 35 22 34 35 21 37 21 37 2 15 2 15 2 14 2 14 40 41 42 40 41 42 40 41 42 21 38 21 38 20 39 20 39 19 39 19 39 -173.8939 6.031 12.9004 -167.6463 -66.8461 175.3569 57.1231 45.7672 165.9355 -74.2704 168.8586 -70.9731 48.821 -65.7591 175.2451 56.8749 170.9176 51.9217 -66.4484 161.8244 42.4669 -75.022 -74.9866 165.6559 48.167 -15.3379 165.1827 -135.8393 44.6814 107.1337 -72.3456 177.7141 54.1541 -61.4023 -59.3189 177.1211 61.5647 56.4627 -67.0973 177.3463 4.7033 -177.5134 -175.8394 1.9439 -4.8979 177.8031 175.6186 -1.6805 37.0321 -142.352 159.6547 -19.7294 -83.5052 97.1107 53.5027 -66.2135 177.5714 171.5979 51.8817 -64.3333 -70.8775 169.4064 53.1913 -23.7936 96.594 -146.8881 158.3816 -81.2308 35.2871 -0.6577 179.3635 177.1639 -2.8149 -21.1748 159.3652 155.9811 -23.4789 -179.877 0.1986 2.9216 -177.0028 3.3004 -177.22 -177.3116 2.1679 178.2078 -1.6711 -1.1692 178.9519 -69.7431 52.3941 168.1927 49.3321 171.4694 -72.732 165.4362 -72.4265 43.3721 177.8569 -1.9513 -1.6013 178.5906 178.5805 -0.827 -1.441 179.1515 1.6441 -178.8667 -178.4318 1.0573 54.6278 174.4855 -64.6019 -67.7473 52.1104 173.023 176.0137 -64.1286 56.784 -0.4244 179.8774 179.455 -0.2432 0.0318 -179.7277 179.8411 0.0817 0.9991 -179.2426 -179.3037 0.4546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14978 LenP2D= 47223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.96D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00297 0.00409 0.00426 0.00660 0.00751 0.00882 0.01237 0.01339 0.01394 0.01463 0.01570 0.01740 0.01755 0.01852 0.01898 0.01988 0.02031 0.02040 0.02075 0.02095 0.02109 0.02118 0.02123 0.02129 0.02138 0.02153 0.03252 0.03613 0.03870 0.04309 0.04378 0.04516 0.04831 0.05204 0.05367 0.05494 0.05535 0.05692 0.05910 0.06111 0.06641 0.08364 0.08580 0.08835 0.08955 0.09114 0.09301 0.09437 0.10042 0.10568 0.11457 0.12238 0.12871 0.15266 0.15733 0.15888 0.15994 0.15996 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16040 0.16144 0.16716 0.18457 0.20231 0.21078 0.21863 0.22021 0.22716 0.23123 0.23747 0.23904 0.24489 0.24883 0.24941 0.25210 0.26087 0.26515 0.27096 0.27574 0.28974 0.29336 0.29638 0.29943 0.30859 0.31653 0.31833 0.32098 0.32156 0.32210 0.32349 0.32429 0.32494 0.32662 0.32756 0.32874 0.32961 0.33311 0.33575 0.33969 0.34040 0.34282 0.34338 0.34364 0.34380 0.34578 0.35040 0.35078 0.35105 0.35478 0.36377 0.38127 0.39350 0.39649 0.40912 0.41816 0.43604 0.43810 0.44761 0.45292 0.45851 0.46522 0.47045 0.47886 0.49037 0.52198 0.53259 RFO step: Lambda=-3.49515829D-07. 1 2 3 0.00144732 0.00000238 0.00000000 0.00000149 0.00000092 0.00000092 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 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 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 2.65337 1.88275 2.67566 2.76208 2.81520 2.80373 2.81626 2.90172 2.92538 2.12661 2.66686 2.72208 2.86912 2.08554 2.09565 2.89707 2.08706 2.11862 2.87076 2.68252 2.09398 2.09281 2.81443 2.67818 2.70487 2.66763 2.92302 2.08756 2.11525 2.68827 2.64450 2.06921 2.69002 2.91505 2.09388 2.09574 2.67095 2.07305 2.66635 2.06164 2.67036 2.07104 2.07094 2.08664 2.08903 2.09211 2.09167 2.07856 2.09182 1.87115 2.05286 1.95297 1.97218 1.93334 1.97669 1.95722 1.91925 1.86847 1.86733 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-1.08155 3.12707 1.05056 0.73503 2.85219 -1.35288 2.92974 -1.23628 0.84183 -1.14061 3.04223 0.98738 2.92696 0.82662 -1.22823 2.65486 0.55714 -1.47709 -1.42325 2.76221 0.72799 -0.18726 2.95709 -2.35327 0.79108 1.92983 -1.20900 3.02624 0.90463 -1.14464 -1.07884 3.08274 1.03347 0.91958 -1.20203 3.03189 0.03205 -3.11837 -3.11242 0.02034 -0.07072 3.10900 3.07362 -0.02984 0.70145 -2.42804 2.84000 -0.28949 -1.37346 1.78023 0.94278 -1.16399 3.07678 3.02806 0.92129 -1.12112 -1.20089 2.97553 0.93311 -0.40276 1.68997 -2.53248 2.74763 -1.44283 0.61791 -0.00146 3.13778 3.13135 -0.01260 -0.37806 2.77728 2.72328 -0.40457 3.13583 0.02114 0.03389 -3.08080 0.03483 -3.11982 -3.11868 0.00985 3.12590 -0.01222 -0.00342 -3.14155 -1.13881 0.99637 3.01363 0.96694 3.10212 -1.16381 2.98396 -1.16404 0.85321 3.12188 -0.00713 -0.00589 -3.13489 -3.13971 -0.00714 0.00428 3.13685 0.01461 -3.11912 3.13060 -0.00314 0.97071 3.07480 -1.10997 -1.16621 0.93788 3.03630 3.08255 -1.09654 1.00188 -0.00715 -3.14094 3.13094 -0.00285 -0.00464 3.13955 3.12429 -0.01470 0.01116 -3.13305 -3.13825 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.007858 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.680012e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21 22 22 22 23 23 23 15 43 17 23 4 7 12 5 6 24 8 10 11 25 26 9 27 28 9 14 29 30 13 15 13 18 16 31 32 19 17 33 17 22 34 35 20 36 21 37 21 38 39 40 41 42 44 45 46 1.4041 0.9963 1.4159 1.4616 1.4897 1.4837 1.4903 1.5355 1.548 1.1254 1.4112 1.4405 1.5183 1.1036 1.109 1.5331 1.1044 1.1211 1.5191 1.4195 1.1081 1.1075 1.4893 1.4172 1.4314 1.4116 1.5468 1.1047 1.1193 1.4226 1.3994 1.095 1.4235 1.5426 1.108 1.109 1.4134 1.097 1.411 1.091 1.4131 1.0959 1.0959 1.1042 1.1055 1.1071 1.1069 1.0999 1.1069 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 15 17 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 25 3 3 3 9 9 27 5 5 9 7 7 7 8 8 29 5 5 13 6 6 13 3 3 3 16 16 31 10 10 11 8 8 17 1 1 10 12 12 12 22 22 34 2 2 14 11 11 20 13 13 21 18 18 21 19 19 20 16 16 16 40 40 41 2 2 2 44 44 45 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 43 23 7 12 12 5 6 24 6 24 24 8 10 10 11 25 26 25 26 26 9 27 28 27 28 28 9 14 14 8 29 30 29 30 30 13 15 15 13 18 18 16 31 32 31 32 32 11 19 19 17 33 33 10 17 17 22 34 35 34 35 35 14 15 15 20 36 36 21 37 37 21 38 38 20 39 39 40 41 42 41 42 42 44 45 46 45 46 46 107.2088 117.62 111.8971 112.9975 110.7723 113.2559 112.1407 109.9651 107.0555 106.9904 107.1111 121.8011 117.0294 121.1694 108.9369 111.5519 107.8988 109.9607 111.3451 107.138 110.1523 108.4843 111.2778 109.9087 109.733 107.227 120.2134 120.0844 119.7002 110.8088 108.5111 109.9514 109.8634 110.3613 107.2593 119.2851 117.675 123.0019 118.5682 121.4345 119.9935 112.8642 109.0003 110.596 108.1987 109.6244 106.3144 117.9692 123.4819 118.5446 119.3227 119.4128 121.2643 122.1443 117.2004 120.6384 112.664 109.7097 108.2681 109.5574 110.1626 106.2719 126.4117 112.496 121.0907 120.9552 119.0854 119.9591 120.892 119.2482 119.8559 119.309 120.2475 120.442 120.3017 119.5714 120.1268 109.8477 111.4975 110.9853 108.6963 107.8758 107.828 110.8868 105.611 110.9325 109.7784 109.7061 109.8522 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 23 23 17 17 17 7 7 7 12 12 12 4 4 4 12 12 12 4 4 4 7 7 7 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 8 8 4 4 25 25 26 26 3 3 3 27 27 27 28 28 28 5 5 5 14 14 14 5 5 9 9 5 5 15 15 5 5 13 13 6 6 18 18 6 6 13 13 3 3 3 31 31 31 32 32 32 10 10 11 11 8 8 33 33 1 1 10 10 12 12 12 34 34 34 35 35 35 11 11 36 36 13 13 37 37 18 18 38 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 15 15 17 17 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 10 17 14 15 44 45 46 5 6 24 5 6 24 9 27 28 9 27 28 16 31 32 16 31 32 8 10 8 10 8 10 11 25 26 11 25 26 11 25 26 9 14 9 14 13 15 13 15 13 18 13 18 13 18 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 17 33 17 33 11 19 11 19 1 17 1 17 10 19 10 19 20 36 20 36 22 34 35 22 34 35 22 34 35 21 37 21 37 2 15 2 15 2 14 2 14 40 41 42 40 41 42 40 41 42 21 38 21 38 20 39 20 39 19 39 19 -176.2407 2.275 1.4045 -178.1319 -62.1403 178.9992 60.0262 42.0553 163.3546 -77.5823 167.9166 -70.7841 48.2791 -65.3048 174.3546 56.6252 167.6243 47.2837 -70.4457 152.029 31.7856 -84.7517 -81.5086 158.248 41.7108 -10.6888 169.4551 -134.8087 45.3353 110.6377 -69.2184 173.3403 51.7698 -65.6494 -61.8601 176.5694 59.1502 52.6123 -68.9582 173.6226 1.8425 -178.6728 -178.3073 1.1773 -4.0265 178.1502 176.1165 -1.7068 40.2419 -139.0466 162.7755 -16.513 -78.6351 102.0764 53.9968 -66.7045 176.269 173.4752 52.7739 -64.2525 -68.8441 170.4546 53.4281 -23.0933 96.8026 -145.1262 157.4201 -82.684 35.3872 -0.0986 179.7706 179.3887 -0.7421 -21.6891 159.0805 156.0123 -23.2181 179.6624 1.1968 1.9263 -176.5394 1.9799 -178.7507 -178.721 0.5483 179.0881 -0.7214 -0.1904 -179.9999 -65.3753 56.9639 172.5384 55.3266 177.6657 -66.7597 170.8676 -66.7932 48.7814 178.9033 -0.3771 -0.323 -179.6034 -179.9055 -0.4057 0.2278 179.7276 0.8568 -178.7076 179.3961 -0.1682 55.645 176.2053 -63.5628 -66.7799 53.7805 174.0123 176.6557 -62.784 57.4479 -0.4025 -179.9511 179.4054 -0.1432 -0.2673 179.8849 179.0088 -0.839 0.6301 -179.5229 -179.8221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631784 0.000000 6.165701 6.487188 0.000000 4.907272 5.680204 1.504890 0.000000 3.681256 4.163809 2.520240 1.520261 0.000000 5.045126 6.314075 2.482317 1.547315 2.485660 0.000000 6.432453 6.200617 1.498109 2.470407 2.841712 3.809290 0.000000 4.174710 3.724855 2.870002 2.550179 1.395745 3.685594 2.514515 0.000000 5.674321 4.982528 2.465811 2.964050 2.516000 4.216734 1.534477 1.501218 0.000000 2.398007 3.639871 3.807418 2.509585 1.424002 2.852355 4.255120 2.456299 3.831769 0.000000 4.237107 6.056294 3.802571 2.485630 2.889045 1.500712 4.946407 4.261695 5.172947 2.487033 0.000000 7.382432 7.914731 1.503003 2.477884 3.836676 3.038576 2.466328 4.325199 3.804987 4.984788 4.356651 0.000000 2.876908 4.851334 4.303487 2.839652 2.503492 2.515059 5.109829 3.792082 5.014282 1.475081 1.417390 5.157771 0.000000 3.694304 2.477819 4.276590 3.845690 2.438832 4.824862 3.795197 1.410977 2.506703 2.852781 5.122146 5.735802 4.326068 0.000000 1.376163 2.328691 4.928800 3.790897 2.417683 4.197636 5.092150 2.798684 4.298686 1.400545 3.753695 6.225491 2.524877 2.446515 0.000000 8.627514 8.920655 2.501010 3.816838 5.017172 4.227525 3.098193 5.235054 4.361754 6.253655 5.660479 1.539865 6.516128 6.604966 7.416196 0.000000 2.425220 1.385466 5.109555 4.306883 2.787488 5.014364 4.897716 2.404776 3.772073 2.453251 4.907226 6.531707 3.824434 1.384477 1.424231 7.558643 0.000000 5.139842 7.244070 4.910724 3.713013 4.280391 2.520477 6.162549 5.657721 6.523207 3.774665 1.397591 5.147797 2.440015 6.498166 4.929617 6.397709 6.184725 0.000000 2.718555 5.167608 5.669681 4.181156 3.775020 3.796711 6.420518 4.963174 6.282041 2.522152 2.428061 6.440500 1.401602 5.245703 3.024707 7.842230 4.440635 2.798332 0.000000 5.039983 7.444749 6.145401 4.819961 5.124765 3.804416 7.286436 6.494050 7.536190 4.287060 2.424020 6.440311 2.813010 7.132771 5.192168 7.750079 6.571097 1.399321 2.422439 0.000000 3.990285 6.525188 6.459882 5.003973 4.920299 4.298922 7.392931 6.202343 7.430903 3.799217 2.798717 6.992220 2.432010 6.597442 4.404588 8.382586 5.825282 2.420318 1.398931 1.395701 0.000000 8.799881 9.166766 3.098372 4.287584 5.390701 4.249678 3.968262 5.649344 4.882597 6.514038 5.723394 2.545843 6.696397 6.953102 7.650155 1.525795 7.835114 6.368375 8.033702 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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 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 1.13225 0.85948 0.94352 0.89780 0.99903 1.18279 1.29169 0.22978 0.40328 0.51340 1.13223 0.85948 0.93448 0.89627 1.12204 1.03006 1.30925 0.34253 0.21171 0.47810 1.15952 0.83067 0.83370 0.83723 0.88986 0.89564 1.18594 0.08544 0.05762 0.37810 1.17435 0.81393 0.72428 0.62974 0.81276 0.87278 0.90883 0.00522 0.05913 0.15510 1.17428 0.81364 0.74546 0.44509 0.90025 0.92036 0.79835 -0.03522 -0.00995 0.19207 1.17423 0.81403 0.72068 0.69186 0.89323 0.89383 0.90119 0.15558 0.23045 0.19212 1.17433 0.81416 0.72895 0.64128 0.92580 0.80848 0.89529 0.16435 0.04841 0.18224 1.17429 0.81375 0.74685 0.41432 0.90620 0.92111 0.79320 -0.11563 -0.28347 0.19390 1.17422 0.81412 0.72176 0.65772 0.87631 0.90113 0.91473 0.11836 0.19528 0.21017 1.17423 0.81371 0.74394 0.46974 0.91903 0.91466 0.81369 -0.12227 -0.08401 0.23731 1.17434 0.81372 0.75477 0.39275 0.90082 0.93158 0.77170 -0.15856 -0.13255 0.15015 1.17435 0.81414 0.73201 0.63246 0.82925 0.88282 0.91025 0.03270 0.13267 0.16701 1.17428 0.81373 0.74950 0.45828 0.92968 0.90352 0.79974 -0.08045 -0.06909 0.18032 1.17423 0.81395 0.74025 0.56220 0.91134 0.93896 0.82174 0.15896 0.20803 0.29058 1.17430 0.81377 0.76130 0.35692 0.80700 0.92086 0.84973 0.01479 0.15237 0.20865 1.17429 0.81423 0.72599 0.61238 0.87663 0.91116 0.87205 0.13364 0.19063 0.07957 1.17431 0.81387 0.76504 0.29095 0.82865 0.89163 0.86067 0.00285 -0.07566 0.21851 1.17434 0.81397 0.74987 0.54998 0.92601 0.92808 0.78489 0.19034 0.09899 0.25601 1.17435 0.81393 0.75410 0.55118 0.93630 0.93672 0.75597 0.17614 0.02010 0.22924 1.17438 0.81410 0.75491 0.51632 0.91154 0.94145 0.76956 -0.01963 0.15431 0.22546 1.17437 0.81409 0.75188 0.52725 0.92251 0.92851 0.77692 0.12192 0.02687 0.23973 1.17422 0.81437 0.72691 0.66606 0.93106 0.91796 0.87134 0.22894 0.22368 0.13559 1.17433 0.81427 0.75207 0.67982 0.98602 0.70077 0.96121 0.21830 0.05896 0.17796 0.50774 0.27660 0.51520 0.27111 0.50580 0.24846 0.51513 0.28160 0.51431 0.28820 0.50839 0.25823 0.51404 0.27967 0.51472 0.29936 0.51617 0.28750 0.51949 0.22784 0.51571 0.28740 0.51442 0.28866 0.52142 0.23695 0.51058 0.19782 0.52072 0.25353 0.52059 0.25166 0.50924 0.24771 0.51631 0.27174 0.51581 0.28000 0.46634 0.14928 0.51723 0.25588 0.51448 0.24578 0.51595 0.25504 -0.0683 3.5614 -0.0817 3.5630 -124.6897 -115.0423 -140.0653 11.0381 4.6837 2.5639 1.9094 11.5568 -13.4662 11.0381 4.6837 2.5639 90.6251 59.0314 -30.1523 57.0405 32.0750 -12.0240 13.7411 11.6867 5.2475 18.0731 -5642.0812 -3856.5403 -426.6936 -39.5299 56.7104 25.4058 13.7053 -9.3942 -3.2370 -1514.9164 -1079.7626 -844.8242 58.3439 16.9370 -30.3032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.607813 0.000000 6.255883 6.551858 0.000000 5.007347 5.753404 1.489738 0.000000 3.755209 4.220933 2.526570 1.535524 0.000000 5.127859 6.345312 2.520728 1.548044 2.479646 0.000000 6.480318 6.246173 1.483671 2.463576 2.832025 3.825188 0.000000 4.231966 3.776935 2.882305 2.575523 1.411240 3.688001 2.512525 0.000000 5.750698 5.053478 2.473624 2.985188 2.541076 4.235746 1.533064 1.519139 0.000000 2.469324 3.689297 3.833019 2.538329 1.440461 2.856320 4.256666 2.484109 3.874374 0.000000 4.345204 6.117568 3.830743 2.495417 2.904233 1.518275 4.953521 4.292600 5.214805 2.503294 0.000000 7.486921 7.979594 1.490300 2.484976 3.851015 3.113584 2.447578 4.334661 3.792645 5.020115 4.405855 0.000000 2.976369 4.912338 4.335662 2.869145 2.528207 2.536219 5.117007 3.831688 5.065813 1.489332 1.431358 5.205210 0.000000 3.709564 2.513045 4.299420 3.874715 2.452564 4.820898 3.807097 1.419529 2.541601 2.868470 5.147735 5.753661 4.356013 0.000000 1.404105 2.360818 4.967671 3.833838 2.445365 4.213258 5.102748 2.829755 4.348819 1.417231 3.788965 6.269720 2.554592 2.458061 0.000000 8.725593 9.012189 2.530793 3.809332 5.041859 4.217596 3.197365 5.284354 4.422001 6.283505 5.644902 1.546793 6.530325 6.667881 7.468147 0.000000 2.413527 1.415898 5.145938 4.347189 2.812282 5.018169 4.915667 2.432922 3.822998 2.468019 4.936398 6.567088 3.852199 1.399411 1.423496 7.623058 0.000000 5.271002 7.325429 4.938420 3.722780 4.306413 2.556062 6.169279 5.700748 6.572143 3.805367 1.411650 5.193385 2.462056 6.539956 4.983012 6.361185 6.232053 0.000000 2.845901 5.260137 5.715019 4.230737 3.826746 3.836797 6.442226 5.031821 6.358047 2.565046 2.453257 6.497771 1.422572 5.307817 3.083314 7.866078 4.499369 2.816963 0.000000 5.198327 7.557501 6.185457 4.853626 5.176458 3.856823 7.304452 6.564244 7.608624 4.342518 2.458262 6.491545 2.854336 7.203700 5.272283 7.727620 6.647095 1.413408 2.449421 0.000000 4.136384 6.633740 6.503620 5.048982 4.975076 4.349360 7.412539 6.275616 7.508287 3.850889 2.831349 7.047585 2.464880 6.668626 4.477701 8.385967 5.897327 2.439258 1.410970 1.413095 0.000000 8.808144 9.175274 3.111703 4.200211 5.337960 4.133028 4.049796 5.635939 4.917353 6.456945 5.611646 2.571171 6.618221 6.950167 7.618501 1.542576 7.822291 6.242730 7.963642 7.655076 8.411524 0.000000 4.066741 1.461628 7.223385 6.671347 5.153122 7.405902 6.674423 4.346568 5.314794 4.922276 7.374356 8.680040 6.251697 2.929204 3.710997 9.571744 2.461707 8.643976 6.697363 8.964248 8.080259 9.759205 0.000000 5.216650 6.144393 2.151884 1.125356 2.152707 2.165180 2.877411 3.210711 3.636032 2.858324 2.639924 2.665053 2.942062 4.419539 4.154866 4.180710 4.780234 3.668232 4.100874 4.655954 4.823517 4.837881 7.119003 0.000000 6.182565 7.440709 2.743986 2.206715 3.463413 1.103619 4.193257 4.596128 4.892707 3.924072 2.160359 2.778175 3.435287 5.821096 5.302014 3.749410 6.100131 2.656010 4.598249 4.058679 4.844932 3.614493 8.478914 2.576207 0.000000 5.152284 6.172062 2.796605 2.163672 2.674300 1.108968 4.037603 3.641577 4.159907 3.065100 2.181895 3.591558 2.988102 4.668832 4.230217 4.392180 4.898535 3.178657 4.291962 4.429478 4.871754 3.976076 7.154612 3.074854 1.780190 0.000000 7.548623 7.165730 2.111885 3.405688 3.899933 4.620790 1.104425 3.467231 2.173282 5.334811 5.876362 2.576692 6.161738 4.671730 6.160571 2.794459 5.879133 7.023992 7.506131 8.226467 8.428365 3.768138 7.454718 3.803787 4.808234 4.755381 0.000000 6.483941 6.311603 2.159964 2.719681 3.048642 4.225768 1.121123 2.838525 2.183537 4.339572 5.124253 2.812546 5.158173 4.013563 5.158024 3.806112 5.018532 6.294071 6.361054 7.312098 7.331274 4.883252 6.774214 2.691126 4.590307 4.669237 1.791668 0.000000 6.200816 5.428697 2.761778 3.463866 3.108809 4.425021 2.157966 2.163230 1.108086 4.385571 5.546626 4.039900 5.528073 3.005636 4.831416 4.343227 4.268330 6.876831 6.868747 7.989069 7.977867 4.538293 5.595653 4.320326 5.028492 4.087021 2.444202 3.086697 0.000000 6.218663 5.122242 3.432788 3.954529 3.388098 5.290528 2.176105 2.169103 1.107467 4.607292 6.184000 4.609752 5.895343 2.703987 4.850952 5.163233 4.071452 7.550942 7.101411 8.520859 8.316007 5.792923 5.123884 4.436262 5.946281 5.254454 2.540347 2.475877 1.783965 0.000000 7.437080 8.278792 2.124461 2.539884 4.059683 2.655336 3.369431 4.844779 4.588726 4.990845 3.833529 1.104691 4.856303 6.243888 6.345894 2.163385 6.866856 4.382541 6.064507 5.698598 6.417476 2.758453 9.126392 2.602419 2.002632 3.285975 3.651461 3.654863 4.820888 5.491582 0.000000 7.820953 8.267724 2.155818 2.965999 4.244878 3.852414 2.580972 4.666881 4.083508 5.397258 4.937325 1.119341 5.603439 6.047600 6.609025 2.192824 6.875119 5.689614 6.804141 6.879293 7.360221 3.526650 8.941194 2.750359 3.562982 4.496148 2.655444 2.505118 4.551460 4.706824 1.779878 0.000000 4.591437 2.815510 4.917875 4.750538 3.439629 5.768179 4.168087 2.177320 2.734553 3.963394 6.206990 6.352080 5.450559 1.094978 3.456719 7.109966 2.178954 7.607293 6.386066 8.296599 7.755499 7.416572 2.646837 5.306863 6.722613 5.549636 4.850960 4.398658 3.066726 2.508156 6.970497 6.606787 0.000000 8.967871 8.935028 2.767607 4.221255 5.227051 4.892664 2.906555 5.172819 4.047845 6.583100 6.335797 2.185485 7.053162 6.486131 7.638672 1.108033 7.588524 7.198253 8.424006 8.545246 9.081773 2.179817 9.333208 4.637476 4.613519 4.978690 2.163893 3.569259 3.916212 4.614074 3.083733 2.570307 6.765787 0.000000 9.611180 10.002021 3.461312 4.618775 5.954281 4.957452 4.075945 6.271701 5.413450 7.146541 6.293382 2.167471 7.263770 7.669598 8.384457 1.109016 8.602005 6.839805 8.534940 8.180008 8.935662 2.188331 10.587789 4.789546 4.316010 5.255363 3.610088 4.488439 5.406716 6.085034 2.520572 2.431449 8.121286 1.773774 0.000000 6.303089 8.248215 5.038143 4.064711 4.929794 2.757417 6.396581 6.286172 6.962171 4.670811 2.168359 5.024368 3.451200 7.258110 5.921032 6.027228 7.093884 1.097013 3.913953 2.179396 3.435413 5.802341 9.517394 4.047367 2.413551 3.335615 7.126781 6.593740 7.178888 7.985482 4.073220 5.581214 8.290772 6.967277 6.389755 0.000000 2.174248 4.676021 6.339054 4.875429 4.174673 4.708592 6.868234 5.180676 6.608346 2.792379 3.442110 7.243052 2.174974 5.177806 2.800091 8.631367 4.161440 3.907892 1.090972 3.435893 2.171100 8.785692 6.128279 4.737468 5.557451 5.089341 7.962563 6.719234 7.171997 7.225747 6.921558 7.486552 6.201501 9.095199 9.342781 5.004891 0.000000 6.191729 8.609292 7.074029 5.810237 6.241186 4.736147 8.252226 7.636627 8.635982 5.438302 3.449450 7.226483 3.950282 8.298168 6.348108 8.400379 7.732028 2.181610 3.444238 1.095949 2.183408 8.280924 10.027166 5.567615 4.751479 5.294969 9.131669 8.252048 8.994844 9.563178 6.339796 7.599164 9.390535 9.287222 8.754345 2.513309 4.343258 0.000000 4.547655 7.126088 7.567332 6.101365 5.943969 5.445143 8.424227 7.193251 8.480181 4.734063 3.927217 8.103383 3.452527 7.460673 5.148596 9.460703 6.560968 3.435547 2.172098 2.179989 1.095892 9.500865 8.586255 5.817666 5.921720 5.948690 9.456143 8.284162 8.979340 9.238397 7.465647 8.365242 8.528724 10.156069 9.985978 4.345715 2.494958 2.518422 0.000000 8.025005 8.287568 2.752857 3.759052 4.667310 3.677353 3.685245 4.880702 4.248158 5.769041 5.177579 2.785774 6.059555 6.116809 6.834020 2.180693 6.974141 5.964725 7.437980 7.359989 7.998322 1.104200 8.844302 4.600816 3.423052 3.284578 3.557635 4.657125 3.732245 5.184015 3.046711 3.842685 6.571676 2.559394 3.100017 5.666623 8.200952 8.072433 9.092302 0.000000 9.785529 10.009834 4.086525 5.260681 6.322169 5.206704 4.822966 6.481692 5.617393 7.473151 6.685087 3.534901 7.685463 7.745223 8.579220 2.202596 8.689268 7.287543 9.037170 8.700877 9.482328 1.105469 10.495083 5.911075 4.686495 4.957076 4.341467 5.689513 5.107855 6.400140 3.794497 4.373675 8.106777 2.500976 2.567285 6.796543 9.850476 9.294012 10.570718 1.795519 0.000000 8.880267 9.546987 3.558759 4.340914 5.601418 3.923349 4.741514 6.141230 5.644108 6.548237 5.286527 2.866822 6.459356 7.465936 7.795210 2.197364 8.186107 5.685788 7.720823 7.089262 7.990564 1.107095 10.263987 4.893805 3.177500 3.838994 4.628046 5.478292 5.338486 6.595250 2.604411 3.829060 8.051341 3.105049 2.526412 5.092576 8.629541 7.604325 9.059551 1.787567 1.788048 0.000000 0.996306 2.001195 6.909058 5.763137 4.390687 5.980038 6.980152 4.589237 6.077416 3.262149 5.298561 8.213628 3.949041 3.767881 1.947278 9.401543 2.370893 6.252460 3.821043 6.170119 5.073912 9.480094 3.389232 6.019600 7.057801 5.915995 8.017225 6.993142 6.491856 6.413427 8.249588 8.538256 4.468148 9.555775 10.326236 7.273880 3.059565 7.144470 5.393465 8.644271 10.417363 9.625676 0.000000 4.616565 2.124872 7.137189 6.687780 5.223842 7.623082 6.393844 4.283546 5.082557 5.177803 7.669119 8.546374 6.566710 2.918013 4.095757 9.446464 2.782852 8.976423 7.066569 9.341250 8.472431 9.796343 1.106863 7.034194 8.660118 7.480440 7.125432 6.366460 5.501351 4.691385 9.081861 8.683105 2.435236 9.127744 10.422535 9.834880 6.508583 10.418510 8.999836 8.948382 10.524060 10.366113 4.040447 0.000000 4.447849 2.052187 8.280495 7.656989 6.125382 8.313193 7.763718 5.409953 6.413769 5.731032 8.156476 9.735445 6.958834 4.000606 4.411526 10.649470 3.343848 9.360922 7.227662 9.554920 8.571328 10.805963 1.099929 8.072261 9.402150 8.052829 8.553310 7.835615 6.677918 6.211020 10.142981 9.994591 3.741644 10.427621 11.665960 10.278518 6.541394 10.587780 8.964253 9.874754 11.544700 11.281398 3.597318 1.805251 0.000000 4.580632 2.125500 7.061850 6.667664 5.198059 7.345152 6.524742 4.264387 5.062928 5.142013 7.486370 8.543637 6.505778 2.906931 4.068316 9.284199 2.768495 8.788677 7.108644 9.235505 8.474082 9.351329 1.106943 7.267964 8.393794 6.947526 7.212486 6.796480 5.130722 4.902470 9.031174 8.904969 2.441429 8.998198 10.339588 9.584973 6.666694 10.301744 9.062607 8.384705 10.007223 9.904872 3.988361 1.810181 1.806134 0.000000 0.3029396 0.2175998 0.1326873 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= 267 267 267 267 267 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14940 LenP2D= 47037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.11D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.433710783908 -979.547942681940 -0.114231898032 -979.767554482553 -0.219611800613 -979.782488787336 -0.014934304782 -979.809321135224 -0.026832347889 -979.811094585338 -0.001773450113 -979.811200627074 -0.000106041737 -979.811221497451 -0.000020870377 -979.811198443077 0.000023054374 -979.811198036731 0.000000406345 -979.811199101922 -0.000001065191 -979.811199299950 -0.000000198028 -979.811199332916 -0.000000032966 -979.811199334846 -0.000000001930 -979.811199334981 -0.000000000135 -979.811199335027 -0.000000000046 -979.811199335047 -0.000000000020 -979.811199335 17 9.755803768155e+02 -6.157703769089e+03 2.264340141470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68564181e-02 1.40117662e+00 -3.21522114e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025387283 0.002887979 0.005369866 0.011794618 -0.001360939 0.001968619 0.002256518 -0.001975818 -0.016207312 -0.010928555 0.000643002 0.008743788 -0.003822814 -0.003475818 -0.000453670 -0.005063570 0.002925343 0.002785068 -0.005957422 0.001246570 0.011584307 -0.001815215 0.006434826 -0.001003984 -0.010358534 0.005186404 0.002961243 -0.004973350 -0.002072090 -0.000437967 -0.007015389 -0.001597213 0.000474207 0.001611927 0.000147917 0.007781846 -0.002290624 0.007945731 -0.000853263 -0.003159245 -0.000376350 0.000272594 -0.009279223 0.006687779 -0.003174194 -0.002991198 -0.000712758 -0.005382775 0.003592184 -0.016899299 -0.001347508 -0.001080720 -0.002716251 0.000235878 0.015565646 -0.001471801 -0.005563005 -0.000886155 -0.012526548 0.002245946 0.007908094 -0.001347178 -0.002519916 0.002833766 0.003346592 0.005850289 0.013751971 -0.004093494 -0.001863790 -0.002477066 -0.001043885 0.002440591 0.005901859 -0.001387648 -0.000537154 -0.000231352 0.004094861 -0.003077850 0.005813622 -0.001555157 -0.001007851 0.001905960 -0.002875573 -0.003972837 -0.002097613 -0.001071817 -0.003639007 0.001164966 0.000298599 -0.000926136 -0.003125299 0.006864400 -0.002100850 0.002564595 0.002183294 -0.004660320 -0.001364883 0.006416434 0.000259377 -0.000494660 -0.002051791 -0.000448103 -0.000691610 -0.000477936 -0.000692826 -0.005653509 -0.002095969 0.001011362 -0.003371992 -0.001805199 0.001217233 0.000400640 -0.005674786 0.000162104 0.004509952 -0.002608867 -0.001418988 0.002683786 0.001682403 0.000357536 -0.006657582 0.002207367 0.003054191 -0.000627852 -0.007905041 0.000148541 -0.006029718 -0.000335436 -0.001729441 -0.002754676 0.007333920 -0.003453015 -0.000085820 0.008852981 0.001693317 -0.004361736 0.004128257 0.005853864 0.025387283 0.005399733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.821621666251 -979.821653305776 -0.000031639525 -979.821652976840 0.000000328936 -979.821653584055 -0.000000607215 -979.821653603054 -0.000000018999 -979.821653613103 -0.000000010049 -979.821653613917 -0.000000000814 -979.821653613947 -0.000000000030 -979.821653614005 -0.000000000058 -979.821653614 9 9.748351435924e+02 -6.127366476993e+03 2.249527083851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806371 -18.781498 -13.983905 -9.961812 -9.961502 -9.958970 -9.927044 -9.914362 -9.911932 -9.910846 -9.905607 -9.904432 -9.904033 -9.903281 -9.902287 -9.894450 -9.893960 -9.891748 -9.890562 -9.889378 -9.887832 -9.885428 -9.870900 -0.985944 -0.953679 -0.841071 -0.785769 -0.764910 -0.721028 -0.712874 -0.690649 -0.685378 -0.665995 -0.650724 -0.647041 -0.615240 -0.596207 -0.569391 -0.559577 -0.550572 -0.529789 -0.514335 -0.498636 -0.494138 -0.484873 -0.461612 -0.446895 -0.440319 -0.424139 -0.422238 -0.410860 -0.401114 -0.394171 -0.393837 -0.392496 -0.386287 -0.384267 -0.370811 -0.360629 -0.356722 -0.353053 -0.343523 -0.341235 -0.336155 -0.329193 -0.320194 -0.316016 -0.313624 -0.304431 -0.302505 -0.292545 -0.289350 -0.288980 -0.282576 -0.278576 -0.271062 -0.264665 -0.261757 -0.232687 -0.207231 -0.186367 -0.175055 -0.159510 -0.053423 -0.023119 -0.013408 0.005257 0.018989 0.077870 0.086922 0.089078 0.091728 0.095128 0.101132 0.104145 0.105933 0.110488 0.120598 0.125035 0.129237 0.132755 0.139873 0.143453 0.144806 0.150334 0.156899 0.158527 0.162357 0.164106 0.170560 0.173274 0.177819 0.179560 0.186325 0.192163 0.196499 0.200947 0.202772 0.208479 0.212314 0.214466 0.219599 0.224709 0.226224 0.238867 0.240922 0.245080 0.249424 0.257892 0.264521 0.267545 0.275666 0.283298 0.287864 0.290759 0.294541 0.298256 0.305235 0.307959 0.313277 0.316273 0.323738 0.329246 0.333072 0.340118 0.343562 0.351875 0.356875 0.363598 0.370240 0.375816 0.382285 0.386700 0.388739 0.392591 0.397296 0.400140 0.404452 0.405591 0.410636 0.421915 0.427429 0.433381 0.438424 0.445098 0.445652 0.452981 0.461779 0.470930 0.479429 0.485427 0.495565 0.498614 0.504019 0.514729 0.518348 0.531967 0.543002 0.556661 0.568574 0.577475 0.589316 0.598236 0.606275 0.610479 0.626004 0.636062 0.641431 0.643646 0.667441 0.671821 0.675860 0.694021 0.719825 0.739526 0.763049 0.769503 0.777597 0.788828 0.819509 0.823512 0.843545 0.850189 0.879573 0.887725 0.892141 0.912336 0.913645 0.933280 0.942132 0.945625 0.963746 0.969674 0.984016 0.996874 1.003776 1.017030 1.027046 1.034100 1.043525 1.053274 1.073084 1.075530 1.085405 1.093614 1.104876 1.119856 1.122336 1.137119 1.143811 1.149414 1.160061 1.166702 1.177495 1.187516 1.212074 1.223773 1.241624 1.264305 1.276972 1.279555 1.298496 1.326351 1.353234 1.384696 1.387847 1.418996 1.468849 1.478538 1.496068 1.675256 1.758779 1.809594 22.299762 22.465492 22.504441 22.528898 22.556332 22.568313 22.599212 22.616123 22.628145 22.651480 22.665913 22.671161 22.687769 22.703144 22.715712 22.739416 22.747585 22.777213 22.810141 22.849212 31.594298 41.531642 41.557394 29.116974 29.116732 22.048626 15.958491 15.954507 15.954072 15.957943 15.957664 15.958159 15.952988 15.953435 15.952802 15.953482 15.952937 15.953610 15.955832 15.955718 15.954334 15.955589 15.955034 15.958456 15.953872 15.957796 2.459481 2.658963 1.654234 1.542495 1.514776 1.479088 1.534464 1.592217 1.528704 1.592694 1.612092 1.656017 1.664615 1.491101 1.519796 1.476088 1.561511 1.460730 1.529781 1.499996 1.582505 1.521031 1.354740 1.299991 1.179561 1.185554 1.182255 1.306602 1.193313 1.168562 1.379019 1.195586 1.416482 1.211315 1.270288 1.207543 1.274131 1.308334 1.301993 1.239363 1.308507 1.264760 1.457081 1.271437 1.669111 1.488686 1.605308 1.342804 1.319977 1.738533 1.263151 1.529909 1.584839 1.494346 1.559216 1.359174 1.177375 1.399599 1.718561 1.669133 1.484167 1.458202 1.646966 1.553623 1.952490 1.217575 1.659531 1.389586 1.326876 1.269626 1.435760 1.387359 1.150280 1.319235 1.329504 1.322265 1.146255 1.558755 1.498559 1.203448 1.270667 1.394586 1.542475 1.163380 1.508413 1.273288 1.192949 1.336889 1.279765 1.493241 1.160624 1.226741 1.578010 1.632768 1.297426 1.539571 1.401446 1.430993 1.156484 1.321998 1.452090 1.332143 1.446519 1.720776 1.721770 1.471953 1.442396 1.312374 1.480939 1.577395 1.816075 1.379635 1.557618 1.501200 1.479732 1.390765 1.567659 1.665486 1.854751 1.770571 1.618149 1.582517 1.561086 1.505002 1.731088 2.084917 1.885894 1.849914 1.665002 2.152724 1.666708 2.369729 2.050047 1.854742 1.907560 1.576501 1.975948 1.655856 1.984564 2.185614 2.097268 2.266589 2.200227 1.920061 2.176128 1.886486 2.108288 2.124584 2.075267 1.930110 1.965472 1.870192 2.067960 1.728540 2.275808 2.011921 2.153973 2.033405 1.928552 2.216347 2.297402 2.889261 2.170153 2.078094 2.656705 2.538697 2.887658 2.338242 2.402914 2.091694 2.533769 2.462834 2.472825 2.403526 2.246719 2.337779 2.667994 2.429999 2.607205 2.461855 2.777534 2.927802 2.884410 2.752571 2.569264 2.865499 2.819215 2.830730 2.851266 2.957148 2.890461 2.846600 2.894105 2.721631 2.895050 2.671349 2.594514 2.754803 2.743143 2.804184 2.836478 2.739233 2.686199 2.722290 2.920530 2.799872 2.835189 2.694094 2.764390 2.699301 2.709269 2.885471 2.987180 2.755003 2.933574 3.105082 2.843216 2.957850 3.117990 2.725784 2.821656 3.027234 2.999663 3.024099 2.963082 2.947939 2.965975 4.128347 5.051363 5.322411 57.410039 57.406647 57.389894 57.411271 57.412903 57.412493 57.404305 57.406180 57.402940 57.406582 57.399473 57.384135 57.395456 57.388736 57.406262 57.394525 57.401090 57.398411 57.382241 57.391754 80.071076 105.845615 105.840653 9.748351435924D+02 PT4391.100S 2017-11-23T01:32:05.000+01:00 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.453020 -0.316151 -0.153723 -0.156135 0.055680 -0.667212 -0.383278 0.435482 -0.583792 0.119978 0.401274 -0.307660 0.140492 -0.620244 -0.059685 -0.390572 0.229187 -0.472474 -0.348030 -0.242395 -0.284039 -0.690136 -0.523707 0.215660 0.213682 0.245744 0.203272 0.197495 0.233377 0.206288 0.185921 0.196325 0.252672 0.196886 0.196923 0.241627 0.291599 0.225744 0.227745 0.243053 0.211957 0.204187 0.384374 0.226886 0.239735 0.229008 0.00000 -9.95897 -9.92704 -9.91436 -9.91193 -9.91085 -9.90561 -9.90443 -9.90403 -9.90328 -9.90229 -9.89445 -9.89396 -9.89175 -9.89056 -9.88938 -9.88783 -9.88543 -9.87090 -0.98594 -0.95368 -0.84107 -0.78577 -0.76491 -0.72103 -0.71287 -0.69065 -0.68538 -0.66600 -0.65072 -0.64704 -0.61524 -0.59621 -0.56939 -0.55958 -0.55057 -0.52979 -0.51433 -0.49864 -0.49414 -0.48487 -0.46161 -0.44690 -0.44032 -0.42414 -0.42224 -0.41086 -0.40111 -0.39417 -0.39384 -0.39250 -0.38629 -0.38427 -0.37081 -0.36063 -0.35672 -0.35305 -0.34352 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AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216074 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12419.inp" -scrdir="/scratch/" chk=000216074-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 000216074 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000064 0.059134 0.021159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.297071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.1825887741 276 644 276 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.607813 0.000000 6.255884 6.551858 0.000000 5.007348 5.753404 1.489738 0.000000 3.755209 4.220933 2.526571 1.535524 0.000000 5.127859 6.345312 2.520729 1.548044 2.479646 0.000000 6.480319 6.246173 1.483672 2.463576 2.832025 3.825189 0.000000 4.231967 3.776936 2.882305 2.575522 1.411240 3.688001 2.512525 0.000000 5.750698 5.053478 2.473624 2.985188 2.541076 4.235746 1.533064 1.519139 0.000000 2.469325 3.689298 3.833019 2.538328 1.440461 2.856319 4.256666 2.484109 3.874373 0.000000 4.345204 6.117569 3.830743 2.495418 2.904234 1.518275 4.953521 4.292600 5.214805 2.503294 0.000000 7.486921 7.979594 1.490300 2.484976 3.851015 3.113584 2.447578 4.334661 3.792645 5.020114 4.405855 0.000000 2.976369 4.912338 4.335663 2.869145 2.528208 2.536220 5.117008 3.831688 5.065813 1.489332 1.431359 5.205210 0.000000 3.709564 2.513046 4.299420 3.874715 2.452564 4.820898 3.807097 1.419529 2.541600 2.868470 5.147735 5.753660 4.356014 0.000000 1.404105 2.360818 4.967671 3.833838 2.445365 4.213259 5.102748 2.829755 4.348819 1.417232 3.788965 6.269720 2.554592 2.458062 0.000000 8.725594 9.012189 2.530793 3.809333 5.041859 4.217596 3.197365 5.284354 4.422001 6.283505 5.644902 1.546794 6.530325 6.667881 7.468147 0.000000 2.413527 1.415899 5.145938 4.347189 2.812281 5.018168 4.915667 2.432922 3.822997 2.468018 4.936398 6.567088 3.852199 1.399411 1.423495 7.623057 0.000000 5.271002 7.325428 4.938419 3.722780 4.306413 2.556061 6.169279 5.700747 6.572142 3.805366 1.411649 5.193384 2.462056 6.539956 4.983012 6.361185 6.232053 0.000000 2.845901 5.260137 5.715019 4.230737 3.826747 3.836797 6.442227 5.031821 6.358046 2.565046 2.453257 6.497770 1.422572 5.307817 3.083314 7.866078 4.499369 2.816964 0.000000 5.198328 7.557501 6.185456 4.853626 5.176458 3.856822 7.304453 6.564243 7.608623 4.342517 2.458261 6.491544 2.854335 7.203699 5.272283 7.727620 6.647095 1.413409 2.449421 0.000000 4.136385 6.633741 6.503620 5.048982 4.975076 4.349360 7.412540 6.275615 7.508287 3.850889 2.831349 7.047585 2.464880 6.668626 4.477701 8.385967 5.897327 2.439258 1.410970 1.413095 0.000000 8.808145 9.175274 3.111703 4.200211 5.337961 4.133028 4.049796 5.635939 4.917353 6.456944 5.611646 2.571172 6.618221 6.950166 7.618502 1.542575 7.822291 6.242729 7.963642 7.655076 8.411524 0.000000 4.066740 1.461627 7.223385 6.671346 5.153121 7.405902 6.674422 4.346567 5.314794 4.922276 7.374356 8.680039 6.251696 2.929204 3.710997 9.571743 2.461707 8.643975 6.697362 8.964248 8.080259 9.759204 0.000000 5.216650 6.144393 2.151885 1.125357 2.152707 2.165180 2.877411 3.210711 3.636032 2.858323 2.639924 2.665053 2.942062 4.419539 4.154866 4.180711 4.780233 3.668232 4.100873 4.655954 4.823517 4.837881 7.119003 0.000000 6.182566 7.440709 2.743986 2.206715 3.463413 1.103619 4.193257 4.596128 4.892707 3.924072 2.160359 2.778175 3.435288 5.821096 5.302014 3.749410 6.100130 2.656010 4.598249 4.058678 4.844932 3.614492 8.478914 2.576208 0.000000 5.152285 6.172062 2.796605 2.163672 2.674300 1.108968 4.037604 3.641577 4.159907 3.065100 2.181895 3.591558 2.988103 4.668831 4.230218 4.392180 4.898535 3.178657 4.291963 4.429478 4.871755 3.976076 7.154612 3.074854 1.780190 0.000000 7.548624 7.165730 2.111885 3.405688 3.899934 4.620790 1.104425 3.467231 2.173282 5.334811 5.876363 2.576692 6.161739 4.671730 6.160571 2.794459 5.879133 7.023992 7.506131 8.226467 8.428365 3.768138 7.454718 3.803787 4.808234 4.755381 0.000000 6.483941 6.311603 2.159964 2.719681 3.048642 4.225768 1.121123 2.838525 2.183537 4.339572 5.124254 2.812546 5.158174 4.013563 5.158024 3.806113 5.018532 6.294071 6.361053 7.312097 7.331274 4.883252 6.774214 2.691126 4.590307 4.669237 1.791668 0.000000 6.200816 5.428697 2.761778 3.463865 3.108809 4.425021 2.157966 2.163229 1.108086 4.385570 5.546626 4.039900 5.528073 3.005635 4.831416 4.343227 4.268330 6.876830 6.868747 7.989069 7.977866 4.538293 5.595652 4.320326 5.028492 4.087020 2.444202 3.086697 0.000000 6.218663 5.122243 3.432788 3.954530 3.388098 5.290528 2.176105 2.169104 1.107467 4.607292 6.184001 4.609753 5.895343 2.703987 4.850953 5.163233 4.071452 7.550942 7.101412 8.520859 8.316007 5.792924 5.123884 4.436263 5.946282 5.254454 2.540347 2.475878 1.783965 0.000000 7.437081 8.278792 2.124461 2.539884 4.059684 2.655336 3.369431 4.844779 4.588726 4.990845 3.833529 1.104692 4.856303 6.243888 6.345894 2.163386 6.866855 4.382540 6.064507 5.698597 6.417475 2.758453 9.126392 2.602419 2.002631 3.285975 3.651461 3.654863 4.820888 5.491582 0.000000 7.820953 8.267724 2.155818 2.965999 4.244878 3.852413 2.580972 4.666881 4.083508 5.397257 4.937325 1.119340 5.603439 6.047600 6.609025 2.192825 6.875118 5.689613 6.804141 6.879293 7.360220 3.526650 8.941194 2.750359 3.562982 4.496148 2.655444 2.505118 4.551459 4.706825 1.779878 0.000000 4.591437 2.815510 4.917875 4.750538 3.439628 5.768179 4.168087 2.177319 2.734552 3.963394 6.206990 6.352080 5.450559 1.094977 3.456718 7.109965 2.178954 7.607293 6.386066 8.296599 7.755498 7.416572 2.646837 5.306863 6.722613 5.549636 4.850961 4.398659 3.066726 2.508156 6.970497 6.606787 0.000000 8.967871 8.935029 2.767607 4.221255 5.227052 4.892664 2.906555 5.172819 4.047846 6.583100 6.335797 2.185485 7.053163 6.486130 7.638672 1.108032 7.588523 7.198252 8.424006 8.545246 9.081772 2.179817 9.333208 4.637477 4.613519 4.978690 2.163893 3.569259 3.916212 4.614074 3.083733 2.570308 6.765787 0.000000 9.611181 10.002021 3.461313 4.618775 5.954281 4.957453 4.075946 6.271701 5.413451 7.146541 6.293383 2.167471 7.263771 7.669598 8.384458 1.109016 8.602005 6.839805 8.534940 8.180008 8.935662 2.188332 10.587789 4.789547 4.316010 5.255364 3.610088 4.488439 5.406716 6.085035 2.520573 2.431450 8.121287 1.773774 0.000000 6.303089 8.248215 5.038142 4.064711 4.929794 2.757417 6.396581 6.286171 6.962171 4.670810 2.168358 5.024368 3.451201 7.258109 5.921032 6.027228 7.093883 1.097013 3.913954 2.179396 3.435413 5.802340 9.517393 4.047367 2.413550 3.335615 7.126780 6.593739 7.178888 7.985482 4.073220 5.581213 8.290771 6.967277 6.389755 0.000000 2.174248 4.676021 6.339054 4.875429 4.174673 4.708592 6.868235 5.180676 6.608345 2.792379 3.442110 7.243052 2.174974 5.177806 2.800090 8.631368 4.161439 3.907892 1.090972 3.435893 2.171101 8.785692 6.128279 4.737467 5.557451 5.089341 7.962563 6.719234 7.171996 7.225748 6.921558 7.486552 6.201500 9.095198 9.342781 5.004891 0.000000 6.191729 8.609292 7.074029 5.810237 6.241186 4.736146 8.252227 7.636627 8.635981 5.438302 3.449450 7.226483 3.950281 8.298168 6.348108 8.400379 7.732028 2.181611 3.444238 1.095949 2.183407 8.280924 10.027165 5.567614 4.751479 5.294970 9.131669 8.252047 8.994843 9.563178 6.339795 7.599164 9.390534 9.287222 8.754345 2.513309 4.343258 0.000000 4.547655 7.126088 7.567333 6.101365 5.943970 5.445143 8.424227 7.193251 8.480181 4.734064 3.927217 8.103383 3.452527 7.460673 5.148596 9.460703 6.560968 3.435547 2.172098 2.179989 1.095893 9.500866 8.586255 5.817666 5.921721 5.948690 9.456143 8.284162 8.979340 9.238398 7.465647 8.365242 8.528723 10.156069 9.985979 4.345715 2.494959 2.518422 0.000000 8.025006 8.287568 2.752857 3.759052 4.667311 3.677353 3.685245 4.880702 4.248158 5.769041 5.177579 2.785774 6.059555 6.116809 6.834020 2.180692 6.974140 5.964725 7.437980 7.359989 7.998322 1.104201 8.844301 4.600817 3.423052 3.284578 3.557635 4.657125 3.732245 5.184015 3.046711 3.842685 6.571675 2.559394 3.100018 5.666622 8.200952 8.072433 9.092302 0.000000 9.785530 10.009834 4.086525 5.260681 6.322170 5.206704 4.822967 6.481692 5.617394 7.473151 6.685087 3.534902 7.685464 7.745223 8.579221 2.202596 8.689268 7.287543 9.037171 8.700877 9.482328 1.105469 10.495083 5.911076 4.686495 4.957076 4.341468 5.689514 5.107856 6.400141 3.794497 4.373676 8.106777 2.500977 2.567286 6.796542 9.850476 9.294012 10.570719 1.795520 0.000000 8.880267 9.546986 3.558758 4.340913 5.601418 3.923349 4.741513 6.141229 5.644107 6.548236 5.286526 2.866822 6.459356 7.465935 7.795210 2.197363 8.186105 5.685787 7.720823 7.089261 7.990564 1.107094 10.263986 4.893805 3.177500 3.838994 4.628045 5.478291 5.338486 6.595249 2.604411 3.829060 8.051340 3.105048 2.526413 5.092575 8.629540 7.604324 9.059551 1.787566 1.788048 0.000000 0.996306 2.001195 6.909058 5.763137 4.390687 5.980038 6.980152 4.589237 6.077416 3.262150 5.298561 8.213628 3.949041 3.767881 1.947278 9.401543 2.370893 6.252461 3.821044 6.170119 5.073913 9.480094 3.389231 6.019600 7.057801 5.915996 8.017225 6.993142 6.491855 6.413428 8.249588 8.538256 4.468148 9.555775 10.326236 7.273880 3.059565 7.144470 5.393466 8.644271 10.417363 9.625675 0.000000 4.616564 2.124871 7.137189 6.687779 5.223842 7.623082 6.393844 4.283546 5.082556 5.177803 7.669119 8.546374 6.566710 2.918013 4.095756 9.446464 2.782852 8.976423 7.066568 9.341250 8.472431 9.796343 1.106863 7.034194 8.660118 7.480440 7.125432 6.366461 5.501351 4.691385 9.081861 8.683105 2.435236 9.127744 10.422535 9.834880 6.508582 10.418509 8.999836 8.948382 10.524060 10.366113 4.040447 0.000000 4.447849 2.052188 8.280496 7.656989 6.125382 8.313193 7.763718 5.409954 6.413769 5.731033 8.156477 9.735445 6.958834 4.000607 4.411527 10.649470 3.343849 9.360922 7.227662 9.554920 8.571329 10.805964 1.099930 8.072262 9.402150 8.052830 8.553311 7.835616 6.677918 6.211021 10.142981 9.994591 3.741644 10.427622 11.665961 10.278519 6.541394 10.587780 8.964254 9.874754 11.544701 11.281398 3.597318 1.805252 0.000000 4.580632 2.125500 7.061850 6.667663 5.198058 7.345151 6.524742 4.264387 5.062927 5.142012 7.486370 8.543637 6.505777 2.906931 4.068315 9.284198 2.768494 8.788676 7.108644 9.235504 8.474081 9.351328 1.106942 7.267964 8.393793 6.947526 7.212486 6.796480 5.130721 4.902469 9.031174 8.904968 2.441429 8.998197 10.339587 9.584973 6.666693 10.301744 9.062607 8.384704 10.007223 9.904871 3.988360 1.810181 1.806135 0.000000 C20H23NO2 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,16,20,21,18,19,9,12,7,6,14,11,8,13,4,17,5,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s3;s10s11;s8;s1s10;s12;s2s14s15;s11;s13;s18;s19s20;s16;s2;s4;s6;s6;s7;s7;s9;s9;s12;s12;s14;s16;s16;s18;s19;s20;s21;s22;s22;s22;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029396 0.2175998 0.1326873 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= 17020 NPrTT= 86457 LenC2= 14940 LenP2D= 47037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.11D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.464033367877 -979.568301336234 -0.104267968356 -979.777451141879 -0.209149805645 -979.798424723988 -0.020973582109 -979.819396116548 -0.020971392561 -979.821366063142 -0.001969946593 -979.821480099566 -0.000114036425 -979.821497599399 -0.000017499832 -979.821500437744 -0.000002838346 -979.821618952213 -0.000118514469 -979.821619218980 -0.000000266767 -979.821619353516 -0.000000134536 -979.821619614707 -0.000000261191 -979.821619638536 -0.000000023829 -979.821619639149 -0.000000000613 -979.821619639292 -0.000000000143 -979.821619639349 -0.000000000057 -979.821619639315 0.000000000034 -979.821619639 18 9.748352348352e+02 -6.127366572785e+03 2.249527129536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272964. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.14D+02 1.39D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.83D+02 2.28D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 6.44D-01 7.05D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.66D-04 1.08D-03. 80 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.06D-08 1.17D-05. 8 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.27D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.13D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.586 11.288 298.973 2.630 -1.521 132.398 496.963 17.339 549.712 10.583 -7.170 225.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5575.900S 2017-11-23T01:55:32.000+01:00 -18.80637 -18.78150 -13.98392 -9.96182 -9.96150 -9.95897 -9.92705 -9.91436 -9.91193 -9.91084 -9.90560 -9.90443 -9.90403 -9.90328 -9.90228 -9.89444 -9.89396 -9.89174 -9.89056 -9.88938 -9.88783 -9.88542 -9.87090 -0.98594 -0.95368 -0.84107 -0.78577 -0.76491 -0.72103 -0.71287 -0.69065 -0.68538 -0.66599 -0.65072 -0.64704 -0.61524 -0.59621 -0.56939 -0.55957 -0.55057 -0.52979 -0.51433 -0.49863 -0.49414 -0.48487 -0.46161 -0.44689 -0.44032 -0.42414 -0.42224 -0.41086 -0.40111 -0.39417 -0.39384 -0.39250 -0.38629 -0.38427 -0.37081 -0.36063 -0.35672 -0.35305 -0.34352 -0.34123 -0.33615 -0.32919 -0.32019 -0.31601 -0.31362 -0.30443 -0.30251 -0.29255 -0.28935 -0.28898 -0.28258 -0.27858 -0.27106 -0.26466 -0.26176 -0.23269 -0.20723 -0.18636 -0.17505 -0.15952 -0.05342 -0.02312 -0.01341 0.00526 0.01899 0.07786 0.08691 0.08908 0.09173 0.09513 0.10113 0.10414 0.10593 0.11048 0.12060 0.12504 0.12924 0.13275 0.13987 0.14345 0.14481 0.15034 0.15690 0.15852 0.16236 0.16411 0.17055 0.17326 0.17782 0.17956 0.18632 0.19216 0.19650 0.20094 0.20277 0.20848 0.21231 0.21446 0.21959 0.22470 0.22622 0.23888 0.24092 0.24507 0.24941 0.25789 0.26452 0.26755 0.27566 0.28329 0.28785 0.29075 0.29455 0.29826 0.30523 0.30795 0.31329 0.31627 0.32374 0.32925 0.33306 0.34012 0.34356 0.35188 0.35684 0.36359 0.37024 0.37583 0.38229 0.38670 0.38875 0.39259 0.39730 0.40016 0.40445 0.40561 0.41064 0.42191 0.42741 0.43339 0.43842 0.44511 0.44566 0.45298 0.46177 0.47091 0.47943 0.48541 0.49557 0.49862 0.50402 0.51473 0.51834 0.53196 0.54301 0.55666 0.56856 0.57749 0.58933 0.59824 0.60627 0.61049 0.62599 0.63606 0.64145 0.64366 0.66743 0.67182 0.67586 0.69401 0.71984 0.73953 0.76304 0.76950 0.77759 0.78884 0.81951 0.82351 0.84354 0.85019 0.87958 0.88773 0.89215 0.91235 0.91364 0.93328 0.94213 0.94563 0.96375 0.96967 0.98403 0.99690 1.00377 1.01703 1.02705 1.03411 1.04352 1.05328 1.07308 1.07553 1.08541 1.09361 1.10489 1.11987 1.12230 1.13712 1.14380 1.14941 1.16009 1.16669 1.17749 1.18750 1.21205 1.22378 1.24163 1.26430 1.27696 1.27955 1.29845 1.32634 1.35324 1.38471 1.38784 1.41898 1.46885 1.47855 1.49607 1.67523 1.75877 1.80958 22.29977 22.46550 22.50444 22.52890 22.55633 22.56831 22.59922 22.61612 22.62815 22.65148 22.66592 22.67116 22.68777 22.70315 22.71572 22.73942 22.74759 22.77722 22.81014 22.84922 31.59428 41.53164 41.55739 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.452593 -0.336876 -0.142514 -0.161840 0.062123 -0.658838 -0.397627 0.423113 -0.571703 0.129433 0.390560 -0.324312 0.144748 -0.611985 -0.059347 -0.377093 0.225810 -0.460536 -0.355790 -0.243581 -0.267311 -0.673224 -0.519003 0.211020 0.217084 0.242426 0.210995 0.193443 0.233701 0.205418 0.193827 0.195119 0.249023 0.195445 0.195437 0.234086 0.288662 0.223116 0.223708 0.239795 0.208212 0.196696 0.386548 0.225921 0.241961 0.226743 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 O O N C C C C C C C C C C C C C C C C C C C C -0.066045 -0.336876 -0.142514 0.049180 0.062123 -0.199328 0.006811 0.423113 -0.132584 0.129433 0.390560 0.064635 0.144748 -0.362962 -0.059347 0.013789 0.225810 -0.226450 -0.067128 -0.020465 -0.043603 -0.028521 0.175621 0.00000 -2.06755918e-01 -1.44502626e+00 -1.89063504e-01 2.79585661e+02 1.12881614e+01 2.98972558e+02 2.62968461e+00 -1.52123743e+00 1.32397943e+02 -9.8412 -5.2045 -3.2229 0.0003 0.0005 0.0007 23.9448 35.0048 51.4043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8399 34.9153 51.4036 73.0779 90.4487 100.1079 117.2792 136.5152 152.9900 188.5624 195.8671 219.6149 232.7813 241.8981 260.5514 277.4655 294.1919 317.9727 331.1002 336.5928 358.9858 381.8414 398.1980 410.7138 441.4921 451.6655 467.2388 494.6199 525.1890 530.2480 536.6744 544.0765 588.5396 605.4158 631.8034 650.3069 676.0038 709.3544 737.4901 746.5648 751.5308 785.3302 795.2795 805.2865 827.6229 847.4345 856.3789 864.5860 879.7903 907.4166 931.4330 951.9020 956.0902 988.4830 989.1142 992.3865 1024.7120 1041.0104 1045.1328 1073.5267 1090.9408 1094.0932 1100.0976 1101.8768 1117.0534 1130.2211 1151.3727 1157.7069 1160.5616 1176.2045 1178.9809 1198.5908 1212.2547 1222.0362 1230.9286 1247.1106 1261.3519 1266.4330 1275.4251 1288.7062 1297.4685 1303.6889 1316.9685 1328.7016 1340.7617 1344.6502 1363.0806 1375.0280 1378.5228 1389.0762 1403.1094 1430.6378 1441.6104 1446.8159 1449.7707 1456.6535 1461.0950 1463.0075 1463.1926 1468.9084 1476.5202 1476.9233 1479.8339 1489.6342 1497.6178 1579.2113 1604.3897 1610.4335 1618.0678 2792.1783 2844.1676 2863.2547 2965.3153 2973.2009 2973.8089 2977.9151 2978.2629 3019.7325 3027.3392 3043.1867 3046.7801 3054.8289 3056.4014 3068.8307 3086.3912 3114.4372 3125.8866 3130.2331 3142.7904 3153.0906 3194.2436 3471.6117 2.9147 3.9279 3.5971 3.7991 3.0201 3.3331 3.6934 3.1529 3.5562 1.7156 1.8827 1.5454 2.0236 3.1287 3.3129 2.6046 2.8475 4.1391 4.5244 4.4688 4.2110 3.7477 2.5054 4.5163 3.1215 3.7789 3.2521 3.4511 2.3333 1.2438 3.7979 4.0166 4.1947 4.4892 5.6332 5.5246 4.2914 3.4067 2.8680 2.2649 1.7113 2.6241 2.9151 2.5459 2.1059 1.6866 3.2821 2.3411 1.5064 1.4856 3.0375 1.7382 1.9813 1.9025 1.4130 2.9063 3.0878 1.9428 2.2929 2.3874 3.0528 2.3565 2.7848 2.3780 1.2560 2.0869 1.9655 1.3205 1.5300 1.1770 1.9186 1.4957 1.6819 1.9664 1.8937 1.3981 1.3974 1.2942 2.2041 1.4004 1.6930 1.4896 1.6813 1.8361 1.5183 1.7533 1.3627 2.3441 1.7660 1.4820 2.8943 2.6541 1.4076 1.5038 1.3016 1.5021 2.5146 1.1022 1.0627 1.0629 1.1129 1.1206 1.0919 1.0586 2.8933 6.4221 7.7814 6.5671 7.2555 1.0783 1.0720 1.0714 1.0324 1.0582 1.0436 1.0640 1.0549 1.0977 1.1001 1.0878 1.0908 1.1043 1.0944 1.0986 1.1000 1.0866 1.1001 1.0902 1.0910 1.0984 1.0941 1.0640 0.0010 0.0028 0.0056 0.0120 0.0146 0.0197 0.0299 0.0346 0.0490 0.0359 0.0426 0.0439 0.0646 0.1079 0.1325 0.1181 0.1452 0.2466 0.2922 0.2983 0.3197 0.3219 0.2341 0.4489 0.3585 0.4542 0.4183 0.4975 0.3792 0.2060 0.6445 0.7005 0.8561 0.9695 1.3249 1.3765 1.1554 1.0100 0.9191 0.7438 0.5695 0.9535 1.0863 0.9727 0.8499 0.7136 1.4182 1.0311 0.6870 0.7207 1.5526 0.9280 1.0671 1.0953 0.8145 1.6864 1.9103 1.2405 1.4757 1.6211 2.1406 1.6620 1.9857 1.7011 0.9234 1.5706 1.5352 1.0428 1.2142 0.9594 1.5713 1.2660 1.4563 1.7302 1.6905 1.2812 1.3099 1.2230 2.1124 1.3702 1.6792 1.4917 1.7181 1.9098 1.6081 1.8678 1.4917 2.6112 1.9773 1.6848 3.3572 3.2006 1.7235 1.8546 1.6118 1.8779 3.1629 1.3899 1.3404 1.3513 1.4295 1.4402 1.4089 1.3840 3.8234 9.4364 11.8013 10.0347 11.1921 4.9532 5.1094 5.1750 5.3487 5.5116 5.4375 5.5593 5.5128 5.8973 5.9404 5.9353 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