Gaussian 09 GINC-KIMIK2031 CBGUSER 000216080 EM64L-G09RevD.01 23-Nov-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 326.28489999999977 0 1 AuxInfo=1/0/N:21,26,27,15,16,22,24,23,25,11,12,17,19,18,20,3,4,8,5,6,7,9,2,13,14,10,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,24.3,25.3/rA:56NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s1;s7;s2;s8;s9;s9;s10;s10;s11;s12;s13;s14;s13;s14;s15s16;s17;s18;s19;s20;s22s24;s23s25;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5348.inp" -scrdir="/scratch/" chk=000216080.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 000216080 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 5 6 7 3 4 9 28 5 29 30 6 31 32 33 34 35 36 8 37 38 10 39 40 11 12 13 14 41 15 42 16 43 17 19 18 20 21 44 21 45 22 46 23 47 24 48 25 49 50 26 51 27 52 26 53 27 54 55 56 1.5005 1.5009 1.5007 1.5418 1.5417 1.5135 1.1198 1.5365 1.1047 1.1083 1.5369 1.1085 1.1048 1.1125 1.1113 1.111 1.1125 1.5388 1.1136 1.1101 1.5422 1.109 1.1078 1.4034 1.4037 1.5176 1.5175 1.1245 1.3978 1.0881 1.3969 1.0891 1.4054 1.4019 1.4033 1.4031 1.3979 1.0885 1.3987 1.0886 1.3964 1.0884 1.3979 1.0876 1.3984 1.0889 1.3969 1.089 1.0874 1.3989 1.0887 1.3979 1.0885 1.3974 1.0888 1.3988 1.0888 1.0875 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 5 5 6 3 3 3 4 4 9 2 2 2 5 5 29 2 2 2 6 6 31 1 1 1 3 3 33 1 1 1 4 4 35 1 1 1 8 8 37 7 7 7 10 10 39 2 2 11 8 8 8 13 13 14 9 9 15 9 9 16 10 10 17 10 10 18 11 11 21 12 12 21 13 13 22 14 14 23 13 13 24 14 14 25 15 15 16 17 17 26 18 18 27 19 19 26 20 20 27 22 22 24 23 23 25 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 7 4 9 28 9 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 8 37 38 37 38 38 10 39 40 39 40 40 11 12 12 13 14 41 14 41 41 15 42 42 16 43 43 17 19 19 18 20 20 21 44 44 21 45 45 22 46 46 23 47 47 24 48 48 25 49 49 16 50 50 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 110.9169 110.9463 110.6039 109.311 111.0691 108.0912 111.0783 108.0923 109.1029 110.6858 110.3526 109.9717 110.0324 109.3452 106.356 110.8135 109.9637 110.3502 109.2787 109.9844 106.3463 109.8892 107.7047 112.8101 109.3819 110.0618 106.8777 109.8343 112.8758 107.6762 110.0632 109.1968 107.075 108.5215 109.1321 113.2075 108.8765 110.6055 106.4041 111.5315 108.9139 110.2445 110.8894 109.4895 105.606 119.6461 121.1279 119.226 112.6709 111.1588 106.956 109.8147 107.3488 108.7065 120.3126 120.1109 119.5765 120.3221 119.8677 119.8102 118.5291 122.2576 119.2107 119.5388 121.0436 119.4163 120.2225 119.8169 119.9606 120.2307 119.8405 119.9288 120.3523 120.0066 119.6393 120.1913 120.2252 119.5834 120.2616 120.3767 119.3617 120.1976 119.9054 119.8958 119.686 120.1747 120.1392 120.2092 119.8518 119.939 120.2298 119.8103 119.9598 120.3257 119.7144 119.9599 120.2534 119.808 119.9386 119.6392 120.147 120.2137 119.7115 120.1699 120.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 9 9 9 28 28 28 3 3 3 9 9 9 28 28 28 3 3 4 4 28 28 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 2 2 12 12 2 2 11 11 8 8 14 14 41 41 8 8 13 13 41 41 9 9 42 42 9 9 43 43 10 10 19 19 10 10 17 17 10 10 20 20 10 10 18 18 11 11 44 44 12 12 45 45 13 13 46 46 14 14 47 47 13 13 48 48 14 14 49 49 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 3 33 34 3 33 34 4 35 36 4 35 36 8 37 38 8 37 38 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 11 12 11 12 11 12 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 10 39 40 10 39 40 10 39 40 13 14 41 13 14 41 13 14 41 15 42 15 42 16 43 16 43 17 19 17 19 17 19 18 20 18 20 18 20 21 44 21 44 21 45 21 45 22 46 22 46 24 48 24 48 23 47 23 47 25 49 25 49 16 50 16 50 15 50 15 50 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 56 -60.1643 -179.2391 63.0585 176.4898 57.415 -60.2874 60.0129 -63.2175 178.8172 -176.4445 60.3251 -57.6403 -80.8601 160.6262 42.3335 155.6143 37.1006 -81.1921 -55.9674 -178.0139 64.9607 -178.8816 59.0719 -57.9534 61.4615 -60.585 -177.6103 55.926 -64.9967 177.9962 178.8346 57.912 -59.0952 -61.5024 177.575 60.5679 -118.9361 61.0522 119.174 -60.8376 0.1155 -179.8961 58.1786 176.2197 -66.6428 -179.5875 -61.5464 55.5911 -63.1204 54.9207 172.0582 -57.9873 66.8802 -175.8515 63.3397 -171.7927 -54.5245 179.7289 -55.4035 61.8648 -178.6713 -55.9617 59.4723 -59.9962 62.7134 178.1475 56.5819 179.2915 -65.2745 -170.8424 65.4058 -53.1192 67.5863 -56.1654 -174.6904 -48.5507 -172.3025 69.1725 179.9878 -0.0135 -0.0008 179.9979 -179.989 0.019 -0.0006 -179.9926 149.9262 -30.6635 -85.5809 93.8294 32.4348 -148.1549 -111.6798 67.8872 122.9562 -57.4768 5.7859 -174.647 0.0006 179.9992 -179.998 0.0006 0.0021 -179.9951 179.9941 -0.0032 179.7576 0.2448 0.3289 -179.1838 -179.8293 0.1647 -0.4229 179.5711 179.4878 -0.6662 -0.0864 179.7597 -179.4671 0.9161 0.1004 -179.5163 0.0009 179.9991 -179.9977 0.0005 -0.0022 179.9996 179.995 -0.0032 -0.0143 -179.9284 179.5002 -0.4139 -0.0156 179.9037 -179.8626 0.0567 0.2038 -179.8686 -179.7902 0.1374 -0.0126 -179.9283 179.6042 -0.3115 -0.2085 179.9154 179.7055 -0.1706 0.1038 179.9778 -179.8154 0.0586 0.1143 179.9903 -179.8132 0.0629 -0.0898 -179.9638 179.8258 -0.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122919 LenC2= 19094 LenP2D= 57615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.28D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00154 0.00375 0.00465 0.00490 0.00494 0.00538 0.00557 0.00798 0.01411 0.01437 0.01452 0.01521 0.02005 0.02047 0.02054 0.02079 0.02079 0.02083 0.02087 0.02088 0.02090 0.02101 0.02104 0.02107 0.02109 0.02110 0.02111 0.02114 0.02115 0.02115 0.02117 0.02117 0.02119 0.02119 0.02120 0.02123 0.02131 0.02911 0.03513 0.03789 0.04210 0.04332 0.04443 0.04569 0.04789 0.04859 0.04939 0.05210 0.05377 0.05428 0.05751 0.05819 0.06159 0.06642 0.07403 0.07994 0.08080 0.08304 0.08642 0.09001 0.09109 0.09247 0.09486 0.12180 0.12549 0.12761 0.13679 0.15823 0.15928 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16033 0.16041 0.16213 0.16508 0.18441 0.19297 0.19896 0.20518 0.21988 0.21994 0.22000 0.22002 0.22005 0.22029 0.22331 0.23225 0.23457 0.23552 0.23620 0.24681 0.25092 0.26424 0.27035 0.27513 0.27810 0.28317 0.28621 0.28973 0.29556 0.30822 0.31098 0.31610 0.31707 0.31989 0.32122 0.32298 0.32415 0.32419 0.32463 0.32520 0.32630 0.32776 0.32792 0.33023 0.33168 0.33205 0.33558 0.34313 0.34934 0.34953 0.34958 0.34960 0.34968 0.34978 0.34985 0.35017 0.35030 0.35057 0.35106 0.35112 0.35136 0.35165 0.35567 0.41531 0.41602 0.41629 0.41675 0.41806 0.42180 0.44950 0.45193 0.45268 0.45509 0.45555 0.45806 0.45840 0.45931 0.46032 0.46088 0.46104 0.49375 RFO step: Lambda=-2.67861464D-08. 1 2 3 0.00166015 0.00000110 0.00000000 0.00000049 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.80517 2.80669 2.80398 2.93637 2.93735 2.88439 2.10009 2.91303 2.09184 2.09105 2.91094 2.09127 2.09164 2.08723 2.12492 2.12392 2.08983 2.91472 2.08989 2.12274 2.94038 2.09064 2.09234 2.68035 2.68518 2.90675 2.90814 2.09897 2.67215 2.07406 2.66805 2.07299 2.68429 2.67903 2.67863 2.68206 2.67064 2.07151 2.67388 2.07164 2.66590 2.07384 2.67294 2.07427 2.67379 2.06923 2.66753 2.07231 2.07094 2.67469 2.07132 2.67044 2.07141 2.66857 2.07157 2.67465 2.07145 2.07080 2.07085 1.93008 1.97285 1.95908 1.89708 1.96608 1.87385 1.96480 1.87351 1.88406 1.94079 1.91958 1.91196 1.91390 1.89964 1.87673 1.93962 1.91135 1.92036 1.89822 1.91543 1.87766 1.94250 1.90388 1.93121 1.91070 1.90479 1.86925 1.93978 1.94118 1.89083 1.90248 1.91656 1.87173 1.96585 1.88051 1.94745 1.89571 1.91009 1.86030 1.96687 1.88067 1.92134 1.92925 1.89235 1.87115 2.10732 2.11420 2.06166 1.97826 1.94056 1.86586 1.93913 1.86815 1.86521 2.11472 2.07964 2.08883 2.11123 2.08993 2.08203 2.07462 2.14640 2.06197 2.10803 2.10706 2.06782 2.09584 2.09251 2.09483 2.09932 2.09145 2.09241 2.11554 2.07873 2.08888 2.11094 2.08334 2.08890 2.10978 2.09663 2.07677 2.10808 2.08465 2.09030 2.08360 2.10014 2.09945 2.09579 2.09235 2.09505 2.09553 2.09241 2.09525 2.10063 2.08892 2.09364 2.09904 2.09121 2.09292 2.08266 2.09987 2.10066 2.08494 2.09927 2.09897 -1.03479 3.13833 1.08628 3.03513 0.92507 -1.12698 1.03876 -1.08438 -3.13731 -3.02354 1.13650 -0.91643 -1.32309 2.86965 0.83331 2.76228 0.67183 -1.36451 -0.93722 -3.06071 1.16329 -3.12713 1.03256 -1.02662 1.08423 -1.03927 -3.09845 0.94192 -1.15568 3.06710 3.13258 1.03498 -1.02543 -1.07975 3.10584 1.04543 -2.07481 1.06843 2.05571 -1.08424 -0.00896 3.13428 0.99843 3.10448 -1.13796 3.12523 -1.05190 0.98884 -1.10935 0.99671 3.03745 -1.00665 1.13892 -3.09853 1.09871 -3.03891 -0.99317 -3.13470 -0.98914 1.05661 3.14044 -1.00959 1.02555 -1.06112 1.07204 3.10718 0.96343 3.09658 -1.15146 -2.97842 1.10551 -0.92431 1.19922 -1.00003 -3.02985 -0.84710 -3.04635 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-0.00001 0.00031 0.00029 -0.00003 -0.00005 -0.00040 -0.00033 -0.00034 -0.00027 -0.00043 -0.00035 -0.00007 -0.00004 -0.00021 -0.00018 -0.00018 -0.00015 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00005 0.00003 -0.00006 -0.00010 -0.00013 -0.00017 0.00008 0.00017 0.00015 0.00024 0.00002 0.00004 0.00000 0.00001 0.00001 0.00004 0.00004 0.00007 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00005 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00014 -0.00014 -0.00004 -0.00003 -0.00007 -0.00006 0.00010 0.00009 0.00011 0.00010 0.00003 0.00001 0.00003 0.00001 -0.00008 -0.00007 -0.00008 -0.00007 0.00001 0.00003 0.00000 0.00002 2.80502 2.80658 2.80381 2.93645 2.93736 2.88434 2.10009 2.91308 2.09183 2.09104 2.91096 2.09126 2.09162 2.08725 2.12497 2.12396 2.08984 2.91476 2.08990 2.12278 2.94036 2.09063 2.09232 2.68033 2.68521 2.90667 2.90823 2.09900 2.67214 2.07406 2.66801 2.07298 2.68423 2.67906 2.67859 2.68208 2.67061 2.07150 2.67388 2.07163 2.66591 2.07384 2.67294 2.07426 2.67376 2.06922 2.66751 2.07229 2.07093 2.67465 2.07131 2.67040 2.07141 2.66858 2.07156 2.67465 2.07144 2.07079 2.07085 1.93012 1.97293 1.95933 1.89708 1.96591 1.87382 1.96502 1.87344 1.88411 1.94073 1.91956 1.91190 1.91388 1.89974 1.87680 1.93955 1.91145 1.92033 1.89816 1.91544 1.87773 1.94259 1.90395 1.93127 1.91069 1.90467 1.86915 1.93979 1.94121 1.89088 1.90246 1.91656 1.87165 1.96588 1.88061 1.94749 1.89571 1.91005 1.86014 1.96681 1.88073 1.92127 1.92928 1.89246 1.87106 2.10736 2.11419 2.06163 1.97841 1.94056 1.86580 1.93907 1.86818 1.86515 2.11474 2.07963 2.08881 2.11124 2.08991 2.08203 2.07472 2.14633 2.06195 2.10808 2.10701 2.06783 2.09585 2.09249 2.09484 2.09932 2.09145 2.09241 2.11556 2.07875 2.08884 2.11093 2.08335 2.08890 2.10978 2.09664 2.07675 2.10808 2.08464 2.09030 2.08358 2.10015 2.09945 2.09579 2.09231 2.09508 2.09554 2.09240 2.09525 2.10064 2.08892 2.09362 2.09903 2.09122 2.09291 2.08264 2.09989 2.10065 2.08494 2.09926 2.09898 -1.03470 3.13833 1.08631 3.03478 0.92463 -1.12739 1.03876 -1.08438 -3.13727 -3.02321 1.13683 -0.91606 -1.32367 2.86898 0.83274 2.76137 0.67083 -1.36540 -0.93721 -3.06063 1.16335 -3.12728 1.03248 -1.02673 1.08414 -1.03928 -3.09849 0.94203 -1.15550 3.06716 3.13263 1.03510 -1.02543 -1.07956 3.10610 1.04557 -2.07296 1.06993 2.05752 -1.08277 -0.00722 3.13567 0.99831 3.10451 -1.13813 3.12504 -1.05195 0.98859 -1.10942 0.99678 3.03732 -1.00675 1.13885 -3.09870 1.09864 -3.03894 -0.99331 -3.13472 -0.98912 1.05652 3.13910 -1.01089 1.02415 -1.06230 1.07089 3.10593 0.96204 3.09523 -1.15291 -2.97854 1.10536 -0.92435 1.19903 -1.00025 -3.02996 -0.84726 -3.04654 1.20693 -3.14003 0.00162 0.00030 -3.14124 3.14005 -0.00168 -0.00028 3.14118 2.84637 -0.31625 -1.23675 1.88382 0.79356 -2.36905 -1.83069 1.28554 2.23159 -0.93536 0.19942 -2.96753 -0.00023 -3.14146 3.14131 0.00009 0.00017 3.14152 -3.14128 0.00006 3.12356 -0.00884 0.00196 -3.13044 -3.12058 0.02713 0.00014 -3.13534 3.11363 -0.02936 -0.00317 3.13703 -3.11059 0.04995 0.00622 -3.11643 0.00012 -3.14115 3.14134 0.00007 -0.00009 3.14118 -3.14144 -0.00017 -0.00313 3.13918 3.12922 -0.01166 -0.00201 3.13920 3.14098 -0.00100 -0.00107 -3.14099 3.13447 -0.00545 -0.00411 -3.13856 3.11848 -0.01597 0.00214 -3.14109 -3.14017 -0.00022 0.00419 3.14052 -3.13702 -0.00069 -0.00007 -3.14002 3.13984 -0.00010 -0.00117 -3.13750 3.13328 -0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.006792 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.750162e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 5 6 7 3 4 9 28 5 29 30 6 31 32 33 34 35 36 8 37 38 10 39 40 11 12 13 14 41 15 42 16 43 17 19 18 20 21 44 21 45 22 46 23 47 24 48 25 49 50 26 51 27 52 26 53 27 54 55 56 1.4844 1.4852 1.4838 1.5539 1.5544 1.5264 1.1113 1.5415 1.107 1.1065 1.5404 1.1067 1.1068 1.1045 1.1245 1.1239 1.1059 1.5424 1.1059 1.1233 1.556 1.1063 1.1072 1.4184 1.4209 1.5382 1.5389 1.1107 1.414 1.0975 1.4119 1.097 1.4205 1.4177 1.4175 1.4193 1.4132 1.0962 1.415 1.0963 1.4107 1.0974 1.4145 1.0977 1.4149 1.095 1.4116 1.0966 1.0959 1.4154 1.0961 1.4131 1.0961 1.4121 1.0962 1.4154 1.0962 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 5 5 6 3 3 3 4 4 9 2 2 2 5 5 29 2 2 2 6 6 31 1 1 1 3 3 33 1 1 1 4 4 35 1 1 1 8 8 37 7 7 7 10 10 39 2 2 11 8 8 8 13 13 14 9 9 15 9 9 16 10 10 17 10 10 18 11 11 21 12 12 21 13 13 22 14 14 23 13 13 24 14 14 25 15 15 16 17 17 26 18 18 27 19 19 26 20 20 27 22 22 24 23 23 25 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 7 7 4 9 28 9 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 33 34 33 34 34 4 35 36 35 36 36 8 37 38 37 38 38 10 39 40 39 40 40 11 12 12 13 14 41 14 41 41 15 42 42 16 43 43 17 19 19 18 20 20 21 44 44 21 45 45 22 46 46 23 47 47 24 48 48 25 49 49 16 50 50 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 110.5856 113.036 112.2468 108.6947 112.6479 107.3639 112.5747 107.3442 107.9489 111.1992 109.9838 109.5473 109.6583 108.8414 107.5289 111.1323 109.5126 110.0284 108.76 109.7459 107.5821 111.2968 109.0841 110.6503 109.4749 109.1367 107.1 111.1413 111.2212 108.3364 109.004 109.8109 107.2424 112.6348 107.7451 111.5805 108.616 109.44 106.5874 112.6933 107.7544 110.0846 110.5381 108.4236 107.2089 120.7407 121.1347 118.1245 113.3461 111.1859 106.9062 111.1042 107.0372 106.8685 121.1648 119.1544 119.6809 120.9644 119.7442 119.2914 118.8671 122.9798 118.1424 120.7814 120.7256 118.4775 120.0827 119.8921 120.0252 120.2822 119.8313 119.8865 121.2114 119.1025 119.684 120.9479 119.3667 119.6853 120.8814 120.1278 118.9899 120.7843 119.4417 119.7651 119.3814 120.3291 120.2896 120.0799 119.8826 120.0375 120.0648 119.8863 120.0489 120.3572 119.6862 119.9566 120.266 119.8174 119.9154 119.3275 120.3137 120.3588 119.4583 120.2791 120.262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 9 9 9 28 28 28 3 3 3 9 9 9 28 28 28 3 3 4 4 28 28 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 2 2 12 12 2 2 11 11 8 8 14 14 41 41 8 8 13 13 41 41 9 9 42 42 9 9 43 43 10 10 19 19 10 10 17 17 10 10 20 20 10 10 18 18 11 11 44 44 12 12 45 45 13 13 46 46 14 14 47 47 13 13 48 48 14 14 49 49 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 3 33 34 3 33 34 4 35 36 4 35 36 8 37 38 8 37 38 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 11 12 11 12 11 12 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 10 39 40 10 39 40 10 39 40 13 14 41 13 14 41 13 14 41 15 42 15 42 16 43 16 43 17 19 17 19 17 19 18 20 18 20 18 20 21 44 21 44 21 45 21 45 22 46 22 46 24 48 24 48 23 47 23 47 25 49 25 49 16 50 16 50 15 50 15 50 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 -59.2893 179.8132 62.2392 173.9002 53.0026 -64.5713 59.5167 -62.1302 -179.7548 -173.2363 65.1167 -52.5079 -75.8074 164.4189 47.7453 158.267 38.4932 -78.1804 -53.6985 -175.366 66.6518 -179.1713 59.1612 -58.8211 62.1219 -59.5457 -177.5279 53.9678 -66.2154 175.7318 179.4834 59.3001 -58.7527 -61.8652 177.9515 59.8987 -118.8778 61.2167 117.7834 -62.1222 -0.5134 179.5811 57.2057 177.8738 -65.2005 179.0627 -60.2692 56.6565 -63.5608 57.1073 174.033 -57.6767 65.2552 -177.5325 62.9515 -174.1166 -56.9042 -179.6052 -56.6733 60.5391 179.9339 -57.8455 58.7597 -60.7974 61.4231 178.0283 55.2005 177.421 -65.9738 -170.6512 63.3411 -52.959 68.71 -57.2977 -173.5978 -48.5355 -174.5432 69.1567 -179.8919 0.1124 0.0165 -179.9793 179.894 -0.1126 -0.014 179.9794 163.1079 -18.1007 -70.8409 107.9504 45.492 -135.7166 -104.8873 73.6582 127.8726 -53.582 11.436 -170.0186 -0.0134 -179.9913 179.9823 0.0044 0.0085 179.9954 -179.985 0.0019 178.9702 -0.5007 0.12 -179.3509 -178.8006 1.5451 -0.001 -179.6553 178.3963 -1.6843 -0.1812 179.7381 -178.2243 2.8594 0.354 -178.5622 0.0074 -179.973 179.9852 0.0048 -0.005 179.9754 -179.9919 -0.0115 -0.1796 179.8623 179.2881 -0.6699 -0.1136 179.8643 179.9673 -0.0547 -0.0584 -179.9627 179.5997 -0.3045 -0.2332 -179.8243 178.6796 -0.9115 0.117 -179.9767 -179.925 -0.0187 0.2387 179.9381 -179.7392 -0.0398 0.0003 -179.906 179.9043 -0.002 -0.0673 -179.7668 179.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.28489999999977 AuxInfo=1/0/N:21,26,27,15,16,22,24,23,25,11,12,17,19,18,20,3,4,8,5,6,7,9,2,13,14,10,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,24.3,25.3/rA:56NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s1;s7;s2;s8;s9;s9;s10;s10;s11;s12;s13;s14;s13;s14;s15s16;s17;s18;s19;s20;s22s24;s23s25;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3461513 0.0691217 0.0622887 -9.90654 -9.90602 -9.90196 -9.89937 -9.89920 -9.89914 -9.89833 -9.89812 -9.89789 -9.89698 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0.00000 -0.00022 0.00010 0.00162 -0.00019 0.00001 0.00001 0.00001 -0.00046 -0.00020 0.00000 0.00012 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00089 -0.00704 -0.00027 0.00405 -0.00016 0.00040 0.00123 0.00036 -0.00046 -0.00211 -0.00047 -0.00620 -0.00374 -0.00596 0.00602 -0.00048 -0.00419 0.00115 0.00204 -0.00436 -0.00229 -0.00282 0.01264 -0.00247 0.04237 0.02011 0.05113 0.01012 0.04125 0.02873 0.00750 0.03059 0.01036 0.00647 0.01867 0.03998 -0.01504 -0.00372 0.06553 0.03170 0.00034 -0.02162 -0.03444 -0.07891 -0.02175 0.00476 -0.04608 -0.11329 0.01501 0.01968 0.00475 -0.05937 -0.03385 -0.01772 -0.06464 0.03543 -0.03044 -0.00971 0.06469 -0.01491 0.01891 0.00698 -0.00198 0.00840 -0.00002 0.00188 0.00052 0.00000 -0.00343 -0.00278 -0.00692 0.00022 0.01670 0.00068 0.00160 -0.03092 -0.24491 -0.10586 0.02814 0.55357 0.08014 -0.25917 0.03067 -0.07618 -0.08849 0.08036 0.12841 0.08445 -0.12903 -0.47961 -0.24078 0.07247 0.24560 -0.09922 -0.24344 -0.01473 -0.01500 0.08943 0.31390 0.14231 -0.15753 -0.23679 0.24004 -0.24733 -0.04809 -0.10431 0.20044 -0.21254 0.10207 -0.01765 0.19394 -0.12900 -0.09226 0.03519 0.30045 -0.39541 0.55510 0.43561 -0.32541 -0.08957 -0.56478 -0.05934 -0.24642 0.11335 0.15023 0.14673 -0.23904 -0.19683 -0.00249 0.61017 0.29764 -0.07549 -0.00154 -0.22679 0.49949 -0.14810 -0.01240 -0.20103 -0.00745 -0.51299 0.01670 -0.58177 -0.06704 -0.30451 -0.04622 -0.00526 -0.21454 -0.05243 -0.22029 0.61564 0.33761 -1.28513 0.53055 -1.94190 -0.36930 -1.37499 0.36373 0.60454 -0.18773 -0.36376 -0.25991 0.17800 -0.13402 0.05890 0.22413 -0.30462 0.20823 0.37730 0.21969 -0.13612 0.01392 0.13204 0.18099 -0.24389 -0.28540 -0.14377 0.02740 -0.07291 0.04180 -0.16434 -0.37040 -0.04780 -0.34629 -0.20235 0.04558 -0.32896 0.47691 -0.47342 -0.33148 0.04811 -0.89459 0.21602 0.62070 0.64323 -1.10604 0.73409 -1.30535 0.21614 -3.00903 -0.81679 -0.00655 -0.04554 0.09645 0.24015 0.28075 0.58079 -0.40371 0.16488 -0.24969 0.21995 -0.03117 0.34167 -0.72484 -0.00684 -0.10750 0.00280 0.16187 -0.06476 -0.21671 0.12173 -0.32605 -0.26898 -0.27256 0.16894 0.35185 0.13690 -0.15167 -0.18858 -0.86324 0.06324 -0.27764 -0.13779 0.06529 -0.00851 -0.23167 -0.36579 0.12435 0.23868 0.47874 -0.25453 0.46481 0.61554 0.34897 -0.74837 0.49636 -0.98882 -0.74613 -0.59950 -1.54871 1.35251 -0.44783 -0.13625 0.00178 -0.82002 0.79610 -1.29053 -0.39850 -0.43147 0.17388 1.27697 2.55870 -0.46419 -0.39005 -0.02646 0.55532 -0.61538 0.33281 0.69645 -0.19628 -1.04788 -1.03728 -0.60005 1.06274 -0.20973 -0.08130 0.01951 0.06723 0.02059 -0.08322 -0.00513 -0.02942 -0.00872 -0.02857 0.08199 0.01542 -0.04264 -0.01373 -0.01283 -0.01675 0.03042 0.01935 0.00100 0.00133 -0.02519 0.03857 -0.00210 -0.03659 0.03392 0.00026 0.02278 0.00326 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.0982 0.3463 0.9238 0.9914 -161.1056 -158.7364 -148.5119 0.0282 -0.0696 4.1684 -4.9876 -2.6185 7.6061 0.0282 -0.0696 4.1684 44.5256 24.0272 -11.7145 -62.8639 -27.0849 20.7626 -5.3785 -1.2756 -13.0255 5.1719 -18351.5200 -3150.0423 -1072.7141 125.4048 -97.5739 -71.8163 -67.6347 5.4167 -86.9004 -3630.0376 -3099.1050 -685.5998 50.7816 79.0073 -43.5123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.28489999999977 AuxInfo=1/0/N:21,26,27,15,16,22,24,23,25,11,12,17,19,18,20,3,4,8,5,6,7,9,2,13,14,10,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,24.3,25.3/rA:56NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s1;s7;s2;s8;s9;s9;s10;s10;s11;s12;s13;s14;s13;s14;s15s16;s17;s18;s19;s20;s22s24;s23s25;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414340 0.0672568 0.0603417 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= 303 303 305 305 306 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122919 LenC2= 18914 LenP2D= 57028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.60D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 302 302 302 303 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.98916367309 -1061.15465568114 -0.165492008048 -1061.42246149343 -0.267805812288 -1061.42146436925 0.000997124177 -1061.42936087311 -0.007896503861 -1061.43009166868 -0.000730795564 -1061.43012231658 -0.000030647904 -1061.43017990024 -0.000057583659 -1061.43019092214 -0.000011021902 -1061.43018791354 0.000003008606 -1061.43019153645 -0.000003622918 -1061.43019161760 -0.000000081152 -1061.43019161835 -0.000000000749 -1061.43019161852 -0.000000000167 -1061.43019161858 -0.000000000058 -1061.43019162 15 1.056561717004e+03 -6.908822629637e+03 2.568305636906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. -3.86183596e-02 1.36242755e-01 3.63435842e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.000708945 0.009057242 0.017400131 0.001765351 0.000179808 0.001477824 -0.003527287 -0.004354499 0.001008068 -0.002827028 0.005217330 -0.000443400 -0.005860002 -0.003991921 -0.014148221 -0.003544945 -0.002235094 -0.013372105 0.004015066 -0.001038159 -0.017970476 0.000614936 -0.000572441 0.000820296 -0.007481638 0.003021704 0.011074866 0.002874711 -0.006524403 0.007987992 0.001541500 0.000473005 0.002914092 -0.004408091 -0.000495604 -0.003988191 0.004918142 0.003797294 0.008052590 0.002684965 -0.004590045 0.009048609 0.008899153 0.000607935 0.006108867 -0.000188021 -0.002089337 -0.009792149 -0.001386096 0.000786800 0.001977530 -0.000238570 0.000570815 0.002480622 0.003813100 0.000690139 -0.004480302 0.001699405 -0.003437883 -0.004709964 0.009333847 -0.001562472 -0.003608941 -0.008668753 -0.001956560 0.005973403 -0.002467076 0.007991396 0.007181009 0.002085146 -0.004104669 -0.008991016 -0.000427455 0.000838826 -0.009974258 -0.006210737 -0.007126518 -0.003332148 -0.003525600 0.009152633 -0.002378047 -0.000201863 -0.001235252 -0.005470734 0.000915643 -0.000634293 0.002036533 -0.000904079 0.001820855 0.001018495 -0.001383438 -0.001099071 0.001666326 0.001120605 0.001225128 0.001464328 0.002815759 0.003167230 0.001394683 0.000422823 0.003910261 0.005088892 0.000389981 -0.000740343 0.006016494 0.000549117 -0.002869678 0.002360805 0.003091465 -0.004124733 -0.000258904 0.001348545 -0.001808261 0.005309761 0.001072797 0.003010963 0.002960884 -0.001121104 0.000472559 0.001542332 -0.000704951 0.002056632 -0.008725313 -0.001806910 0.001383256 0.005521031 -0.003629507 -0.000451326 -0.003232023 0.004547482 0.000249746 0.002885322 0.000692809 -0.001172065 -0.005041385 0.000029501 0.003031764 0.004974510 0.001295072 -0.002368365 0.005685186 0.003958871 -0.000108779 -0.001927414 0.000213518 -0.003063905 -0.003145700 0.005322721 -0.000946520 -0.002224879 -0.004136702 -0.001466810 0.002775644 -0.001117917 0.003937194 0.003463176 0.000742455 -0.002564968 -0.004352105 -0.000774120 0.001128818 -0.004841148 -0.003501975 -0.004202521 -0.001735291 -0.002021674 0.005157164 -0.001526186 0.017970476 0.004641408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.43945229092 -1061.43947209472 -0.000019803800 -1061.43947202258 0.000000072140 -1061.43947217671 -0.000000154125 -1061.43947218635 -0.000000009639 -1061.43947218942 -0.000000003080 -1061.43947218956 -0.000000000135 -1061.43947218953 0.000000000035 -1061.43947219 8 1.055637260074e+03 -6.861903027629e+03 2.545339178265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.385132 80.072013 1.055637260074D+03 PT8941.600S 2017-11-23T01:32:33.000+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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15953 0.83070 0.83828 0.79736 0.88898 0.90277 1.17943 0.06218 0.04739 0.36668 1.17428 0.81402 0.72049 0.62361 0.87257 0.86656 0.89848 0.04050 0.03327 0.17196 1.17428 0.81414 0.72299 0.64265 0.86449 0.88458 0.91753 0.07036 0.16317 0.20907 1.17428 0.81414 0.72309 0.64100 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0.30221 0.51528 0.30745 0.51466 0.26809 0.51256 0.25320 0.51585 0.30596 0.51323 0.27042 0.51517 0.26505 0.51039 0.28790 0.52101 0.24008 0.52037 0.24158 0.52030 0.25332 0.52019 0.25360 0.52040 0.24379 0.52115 0.24171 0.52098 0.24293 0.52023 0.23836 0.52007 0.24926 0.51998 0.25365 0.52014 0.25268 0.52024 0.25248 0.51980 0.25302 0.51996 0.24880 0.51990 0.24889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.073307 -0.215746 -0.463251 -0.455002 -0.377907 -0.392588 -0.375295 -0.439518 0.560533 -0.389539 -0.486250 -0.403241 0.506974 0.526835 -0.226972 -0.263170 -0.435513 -0.464427 -0.391107 -0.375861 -0.252189 -0.232331 -0.230017 -0.272620 -0.249713 -0.250088 -0.250307 0.203650 0.210802 0.214951 0.213322 0.210950 0.208996 0.183023 0.177279 0.217246 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H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15941 0.83083 0.82968 0.77239 0.89523 0.90627 1.20580 0.04516 0.03686 0.37969 1.17430 0.81403 0.72003 0.62904 0.86372 0.86154 0.90239 0.04022 0.03868 0.17258 1.17429 0.81415 0.72307 0.64419 0.86037 0.88257 0.91685 0.06720 0.16477 0.20787 1.17429 0.81414 0.72327 0.64263 0.86821 0.88589 0.90556 0.08070 0.16851 0.18321 1.17433 0.81416 0.72950 0.63988 0.88707 0.85248 0.88988 0.08758 0.12409 0.17390 1.17434 0.81417 0.73063 0.63341 0.86974 0.83812 0.91790 0.08779 0.11803 0.19991 1.17433 0.81411 0.72872 0.65519 0.79833 0.92790 0.90296 0.01518 0.15182 0.19457 1.17429 0.81411 0.72213 0.65378 0.84724 0.90331 0.90973 0.08026 0.16024 0.17733 1.17443 0.81390 0.75684 0.40807 0.90936 0.75640 0.90714 -0.17295 0.18529 -0.28447 1.17428 0.81393 0.71565 0.69212 0.86649 0.85804 0.91463 0.07331 0.03244 0.21384 1.17440 0.81403 0.75161 0.55992 0.91503 0.76939 0.92616 0.07513 0.25968 0.22829 1.17437 0.81402 0.75073 0.54622 0.92955 0.76915 0.91736 0.14678 0.24474 0.10769 1.17442 0.81387 0.75265 0.43802 0.88629 0.83904 0.84514 -0.12369 -0.01226 -0.07184 1.17443 0.81392 0.75545 0.40726 0.77422 0.88471 0.91141 0.17328 -0.11318 -0.28904 1.17442 0.81414 0.75504 0.52145 0.92778 0.75812 0.91671 0.09974 0.23929 0.01622 1.17442 0.81412 0.75415 0.53240 0.91361 0.75846 0.93152 -0.02906 0.24736 0.15398 1.17439 0.81402 0.75135 0.55726 0.89130 0.86152 0.86056 0.07441 0.17584 0.24285 1.17439 0.81404 0.75132 0.55370 0.78239 0.90508 0.92590 0.24071 0.09126 0.21779 1.17437 0.81401 0.74911 0.56901 0.91471 0.85224 0.85128 0.18670 0.12025 0.18553 1.17438 0.81400 0.75140 0.55656 0.77493 0.91938 0.92051 0.22106 0.11089 0.13960 1.17442 0.81417 0.75428 0.53473 0.93045 0.76455 0.90843 0.11610 0.24343 0.00720 1.17442 0.81413 0.75493 0.52629 0.90798 0.84720 0.84832 0.16025 0.08444 0.11412 1.17442 0.81414 0.75493 0.52369 0.76941 0.91288 0.92092 0.22295 0.10036 0.03504 1.17441 0.81410 0.75319 0.53500 0.89048 0.85543 0.85802 0.00868 0.17010 0.19101 1.17442 0.81412 0.75514 0.52944 0.76895 0.90231 0.93202 0.22814 -0.00656 0.13379 1.17442 0.81416 0.75452 0.53734 0.89750 0.85944 0.84654 0.09108 0.16947 0.10056 1.17442 0.81417 0.75443 0.53739 0.77569 0.92000 0.90737 0.23771 0.13394 -0.00780 0.51662 0.28177 0.51335 0.27926 0.51331 0.27428 0.51315 0.27506 0.51335 0.27909 0.51863 0.27152 0.51002 0.31931 0.51058 0.32352 0.51693 0.26435 0.51555 0.25109 0.51112 0.32641 0.51295 0.27033 0.51532 0.27122 0.51369 0.27902 0.51683 0.25217 0.51687 0.25201 0.51650 0.26090 0.51655 0.26169 0.51624 0.24997 0.51670 0.25219 0.51875 0.23277 0.51577 0.24082 0.51613 0.25745 0.51632 0.26051 0.51637 0.25962 0.51654 0.26068 0.51619 0.26053 0.51608 0.25698 0.51600 0.25694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.061307 -0.216549 -0.455331 -0.446405 -0.372866 -0.384049 -0.363114 -0.442420 0.545978 -0.354723 -0.473640 -0.400611 0.458364 0.507548 -0.222891 -0.250958 -0.403496 -0.456592 -0.417216 -0.382709 -0.247764 -0.232089 -0.228742 -0.250430 -0.231771 -0.245024 -0.247308 0.201607 0.207388 0.212410 0.211785 0.207557 0.209846 0.170663 0.165907 0.218721 0.233360 0.162473 0.216722 0.213458 0.207289 0.231000 0.231127 0.222601 0.221756 0.233789 0.231106 0.248483 0.243408 0.226417 0.223171 0.224016 0.222787 0.223275 0.226940 0.227053 0.00000 -8.04396945e-02 1.19532140e-01 3.15038970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2045 0.3038 0.8007 0.8805 -159.7877 -158.3064 -150.6707 -0.5907 0.6058 4.8867 -3.5327 -2.0515 5.5842 -0.5907 0.6058 4.8867 33.1803 23.2731 -11.1484 -64.6571 -25.6653 13.4808 3.5216 1.7675 -16.0991 1.1737 -18709.1012 -3215.8925 -1038.8981 79.7639 -74.2570 -147.4682 -56.9571 4.7877 -109.7951 -3799.7133 -3213.3201 -701.8873 42.9999 108.4869 -81.1721 0 -1061.4394722 6.34E-9 1.259E-5 -2.6265009,-1.5252238,4.1517247,-0.4391612,0.4503637,3.6331176 C01 [X(C26H29N1)] -0.0804397 0.1195321 0.315039 @ -0.000014889 0.000012937 0.000047397 0.000018855 0.000029460 -0.000004993 0.000005070 -0.000023585 -0.000005173 0.000004234 -0.000004098 -0.000003124 -0.000015446 0.000056880 -0.000018905 -0.000013987 -0.000043438 -0.000004721 0.000065952 -0.000020951 -0.000020599 -0.000011203 0.000002095 0.000006584 -0.000006012 -0.000001843 0.000004869 -0.000002370 -0.000041355 -0.000017692 -0.000007772 -0.000004863 0.000004262 0.000005030 0.000009321 -0.000013420 -0.000022408 0.000022778 0.000015678 -0.000010614 0.000023721 0.000005854 0.000005020 0.000002080 -0.000011413 -0.000006269 0.000007995 0.000000381 0.000018319 0.000000828 -0.000000487 0.000007937 -0.000019991 0.000007399 0.000008324 -0.000010228 -0.000012580 -0.000005113 -0.000004336 -0.000012142 0.000005610 0.000007796 0.000004774 -0.000001798 -0.000018969 -0.000014023 -0.000007976 0.000004365 -0.000008778 0.000006815 0.000001886 -0.000001322 -0.000001410 -0.000005232 0.000005540 -0.000004045 -0.000002761 0.000005271 -0.000002457 -0.000001365 0.000015056 -0.000007041 0.000009161 0.000001189 0.000000675 0.000003239 -0.000003823 0.000006084 0.000003579 -0.000000238 -0.000005542 0.000010539 0.000003308 -0.000004001 0.000000370 0.000001254 -0.000005898 -0.000009666 0.000000666 0.000006628 -0.000018215 0.000000004 0.000001195 0.000011492 -0.000000227 -0.000006073 0.000008397 0.000003484 -0.000009417 0.000005891 0.000011056 -0.000011741 0.000001896 -0.000000283 -0.000001037 -0.000010620 -0.000000606 0.000014608 0.000001030 -0.000009648 0.000006382 -0.000006519 0.000010636 0.000003331 0.000004453 -0.000007653 0.000004938 0.000008430 0.000003437 -0.000002005 0.000006081 -0.000003549 0.000000701 0.000010637 0.000001116 0.000000850 -0.000012298 -0.000003324 -0.000005044 -0.000002540 -0.000004216 -0.000003271 -0.000000002 0.000001963 -0.000001437 0.000003719 0.000010319 -0.000003732 0.000010741 -0.000001599 0.000006104 -0.000006157 -0.000001124 -0.000004011 -0.000007088 0.000004279 0.000000588 -0.000000513 -0.000002357 -0.000002284 0.000001130 0.000008698 0.000006047 -0.000000434 -0.000005148 -0.000002996 -0.000005862 0.000008693 326.28489999999977 AuxInfo=1/0/N:21,26,27,15,16,22,24,23,25,11,12,17,19,18,20,3,4,8,5,6,7,9,2,13,14,10,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,24.3,25.3/rA:56NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s1;s7;s2;s8;s9;s9;s10;s10;s11;s12;s13;s14;s13;s14;s15s16;s17;s18;s19;s20;s22s24;s23s25;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216080 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C26H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 326.28489999999977 0 1 AuxInfo=1/0/N:21,26,27,15,16,22,24,23,25,11,12,17,19,18,20,3,4,8,5,6,7,9,2,13,14,10,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,24.3,25.3/rA:56NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s1;s7;s2;s8;s9;s9;s10;s10;s11;s12;s13;s14;s13;s14;s15s16;s17;s18;s19;s20;s22s24;s23s25;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30032.inp" -scrdir="/scratch/" chk=000216080-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 000216080 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000083 0.084053 0.023128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.267139e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2199.4870930323 328 764 328 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C26H29N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.28489999999977 AuxInfo=1/0/N:21,26,27,15,16,22,24,23,25,11,12,17,19,18,20,3,4,8,5,6,7,9,2,13,14,10,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,24.3,25.3/rA:56NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s1;s7;s2;s8;s9;s9;s10;s10;s11;s12;s13;s14;s13;s14;s15s16;s17;s18;s19;s20;s22s24;s23s25;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414340 0.0672568 0.0603417 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122919 LenC2= 18914 LenP2D= 57028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.60D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 301 302 302 303 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1061.02513223152 -1061.17956037849 -0.154428146966 -1061.43059719766 -0.251036819167 -1061.43027009244 0.000327105221 -1061.43884087856 -0.008570786120 -1061.43925430352 -0.000413424961 -1061.43928534090 -0.000031037384 -1061.43929184643 -0.000006505526 -1061.43935474664 -0.000062900216 -1061.43936506835 -0.000010321711 -1061.43936337315 0.000001695208 -1061.43936538347 -0.000002010322 -1061.43936539753 -0.000000014059 -1061.43936539812 -0.000000000595 -1061.43936539821 -0.000000000092 -1061.43936539827 -0.000000000059 -1061.43936540 16 1.055637850690e+03 -6.861903802814e+03 2.545339493693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 640000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.20D+02 1.00D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.23D+02 1.90D+00. 168 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 3.77D-01 4.17D-02. 168 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 7.15D-05 6.14D-04. 90 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 2.83D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 3.12D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.36D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.253 1.341 264.490 -5.495 -22.476 235.467 490.860 10.303 460.696 -9.131 -76.843 502.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10003.300S 2017-11-23T02:14:29.000+01:00 -13.98193 -9.91298 -9.91239 -9.91231 -9.91230 -9.91201 -9.91191 -9.90727 -9.90478 -9.90383 -9.90334 -9.90325 -9.90308 -9.90248 -9.90224 -9.90198 -9.90142 -9.90126 -9.90027 -9.90025 -9.89996 -9.89967 -9.89864 -9.89776 -9.89108 -9.88803 -9.88726 -0.83620 -0.78379 -0.77331 -0.76896 -0.73287 -0.72155 -0.67683 -0.67481 -0.67219 -0.66969 -0.66804 -0.66756 -0.65278 -0.60746 -0.57359 -0.55849 -0.55017 -0.54256 -0.53974 -0.53527 -0.52935 -0.51523 -0.50131 -0.48664 -0.46268 -0.45758 -0.45283 -0.43075 -0.42319 -0.41036 -0.40805 -0.40486 -0.39873 -0.39591 -0.39223 -0.38891 -0.38523 -0.37367 -0.37142 -0.37056 -0.36802 -0.36789 -0.36230 -0.35210 -0.34586 -0.33532 -0.33382 -0.32212 -0.31915 -0.31345 -0.31149 -0.30720 -0.30176 -0.30045 -0.29891 -0.29736 -0.29049 -0.28513 -0.28145 -0.27593 -0.26910 -0.26252 -0.22460 -0.22328 -0.22166 -0.22033 -0.21101 -0.20858 -0.15971 -0.04024 -0.03729 -0.03489 -0.03305 -0.03012 -0.02583 0.07761 0.08621 0.08944 0.09124 0.09628 0.09789 0.09912 0.09951 0.10102 0.10769 0.11201 0.11314 0.11862 0.12950 0.13124 0.13485 0.13618 0.13797 0.13992 0.14112 0.14179 0.14274 0.14728 0.15505 0.15739 0.16181 0.16453 0.16749 0.17103 0.17980 0.18236 0.19101 0.19165 0.19612 0.20171 0.20941 0.20987 0.21159 0.21705 0.21725 0.21938 0.22370 0.22475 0.22791 0.23586 0.23889 0.24368 0.24975 0.25483 0.25930 0.26205 0.26867 0.27359 0.28031 0.28132 0.28508 0.29118 0.29216 0.29391 0.30349 0.30945 0.31589 0.31991 0.32508 0.32876 0.33176 0.33946 0.34418 0.34871 0.34969 0.35222 0.35326 0.35578 0.36011 0.36419 0.36589 0.36931 0.37135 0.37283 0.37365 0.38128 0.38492 0.38858 0.39489 0.40084 0.40645 0.40998 0.41272 0.41432 0.41817 0.41969 0.42751 0.42905 0.43178 0.43377 0.43824 0.44466 0.44832 0.45018 0.45980 0.46973 0.47285 0.47779 0.48123 0.48723 0.48888 0.49604 0.50057 0.51028 0.51310 0.51669 0.53319 0.54170 0.55227 0.55415 0.56539 0.57736 0.57981 0.59825 0.60511 0.61198 0.61836 0.62329 0.62457 0.63210 0.63483 0.63817 0.64626 0.65550 0.66643 0.67260 0.68745 0.70028 0.70810 0.73016 0.74298 0.75186 0.76538 0.78553 0.80237 0.83236 0.83348 0.84789 0.87447 0.88245 0.88469 0.90773 0.91355 0.91566 0.91983 0.92302 0.93289 0.94238 0.94810 0.95892 0.97132 0.97751 0.97962 0.99269 1.01045 1.01805 1.02249 1.03377 1.04276 1.05433 1.06702 1.08098 1.08202 1.09710 1.10054 1.10729 1.12748 1.13121 1.14254 1.14822 1.16132 1.17516 1.18576 1.18862 1.19715 1.21102 1.23567 1.24739 1.25862 1.27027 1.28478 1.30356 1.32428 1.33532 1.35129 1.38454 1.42767 1.46600 1.47420 1.49932 1.50470 1.51209 1.55132 1.64286 22.30301 22.34625 22.38836 22.51394 22.54316 22.55962 22.56226 22.56287 22.56343 22.57398 22.59365 22.59952 22.63727 22.64974 22.65817 22.66764 22.68534 22.68928 22.69302 22.69710 22.69884 22.71755 22.73754 22.77891 22.78542 22.79388 31.57169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.061421 -0.216214 -0.455660 -0.446562 -0.372719 -0.383940 -0.362884 -0.442740 0.546044 -0.354515 -0.473705 -0.400497 0.458138 0.507714 -0.222952 -0.251060 -0.403429 -0.456524 -0.417016 -0.382810 -0.247708 -0.232041 -0.228725 -0.250508 -0.231834 -0.245042 -0.247345 0.201525 0.207403 0.212444 0.211814 0.207548 0.209821 0.170652 0.165917 0.218663 0.233289 0.162502 0.216759 0.213486 0.207308 0.231017 0.231095 0.222629 0.221793 0.233794 0.231075 0.248429 0.243361 0.226389 0.223142 0.224009 0.222801 0.223290 0.226937 0.227065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.061421 -0.014689 -0.035813 -0.027200 0.007754 0.000640 0.032908 -0.012495 0.546044 -0.147207 -0.242687 -0.169402 0.458138 0.507714 -0.000324 -0.029267 -0.169635 -0.225449 -0.168587 -0.139450 -0.021319 -0.008900 -0.004716 -0.027707 -0.008544 -0.018105 -0.020280 0.00000 7.98399825e-02 1.56410897e-01 -2.98619129e-01 3.30253340e+02 1.34110777e+00 2.64489555e+02 -5.49450612e+00 -2.24761833e+01 2.35467005e+02 -10.3496 -6.9794 -2.7634 -0.0008 -0.0006 0.0004 11.3706 17.4125 19.5343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3911 17.0326 19.2583 24.2767 31.6797 41.7626 55.1188 69.3059 82.9321 101.3674 139.4366 154.4552 169.1242 214.5746 216.3394 239.5742 252.6158 274.2778 285.7023 293.0658 304.2838 361.2956 378.9584 401.0373 403.3635 403.6670 454.7436 463.5673 469.6992 473.7396 534.5464 539.0357 562.1809 582.8705 614.2376 616.5058 616.8717 628.7423 642.4545 703.2500 705.7851 706.3381 728.9620 757.3756 760.4536 768.5637 778.1410 802.9837 808.2714 828.5779 848.6895 851.8678 852.3103 852.7131 885.0936 907.4974 919.5060 925.0021 937.5031 972.2703 975.1376 976.0549 980.2395 987.6715 989.7446 990.5297 991.6869 992.1770 993.4322 994.0516 1012.6256 1025.9092 1026.8425 1029.6567 1036.9376 1047.7465 1070.3333 1072.6772 1079.3071 1092.7577 1105.1503 1109.1045 1133.0143 1135.9597 1161.1445 1170.6532 1170.7224 1171.5366 1186.4833 1188.1000 1188.8241 1191.1061 1198.3455 1207.4490 1210.3212 1238.4218 1252.5062 1254.1660 1270.8560 1287.9420 1296.8784 1303.3000 1306.1303 1312.4505 1329.0786 1333.2132 1334.3304 1335.9854 1341.8708 1359.9559 1369.1666 1379.4666 1383.5397 1384.6355 1395.7929 1436.5009 1440.5443 1441.7956 1448.6336 1456.0900 1457.5597 1466.0459 1470.3415 1479.2101 1481.1435 1482.7276 1483.2904 1589.8335 1591.7271 1592.3945 1608.6827 1613.0544 1613.7254 2809.5499 2813.3168 2831.4729 2954.9752 2962.3996 2985.8421 2988.5237 2991.0610 3021.0647 3027.4495 3041.6738 3050.7611 3053.5897 3056.2496 3110.0657 3111.4901 3114.1553 3116.3078 3119.4127 3122.7502 3130.4547 3131.6946 3136.3283 3140.8018 3142.2997 3147.9195 3159.8558 3160.9011 3162.0281 4.3699 4.2126 4.1330 4.0216 3.8221 4.0592 4.6795 4.1896 3.6457 3.5492 4.0532 5.1774 2.4518 3.7426 3.1049 2.2755 2.9318 3.4875 4.4557 3.1164 3.7432 2.3693 2.6021 2.8134 2.8105 2.8126 3.6078 3.0993 3.3332 2.5838 3.0794 3.0852 3.3913 3.4447 5.7228 6.3313 6.3933 4.5422 3.7284 1.7651 1.6689 1.6592 2.6426 2.7939 1.8003 1.9585 2.0139 2.5953 1.5496 1.7694 2.9082 1.2472 1.2509 1.2961 3.0392 1.5413 1.4265 1.5587 1.7125 1.4045 1.4009 1.3986 1.6531 2.9616 4.7866 5.7002 2.7015 1.5286 1.3368 1.3519 2.4776 2.3428 2.2591 1.9204 2.5407 2.2665 1.8036 2.4210 1.6320 1.8129 2.3668 2.2545 2.1890 2.2545 1.3110 1.0641 1.0557 1.0535 1.1109 1.1126 1.8096 1.3778 1.6883 1.8692 1.6241 1.3196 1.6357 1.6794 1.3618 1.4142 1.2730 1.2799 1.3548 1.4234 1.2941 1.2825 1.3045 1.3258 1.3506 1.5458 1.4226 6.4687 6.8118 4.9714 1.4615 2.2077 2.1389 2.1269 1.0899 1.0872 1.0976 1.0960 1.0927 2.0713 1.3017 2.1825 1.8571 6.0685 5.9488 5.9866 6.0893 6.1551 6.0706 1.0718 1.0707 1.0698 1.0826 1.0822 1.0595 1.0593 1.0606 1.0872 1.0866 1.0869 1.1030 1.1015 1.1027 1.0873 1.0866 1.0864 1.0860 1.0859 1.0864 1.0909 1.0909 1.0921 1.0959 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