Gaussian 09 GINC-KIMIK2021 CBGUSER 000197060 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25231.inp" -scrdir="/scratch/" chk=000197060.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 000197060 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 23 23 23 21 23 4 10 12 11 18 40 5 7 24 8 11 25 8 9 10 26 9 13 27 28 29 30 31 32 33 14 15 34 35 17 36 37 15 16 38 39 18 19 41 42 43 20 21 44 22 45 22 46 47 48 49 1.3837 1.4461 1.493 1.5013 1.4888 1.4106 1.409 0.9994 1.567 1.5633 1.1147 1.5487 1.4916 1.1189 1.5435 1.5435 1.548 1.1108 1.549 1.5386 1.1155 1.1059 1.1026 1.1048 1.1026 1.1089 1.1116 1.394 1.5411 1.113 1.1138 1.5264 1.1092 1.1077 1.4828 1.4409 1.1093 1.1126 1.4363 1.4097 1.0956 1.0955 1.0959 1.4103 1.3854 1.0821 1.3785 1.0862 1.4301 1.0879 1.0938 1.0937 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 10 11 11 18 2 2 2 5 5 7 4 4 4 8 8 11 8 8 8 9 9 10 4 4 4 9 9 13 5 5 5 6 6 28 6 6 6 7 7 30 2 2 2 6 6 32 3 3 5 2 2 2 15 15 34 7 7 7 17 17 36 11 11 15 12 12 12 14 14 38 14 14 18 13 13 13 41 41 42 3 3 16 16 16 21 18 18 22 1 1 19 20 20 21 1 1 1 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 10 12 12 18 40 40 5 7 24 7 24 24 8 11 25 11 25 25 9 10 26 10 26 26 9 13 27 13 27 27 6 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 5 14 14 15 34 35 34 35 35 17 36 37 36 37 37 15 16 16 14 38 39 38 39 39 18 19 19 41 42 43 42 43 43 16 20 20 21 44 44 22 45 45 19 22 22 21 46 46 47 48 49 48 49 49 117.5947 110.7222 114.4133 113.808 108.4512 126.1603 125.3858 114.0827 107.6875 108.4426 106.5895 109.5479 110.4591 108.7045 111.4784 107.2679 111.711 108.2529 109.2756 109.7906 108.6536 109.912 108.5877 110.1039 109.7626 108.5386 110.7957 107.7083 112.7 108.7618 108.1983 109.318 110.7385 110.2019 110.0069 110.4981 106.0438 109.8298 109.6849 110.3353 110.6881 110.254 105.988 110.4218 112.5731 106.1553 110.1187 110.4077 107.0362 120.8237 109.184 129.9922 117.5142 107.7635 106.2263 109.4203 109.0413 106.2945 112.4336 109.5908 109.5414 110.3973 109.6727 104.9334 126.1543 107.6823 126.158 112.752 108.9307 109.8748 110.1194 109.373 105.5387 107.1213 133.3991 119.4796 111.7256 111.7269 110.9763 107.402 107.3599 107.4182 107.561 130.2158 122.2232 117.1308 119.8416 123.0276 117.765 120.8129 121.4221 125.6077 110.8894 123.5029 119.8985 121.9003 118.2011 110.3375 110.331 101.888 111.8318 111.0135 111.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 23 23 21 21 21 10 10 10 12 12 12 4 4 4 12 12 12 4 4 4 10 10 10 18 18 40 40 11 11 40 40 2 2 2 7 7 7 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 11 11 11 25 25 25 4 4 8 8 25 25 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 4 4 4 13 13 13 27 27 27 4 4 4 9 9 9 27 27 27 3 3 5 5 2 2 2 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 11 11 11 16 16 16 11 11 15 15 14 14 19 19 14 14 18 18 3 3 16 16 16 16 44 44 18 18 45 45 1 1 19 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 19 22 47 48 49 5 7 24 5 7 24 6 32 33 6 32 33 15 34 35 15 34 35 5 14 5 14 16 20 16 20 8 11 25 8 11 25 8 11 25 9 13 27 9 13 27 9 13 27 6 28 29 6 28 29 6 28 29 3 14 3 14 3 14 5 28 29 5 28 29 5 28 29 7 30 31 7 30 31 7 30 31 2 32 33 2 32 33 2 32 33 6 30 31 6 30 31 6 30 31 17 36 37 17 36 37 17 36 37 15 16 15 16 14 38 39 14 38 39 14 38 39 41 42 43 41 42 43 41 42 43 12 38 39 12 38 39 18 19 18 19 3 20 3 20 21 44 21 44 22 45 22 45 1 22 1 22 21 46 21 46 20 46 20 46 0.2817 -179.7511 61.9025 -62.1736 179.8614 55.8438 -62.2416 178.2143 -74.3734 167.5412 47.9971 1.542 -121.9807 121.2274 132.0778 8.5551 -108.2368 73.7791 -50.3139 -163.8969 -54.9025 -178.9955 67.4215 179.8724 -0.0947 0.4508 -179.5163 0.1495 -179.9471 179.5767 -0.5199 -51.8952 71.672 -168.7371 66.8165 -169.6162 -50.0254 -173.6583 -50.0911 69.4998 62.5789 -61.6672 -179.8281 -60.2348 175.5191 57.3582 -179.1672 56.5868 -61.5742 -8.1778 113.1809 -129.8045 -131.606 -10.2473 106.7673 108.0319 -130.6094 -13.5947 129.2687 -50.7718 -108.8877 71.0718 10.8742 -169.1664 -55.4862 -177.2869 65.9614 63.1351 -58.6655 -175.4172 -176.7427 61.4566 -55.2951 62.0686 -176.0699 -59.6744 -56.5935 65.268 -178.3365 -176.7902 -54.9287 61.4667 -60.6972 64.2356 -177.7821 58.6795 -176.3877 -58.4055 179.088 -55.9792 62.003 -2.4124 -123.6734 119.3792 120.6936 -0.5675 -117.5149 -119.3316 119.4074 2.46 -166.4523 70.3747 -44.2435 71.7095 -51.4635 -166.0817 -48.5898 -171.7628 73.619 179.2014 0.0013 -0.7618 -179.9618 -70.2522 167.189 52.0302 53.0044 -69.5545 175.2867 168.8787 46.3199 -68.8389 -58.949 61.4055 -178.7343 63.7713 -175.8742 -56.0141 178.9166 -60.7289 59.1312 50.0868 171.9769 -72.4772 -130.8572 -8.967 106.5788 0.0901 -179.9537 -179.1099 0.8462 -0.1472 179.94 179.8894 -0.0234 -179.9445 0.1163 0.0074 -179.9318 -179.8849 0.1057 0.0062 179.9968 179.9883 0.0251 -0.0746 179.9621 0.0254 179.9986 -179.9651 0.008 179.989 0.0149 -0.0429 179.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15636 LenP2D= 49428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.15D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00374 0.00417 0.00553 0.00625 0.00787 0.01030 0.01082 0.01336 0.01469 0.01639 0.01723 0.01741 0.01811 0.01901 0.01912 0.01937 0.01991 0.02040 0.02093 0.02135 0.02165 0.02204 0.02339 0.02806 0.03219 0.03450 0.03575 0.03690 0.04015 0.04163 0.04351 0.04568 0.04729 0.04755 0.04794 0.04806 0.04944 0.05091 0.05310 0.05379 0.05494 0.05529 0.05593 0.05875 0.06236 0.06383 0.07323 0.07793 0.07800 0.08103 0.08464 0.08505 0.08677 0.08732 0.08794 0.09333 0.09838 0.09916 0.09979 0.10426 0.10571 0.10766 0.12428 0.12715 0.14597 0.15795 0.15992 0.15995 0.16000 0.16003 0.16017 0.16036 0.16051 0.16070 0.16387 0.16938 0.17586 0.18420 0.21756 0.22442 0.22608 0.23431 0.23619 0.23919 0.24137 0.24325 0.24676 0.24906 0.25050 0.25526 0.25892 0.26961 0.27515 0.27704 0.28723 0.29240 0.29561 0.30237 0.31112 0.31525 0.31708 0.32025 0.32138 0.32175 0.32299 0.32366 0.32378 0.32532 0.32663 0.32680 0.32738 0.32852 0.33038 0.33175 0.33261 0.33399 0.33448 0.33896 0.34015 0.34166 0.34223 0.34306 0.34384 0.34538 0.35073 0.35270 0.35634 0.35958 0.37219 0.39510 0.40474 0.41406 0.42225 0.42671 0.44189 0.44636 0.47122 0.47857 0.48808 0.49840 RFO step: Lambda=-1.97003840D-07. 1 2 3 0.00158702 0.00000168 0.00000000 0.00000132 0.00000078 0.00000078 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.67056 2.75955 2.80337 2.81565 2.78825 2.66125 2.64424 1.92336 2.96276 2.94360 2.09156 2.98728 2.85482 2.09948 2.93307 2.92920 2.92851 2.09232 2.96731 2.92319 2.10002 2.09004 2.09077 2.09279 2.09123 2.10205 2.10145 2.65515 2.94631 2.09251 2.09699 2.91830 2.09203 2.09717 2.85979 2.74486 2.09484 2.10051 2.71546 2.69115 2.09007 2.09217 2.08944 2.66880 2.66424 2.06760 2.65486 2.07056 2.70035 2.06736 2.09502 2.09506 2.07951 2.04358 1.96711 2.04398 2.03464 1.91866 2.16976 2.19437 1.95459 1.90728 1.87974 1.89751 1.90943 1.91513 1.86743 1.95886 1.87361 1.98517 1.89570 1.87939 1.92467 1.89830 1.91620 1.89759 1.92255 1.90413 1.88187 1.95122 1.86701 1.97549 1.90572 1.87926 1.91580 1.91971 1.92818 1.91420 1.91680 1.86864 1.91195 1.90262 1.92010 1.92247 1.94280 1.86307 1.90011 1.94479 1.93275 1.89982 1.92078 1.86526 2.09383 1.89529 2.29376 2.04207 1.87594 1.88496 1.89751 1.88698 1.86958 1.98102 1.89347 1.89959 1.93092 1.90165 1.85259 2.22613 1.86627 2.19003 2.01039 1.87336 1.90200 1.90607 1.92439 1.83928 1.87983 2.31995 2.08340 1.94777 1.93997 1.93954 1.87774 1.87580 1.87986 1.86470 2.28729 2.13119 2.06366 2.09856 2.12095 2.05798 2.12555 2.09966 2.17209 1.98783 2.12326 2.10686 2.11783 2.05849 1.94577 1.94560 1.83882 1.90654 1.91298 1.91299 -0.00118 3.13951 1.06890 -1.06679 -3.14050 1.02602 -1.07755 3.12615 -1.40667 2.77294 0.69345 0.02455 -2.07095 2.13853 2.46128 0.36579 -1.70792 1.31608 -0.82296 -2.83475 -1.08930 3.05485 1.04306 3.11989 0.00199 -0.05048 3.11480 -0.00537 3.13347 -3.11768 0.02115 -0.97790 1.21134 -3.01010 1.13134 -2.96261 -0.90086 -3.06065 -0.87141 1.19034 1.02671 -1.15548 3.07451 -1.11140 2.98959 0.93639 3.08413 0.90194 -1.15126 -0.06140 2.04628 -2.17774 -2.23468 -0.12701 1.93216 1.95610 -2.21941 -0.16024 2.38097 -0.79057 -1.77896 1.33268 0.32264 -2.84890 -1.01517 -3.12617 1.10800 1.06420 -1.04680 -3.09581 -3.13667 1.03551 -1.01350 1.04177 -3.13664 -1.09925 -1.03803 1.06674 3.10413 -3.12368 -1.01891 1.01848 -1.06304 1.06006 3.09886 1.03320 -3.12688 -1.08809 3.13031 -1.02977 1.00902 0.02030 -2.07237 2.14777 2.18793 0.09526 -1.96778 -2.00227 2.18825 0.12521 -3.02993 1.09938 -0.90915 1.12396 -1.02991 -3.03845 -0.98409 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-0.00001 -0.00007 -0.00170 -0.00178 -0.00166 -0.00040 -0.00048 -0.00036 0.00264 0.00302 0.00277 0.00150 0.00188 0.00162 -0.00047 -0.00088 -0.00097 0.00066 0.00026 0.00017 -0.00044 -0.00138 -0.00121 -0.00215 0.00087 0.00089 0.00166 0.00168 -0.00077 -0.00029 -0.00047 -0.00087 -0.00039 -0.00057 -0.00055 -0.00007 -0.00025 -0.00099 -0.00102 -0.00110 -0.00114 -0.00116 -0.00124 -0.00143 -0.00145 -0.00153 0.00150 0.00117 0.00143 0.00097 0.00064 0.00090 0.00118 0.00085 0.00111 0.00034 0.00152 0.00082 0.00200 0.00057 0.00176 -0.00074 -0.00045 -0.00072 -0.00061 -0.00032 -0.00060 -0.00078 -0.00049 -0.00077 -0.00129 -0.00155 -0.00130 -0.00118 -0.00144 -0.00119 -0.00130 -0.00156 -0.00130 -0.00175 -0.00194 -0.00156 -0.00158 -0.00177 -0.00140 -0.00150 -0.00169 -0.00131 0.00186 0.00206 0.00198 0.00200 0.00220 0.00212 0.00184 0.00203 0.00196 -0.00160 -0.00159 -0.00180 -0.00164 -0.00164 -0.00184 -0.00144 -0.00143 -0.00164 0.00028 0.00130 -0.00080 0.00022 0.00115 0.00118 0.00144 0.00139 0.00141 0.00167 0.00169 0.00171 0.00197 0.00007 0.00004 0.00002 -0.00001 -0.00004 -0.00005 0.00027 0.00024 0.00022 -0.00078 -0.00087 -0.00119 -0.00197 -0.00206 -0.00238 -0.00076 -0.00084 0.00022 0.00015 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00007 -0.00006 0.00007 -0.00003 0.00009 -0.00001 0.00012 0.00007 0.00011 0.00006 -0.00009 -0.00016 0.00001 -0.00006 -0.00003 0.00003 0.00001 0.00008 2.67073 2.75952 2.80362 2.81598 2.78850 2.66119 2.64416 1.92338 2.96249 2.94338 2.09161 2.98740 2.85477 2.09954 2.93315 2.92916 2.92842 2.09234 2.96740 2.92313 2.10007 2.09002 2.09072 2.09279 2.09118 2.10211 2.10129 2.65530 2.94614 2.09249 2.09693 2.91835 2.09199 2.09718 2.85977 2.74482 2.09495 2.10048 2.71555 2.69104 2.09006 2.09218 2.08943 2.66872 2.66434 2.06761 2.65492 2.07054 2.70017 2.06739 2.09506 2.09510 2.07950 2.04339 1.96705 2.04376 2.03407 1.91873 2.16960 2.19443 1.95478 1.90706 1.87941 1.89759 1.90955 1.91530 1.86753 1.95912 1.87338 1.98535 1.89550 1.87924 1.92487 1.89805 1.91610 1.89772 1.92254 1.90416 1.88185 1.95137 1.86709 1.97545 1.90561 1.87922 1.91574 1.91960 1.92818 1.91402 1.91689 1.86891 1.91197 1.90255 1.92023 1.92228 1.94274 1.86326 1.90001 1.94482 1.93251 1.89955 1.92106 1.86557 2.09368 1.89526 2.29397 2.04221 1.87587 1.88463 1.89778 1.88673 1.86982 1.98093 1.89342 1.89953 1.93099 1.90157 1.85282 2.22614 1.86624 2.19001 2.01102 1.87306 1.90205 1.90590 1.92422 1.83917 1.87985 2.31989 2.08344 1.94778 1.93985 1.93950 1.87777 1.87585 1.87993 1.86467 2.28735 2.13116 2.06364 2.09863 2.12091 2.05796 2.12576 2.09947 2.17207 1.98786 2.12325 2.10692 2.11768 2.05859 1.94577 1.94562 1.83879 1.90643 1.91306 1.91305 -0.00128 3.13946 1.06876 -1.06680 -3.14057 1.02432 -1.07932 3.12449 -1.40708 2.77246 0.69309 0.02719 -2.06793 2.14130 2.46278 0.36767 -1.70630 1.31561 -0.82384 -2.83571 -1.08864 3.05510 1.04323 3.11945 0.00061 -0.05169 3.11265 -0.00450 3.13435 -3.11602 0.02283 -0.97867 1.21105 -3.01057 1.13046 -2.96300 -0.90143 -3.06120 -0.87148 1.19009 1.02572 -1.15650 3.07341 -1.11254 2.98843 0.93515 3.08270 0.90049 -1.15279 -0.05990 2.04745 -2.17631 -2.23372 -0.12637 1.93305 1.95728 -2.21856 -0.15913 2.38131 -0.78905 -1.77815 1.33468 0.32322 -2.84714 -1.01591 -3.12662 1.10728 1.06359 -1.04712 -3.09641 -3.13745 1.03502 -1.01427 1.04048 -3.13820 -1.10055 -1.03921 1.06529 3.10294 -3.12498 -1.02047 1.01717 -1.06479 1.05812 3.09729 1.03162 -3.12866 -1.08949 3.12881 -1.03146 1.00771 0.02216 -2.07031 2.14975 2.18993 0.09746 -1.96566 -2.00043 2.19029 0.12717 -3.03152 1.09779 -0.91095 1.12232 -1.03155 -3.04029 -0.98553 -3.13940 1.13505 3.10377 0.00350 -0.01153 -3.11180 -1.05568 3.10085 1.11748 1.07241 -1.05425 -3.03762 3.09673 0.97007 -1.01330 -1.04266 1.05357 -3.13621 1.09050 -3.09645 -1.00305 3.12109 -1.06586 1.02754 0.72033 2.82919 -1.44119 -2.46980 -0.36095 1.65186 -0.00622 3.13883 -3.10759 0.03746 0.00656 -3.13259 -3.13794 0.00610 3.13414 -0.01017 -0.00367 3.13520 3.14054 0.00039 -0.00415 3.13889 3.14030 -0.00037 0.00147 -3.13921 -0.00003 -3.14062 3.14013 -0.00045 -3.13846 0.00216 0.00230 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.007461 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.689058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 23 23 23 21 23 4 10 12 11 18 40 5 7 24 8 11 25 8 9 10 26 9 13 27 28 29 30 31 32 33 14 15 34 35 17 36 37 15 16 38 39 18 19 41 42 43 20 21 44 22 45 22 46 47 48 49 1.4132 1.4603 1.4835 1.49 1.4755 1.4083 1.3993 1.0178 1.5678 1.5577 1.1068 1.5808 1.5107 1.111 1.5521 1.5501 1.5497 1.1072 1.5702 1.5469 1.1113 1.106 1.1064 1.1075 1.1066 1.1124 1.112 1.405 1.5591 1.1073 1.1097 1.5443 1.1071 1.1098 1.5133 1.4525 1.1085 1.1115 1.437 1.4241 1.106 1.1071 1.1057 1.4123 1.4099 1.0941 1.4049 1.0957 1.429 1.094 1.1086 1.1087 1.1004 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 21 4 4 10 11 11 18 2 2 2 5 5 7 4 4 4 8 8 11 8 8 8 9 9 10 4 4 4 9 9 13 5 5 5 6 6 28 6 6 6 7 7 30 2 2 2 6 6 32 3 3 5 2 2 2 15 15 34 7 7 7 17 17 36 11 11 15 12 12 12 14 14 38 14 14 18 13 13 13 41 41 42 3 3 16 16 16 21 18 18 22 1 1 19 20 20 21 1 1 1 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 10 12 12 18 40 40 5 7 24 7 24 24 8 11 25 11 25 25 9 10 26 10 26 26 9 13 27 13 27 27 6 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 5 14 14 15 34 35 34 35 35 17 36 37 36 37 37 15 16 16 14 38 39 38 39 39 18 19 19 41 42 43 42 43 43 16 20 20 21 44 44 22 45 45 19 22 22 21 46 46 47 48 49 48 49 49 117.0885 112.7072 117.1112 116.5762 109.931 124.3182 125.7282 111.99 109.2792 107.701 108.7192 109.4024 109.7288 106.9958 112.2345 107.3498 113.7416 108.6157 107.681 110.2756 108.7647 109.7903 108.7241 110.1538 109.0984 107.8234 111.7966 106.9718 113.1875 109.1898 107.6736 109.7673 109.9913 110.4766 109.6756 109.8247 107.0652 109.5469 109.0123 110.0138 110.1491 111.3144 106.746 108.8683 111.4282 110.7384 108.8517 110.0528 106.8716 119.9673 108.5923 131.4228 117.0019 107.4835 108.0 108.7194 108.1159 107.1188 113.5041 108.4879 108.8386 110.6336 108.9566 106.1459 127.548 106.9293 125.4794 115.1869 107.3357 108.9767 109.2095 110.2592 105.3831 107.7065 132.9231 119.3701 111.5991 111.152 111.1272 107.5863 107.4752 107.7081 106.8396 131.0522 122.1081 118.2392 120.2389 121.5217 117.9135 121.7849 120.3016 124.4518 113.8943 121.6539 120.7144 121.3428 117.9427 111.4843 111.4744 105.3568 109.2366 109.6059 109.6065 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 23 23 21 21 21 10 10 10 12 12 12 4 4 4 12 12 12 4 4 4 10 10 10 18 18 40 40 11 11 40 40 2 2 2 7 7 7 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 11 11 11 25 25 25 4 4 8 8 25 25 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 4 4 4 13 13 13 27 27 27 4 4 4 9 9 9 27 27 27 3 3 5 5 2 2 2 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 11 11 11 16 16 16 11 11 15 15 14 14 19 19 14 14 18 18 3 3 16 16 16 16 44 44 18 18 45 45 1 1 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 23 23 23 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 19 22 47 48 49 5 7 24 5 7 24 6 32 33 6 32 33 15 34 35 15 34 35 5 14 5 14 16 20 16 20 8 11 25 8 11 25 8 11 25 9 13 27 9 13 27 9 13 27 6 28 29 6 28 29 6 28 29 3 14 3 14 3 14 5 28 29 5 28 29 5 28 29 7 30 31 7 30 31 7 30 31 2 32 33 2 32 33 2 32 33 6 30 31 6 30 31 6 30 31 17 36 37 17 36 37 17 36 37 15 16 15 16 14 38 39 14 38 39 14 38 39 41 42 43 41 42 43 41 42 43 12 38 39 12 38 39 18 19 18 19 3 20 3 20 21 44 21 44 22 45 22 45 1 22 1 22 21 46 21 46 20 46 20 -0.0677 179.8805 61.2434 -61.1223 -179.9372 58.7868 -61.7389 179.1152 -80.5965 158.8778 39.7318 1.4065 -118.6565 122.5287 141.0211 20.9581 -97.8567 75.4058 -47.152 -162.4189 -62.4124 175.0298 59.7629 178.7566 0.114 -2.8924 178.465 -0.3077 179.5343 -178.63 1.212 -56.0297 69.4044 -172.4658 64.8209 -169.745 -51.6152 -175.3622 -49.9281 68.2016 58.8264 -66.2041 176.1565 -63.6787 171.2908 53.6514 176.7077 51.6772 -65.9622 -3.5178 117.2432 -124.7752 -128.038 -7.277 110.7045 112.0764 -127.1626 -9.181 136.4195 -45.2964 -101.9271 76.3571 18.486 -163.2298 -58.165 -179.1165 63.4836 60.9744 -59.9772 -177.377 -179.718 59.3305 -58.0694 59.6893 -179.7163 -62.9824 -59.4749 61.1195 177.8534 -178.9738 -58.3794 58.3545 -60.9077 60.7372 177.5514 59.198 -179.1571 -62.3429 179.3534 -59.0017 57.8125 1.163 -118.7379 123.0583 125.3591 5.4581 -112.7457 -114.7213 125.3777 7.1739 -173.6019 62.9901 -52.0903 64.3982 -59.0097 -174.0901 -56.3843 -179.7923 65.1273 177.8168 0.1261 -0.6149 -178.3056 -60.5522 177.5981 63.9445 61.365 -60.4848 -174.1384 177.3327 55.4829 -58.1707 -59.7441 60.3629 -179.6932 62.4815 -177.4115 -57.4676 178.8102 -61.0828 58.8611 41.3169 162.1507 -82.506 -141.3963 -20.5626 94.7807 -0.3128 179.8896 -178.0644 2.1379 0.3793 -179.48 -179.7907 0.3499 179.5725 -0.5842 -0.2064 179.637 179.9351 0.024 -0.2433 179.8456 179.9189 -0.0255 0.0776 -179.8667 0.0035 -179.9349 179.916 -0.0224 -179.8185 0.1219 0.1313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.062853 0.000000 5.516191 4.527644 0.000000 8.079276 1.492967 3.688247 0.000000 7.445161 2.567807 2.524035 1.566982 0.000000 9.194557 2.504373 4.878817 2.570526 2.522381 0.000000 9.604532 2.468024 4.852439 1.563313 2.509624 2.530556 0.000000 8.108549 2.947202 3.526302 2.531866 1.548690 1.543508 2.994337 0.000000 10.168076 2.924558 5.418128 2.526472 2.913453 1.543489 1.548967 2.525479 0.000000 8.705710 1.501254 5.135632 2.463501 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0.51816 0.28698 0.51639 0.27476 0.51226 0.27122 0.51569 0.27020 0.51205 0.25902 0.51598 0.28321 0.51271 0.27654 0.51227 0.28173 0.50317 0.20818 0.51670 0.26013 0.51586 0.27365 0.51531 0.26379 0.52016 0.23226 0.52011 0.24684 0.51439 0.23377 0.51762 0.26343 0.51768 0.26347 0.51507 0.24465 -1.7714 -0.3906 -1.0034 2.0730 -145.6056 -121.8821 -140.2337 10.9581 3.0296 -1.9927 -9.6985 14.0251 -4.3266 10.9581 3.0296 -1.9927 44.1138 -40.8130 -6.3708 61.2181 39.3603 -16.1121 3.4180 -0.2824 -0.2468 1.5017 -10469.9441 -1358.5811 -878.8306 189.5258 69.3388 -55.9517 9.7534 18.0247 20.6182 -1763.5189 -1906.4534 -406.1108 -2.5068 32.0946 -13.5487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.144141 0.000000 5.584629 4.508822 0.000000 8.214866 1.483481 3.747161 0.000000 7.542554 2.529938 2.528013 1.567826 0.000000 9.317296 2.472862 4.888421 2.565902 2.562728 0.000000 9.737938 2.480527 4.922254 1.557684 2.540077 2.548926 0.000000 8.263752 2.921958 3.526732 2.530986 1.580799 1.552112 2.994003 0.000000 10.317385 2.901676 5.498093 2.527713 2.988334 1.550063 1.570232 2.545425 0.000000 8.780377 1.489978 5.113773 2.475326 2.988547 1.549699 2.959282 2.521530 2.519223 0.000000 6.036351 3.123636 1.408272 2.555934 1.510706 3.728345 3.893373 2.589234 4.427238 3.750931 0.000000 7.078997 1.475479 4.491526 2.524430 3.276919 3.732209 3.823525 3.870936 4.366403 2.522731 3.173402 0.000000 10.612428 3.045479 6.168285 2.570724 3.927919 3.719995 1.546883 4.453651 2.602162 3.700742 5.100769 4.220660 0.000000 5.114912 3.176144 2.284541 3.204297 2.658021 4.319458 4.718558 3.457031 5.222157 3.850411 1.405047 2.594086 5.705809 0.000000 5.745987 2.587817 3.758969 3.305330 3.327508 4.152979 4.772179 3.813097 5.143835 3.180115 2.618393 1.559121 5.504528 1.513333 0.000000 3.764108 4.614095 2.277671 4.521007 3.788903 5.661564 6.016644 4.606405 6.570940 5.278232 2.296199 3.888165 7.015664 1.452519 2.636597 0.000000 12.086071 4.494598 7.384322 3.960088 5.110879 4.604245 2.585173 5.439811 3.171203 4.875526 6.418676 5.738269 1.544297 7.155424 7.005506 8.450512 0.000000 4.203252 5.254795 1.399272 4.762792 3.722171 5.931775 6.100931 4.629092 6.693568 5.903090 2.298841 4.849971 7.239196 2.333299 3.798134 1.436960 8.552971 0.000000 2.497814 5.657697 3.621265 5.774002 5.174007 6.869116 7.307948 5.905584 7.854974 6.302928 3.703377 4.661141 8.198465 2.637283 3.306413 1.424097 9.679204 2.469856 0.000000 3.693522 6.659861 2.558929 6.122001 5.047330 7.283236 7.413063 5.913721 8.026585 7.305532 3.685815 6.193408 8.545619 3.683710 5.081371 2.493322 9.821734 1.412269 2.886410 0.000000 1.413197 6.960836 4.172201 6.915568 6.170620 8.044442 8.414807 6.934812 8.998892 7.611947 4.660452 6.023939 9.354786 3.847696 4.696663 2.432223 10.800733 2.795953 1.409855 2.463005 0.000000 2.382222 7.391709 3.769379 7.067304 6.124120 8.228080 8.465126 6.943871 9.078629 8.048450 4.659762 6.677159 9.511870 4.258072 5.429988 2.833831 10.868674 2.413685 2.478736 1.404892 1.428963 0.000000 1.460291 8.198772 6.415399 8.516695 8.035031 9.546775 10.070684 8.680244 10.608211 8.798446 6.579428 6.974922 10.825245 5.430060 5.677550 4.301369 12.344712 5.117364 2.879025 4.910184 2.451333 3.722070 0.000000 7.935853 2.103376 3.740036 1.106806 2.199096 3.671768 2.194396 3.502812 3.499592 3.411161 2.729759 2.630365 2.751550 3.256295 3.465577 4.404560 4.179758 4.627652 5.588725 5.911035 6.667881 6.808925 8.257187 0.000000 8.018869 3.454572 2.582612 2.175144 1.110999 3.232878 2.667121 2.203296 3.259729 3.940204 2.129804 4.259914 4.077410 3.475894 4.348835 4.366867 5.048122 3.946104 5.787295 5.114200 6.614451 6.339426 8.663790 2.555511 0.000000 9.949821 3.429721 5.681704 3.672652 3.529545 1.107207 3.518810 2.190584 2.193453 2.179517 4.598854 4.589962 4.587816 5.123049 4.883505 6.405685 5.266766 6.682289 7.553031 7.991393 8.713041 8.909741 10.144385 4.777945 4.137306 0.000000 9.936375 3.418525 4.788070 2.161460 2.674526 3.246581 1.111284 3.301079 2.201755 3.930656 4.033856 4.647860 2.161383 5.089321 5.434695 6.238657 2.777973 6.068866 7.594336 7.277912 8.571631 8.439534 10.415545 2.530051 2.322540 4.156902 0.000000 7.636625 3.302686 3.471265 3.255442 2.217572 2.188210 3.988684 1.106004 3.505226 2.753076 2.594490 3.911543 5.375832 3.139880 3.460351 4.164960 6.448211 4.321942 5.343903 5.566622 6.367568 6.467083 8.004541 4.145440 2.977166 2.519962 4.365666 0.000000 8.884552 3.937758 3.853662 3.313780 2.224116 2.190417 3.420031 1.106388 2.814227 3.488888 3.261320 4.951712 4.940795 4.321927 4.860686 5.304205 5.686575 5.060971 6.636508 6.215129 7.530890 7.356314 9.424900 4.230634 2.328563 2.514332 3.431683 1.779195 0.000000 11.118144 3.283600 6.519302 3.264988 3.993399 2.178901 2.211360 3.501574 1.107456 2.750622 5.368359 4.730328 2.591744 6.008166 5.692486 7.411837 2.887949 7.660454 8.629687 9.021163 9.839981 10.017206 11.301093 4.157995 4.333034 2.508032 2.968906 4.340778 3.813872 0.000000 10.875547 3.920325 5.759005 3.305854 3.399200 2.191228 2.225646 2.812469 1.106634 3.488862 4.890084 5.358572 3.298891 5.870717 5.993214 7.124871 3.482160 7.049229 8.467442 8.304738 9.519241 9.453120 11.277499 4.221430 3.366693 2.522873 2.341449 3.820431 2.628484 1.776887 0.000000 8.203043 2.160643 5.082317 3.224921 3.375031 2.180117 3.970034 2.748805 3.485102 1.112358 3.763364 2.607117 4.781373 3.580942 2.764567 4.908507 5.986926 5.673512 5.791325 7.034791 7.108985 7.649235 8.143752 4.084052 4.424283 2.495514 4.865155 2.513398 3.749092 3.759918 4.337987 0.000000 9.702460 2.151766 6.206743 3.243283 4.008187 2.195452 3.370409 3.496412 2.778618 1.112040 4.833429 3.109549 3.719546 4.863973 4.001656 6.293488 4.723416 6.983992 7.240726 8.389266 8.586048 9.093666 9.612855 4.100793 4.883577 2.506111 4.432522 3.763867 4.349843 2.545159 3.780625 1.786613 0.000000 6.995997 2.094009 4.542867 2.670866 3.584872 4.500132 3.970898 4.531903 4.860377 3.437978 3.379946 1.107311 4.155244 2.853906 2.182919 3.956363 5.693562 4.843633 4.681670 6.112254 5.962334 6.576611 6.931903 2.301416 4.390881 5.458738 4.666768 4.700758 5.547312 5.246341 5.823972 3.679828 3.968040 0.000000 7.598347 2.102462 5.549401 3.425889 4.280692 4.220692 4.506329 4.641528 4.878953 2.765547 4.229880 1.109682 4.662101 3.516614 2.176737 4.720818 6.114226 5.815140 5.280851 7.125952 6.677082 7.482040 7.289973 3.579043 5.287562 4.923425 5.447797 4.606111 5.737999 5.018000 5.937368 2.727999 2.995993 1.783511 0.000000 10.607212 2.709623 6.559167 2.819058 4.283675 3.662300 2.168983 4.641721 2.820707 3.259380 5.344185 3.801846 1.107054 5.709407 5.216306 7.085640 2.194386 7.516617 8.166072 8.873620 9.413315 9.729640 10.673387 3.091160 4.685216 4.447732 3.073020 5.424881 5.289094 2.518340 3.730638 4.313888 3.025032 3.854593 3.998436 0.000000 10.298019 3.344115 6.067514 2.738004 4.141862 4.514854 2.175569 5.003670 3.545498 4.344663 5.098546 4.227010 1.109774 5.644273 5.524956 6.843874 2.174839 7.050549 7.972309 8.293137 9.072490 9.218051 10.527579 2.452870 4.217884 5.479885 2.513584 5.883569 5.535272 3.674922 4.208135 5.348254 4.474312 3.871390 4.734263 1.772135 0.000000 5.178663 3.489702 4.404597 4.256737 4.357304 5.230750 5.739148 4.913470 6.194277 4.144228 3.468923 2.165574 6.319899 2.150111 1.108541 2.753326 7.849051 4.116507 2.930996 5.229262 4.328911 5.298358 4.894858 4.225669 5.325033 5.929152 6.401491 4.501516 5.948242 6.682931 7.074841 3.663906 4.835561 2.483003 2.441346 5.965274 6.223003 0.000000 6.129442 2.886132 4.234414 3.779344 3.637072 3.888452 5.093996 3.645323 5.125081 2.920569 3.100416 2.189403 5.921108 2.165788 1.111542 3.194787 7.349329 4.308301 3.780306 5.562684 5.137986 5.890946 5.993505 4.208020 4.718722 4.397463 5.821816 3.058498 4.680085 5.616199 5.942185 2.155817 3.704672 3.094811 2.486145 5.550565 6.129555 1.765820 0.000000 6.330435 5.076419 1.017798 4.084243 2.776955 5.148757 5.005938 3.723678 5.575825 5.629873 2.152984 5.274545 6.308577 3.259369 4.690901 3.264026 7.372374 2.158041 4.554416 2.930916 4.936279 4.290017 7.274279 4.092627 2.413412 5.912757 4.653329 3.841946 3.770863 6.651148 5.651653 5.713494 6.707710 5.292824 6.356399 6.845823 6.220841 5.392070 5.127638 0.000000 12.547136 4.724610 7.751932 4.334415 5.340346 4.324879 2.862897 5.343438 2.854262 4.759807 6.743758 6.082265 2.205812 7.498393 7.289794 8.845499 1.106018 8.960991 10.094833 10.260318 11.248327 11.326780 12.788310 4.795172 5.329356 4.778587 3.147325 6.335592 5.501527 2.316144 3.029041 5.855078 4.485131 6.226335 6.388487 2.574728 3.108450 8.195351 7.472660 7.729910 0.000000 12.255773 5.096772 7.318473 4.263580 5.211267 5.064672 2.861304 5.652936 3.578252 5.549464 6.528947 6.332659 2.201016 7.423844 7.489129 8.625959 1.107127 8.548365 9.909618 9.736501 10.934935 10.862065 12.635123 4.385966 4.909856 5.754343 2.600329 6.722327 5.736236 3.551719 3.615712 6.642010 5.560258 6.208897 6.850304 3.118327 2.535651 8.357599 7.891135 7.162888 1.785764 0.000000 12.736607 5.135792 8.266336 4.764596 6.047795 5.526949 3.543206 6.437331 4.163720 5.592845 7.272024 6.246724 2.199613 7.896359 7.629027 9.189152 1.105686 9.370917 10.351380 10.637243 11.495553 11.628237 12.922754 4.840993 6.032901 6.169397 3.794370 7.407292 6.751825 3.723441 4.544715 6.695156 5.298379 6.106229 6.493585 2.535834 2.520152 8.382101 8.017057 8.300177 1.783334 1.786885 0.000000 2.791067 5.628916 4.467147 6.010565 5.622481 7.021715 7.561482 6.259467 8.063148 6.237007 4.256372 4.447358 8.329141 2.966675 3.105075 2.189646 9.848702 3.465647 1.094128 3.980535 2.190383 3.475794 2.578534 5.847451 6.373947 7.668107 7.988480 5.654536 7.101720 8.729195 8.779295 5.642258 7.068824 4.519850 4.854549 8.153297 8.120917 2.415999 3.510553 5.449973 10.246267 10.190931 10.452037 0.000000 4.556451 7.315990 2.911006 6.598187 5.427064 7.731617 7.749768 6.284159 8.366118 7.940163 4.239407 7.009226 8.931354 4.527713 5.991809 3.492307 10.103846 2.196630 3.982064 1.095692 3.457109 2.174305 5.867090 6.389314 5.276682 8.424121 7.463232 6.031157 6.407944 9.410296 8.513118 7.747378 9.039257 6.904620 7.995690 9.372980 8.676407 6.235127 6.457466 2.898652 10.541910 9.903265 10.954725 5.076185 0.000000 2.535016 8.479366 4.715261 8.115909 7.143150 9.275108 9.486958 7.952211 10.111660 9.134082 5.704518 7.759340 10.536825 5.351656 6.511070 3.926793 11.870755 3.421423 3.447367 2.183912 2.168836 1.094000 3.992834 7.828095 7.282682 9.938003 9.405199 7.469267 8.297996 11.069020 10.442833 8.724706 10.183426 7.626117 8.552331 10.786425 10.212378 6.331099 6.953750 5.104053 12.344899 11.817909 12.630946 4.351811 2.526804 0.000000 2.132458 7.760454 6.396425 8.121474 7.831415 9.351438 9.677308 8.594425 10.320824 8.490366 6.422358 6.452251 10.296500 5.211174 5.316536 4.227187 11.827984 5.179841 2.863403 5.150516 2.774471 4.096954 1.108637 7.766865 8.484377 10.021951 10.060376 8.013444 9.413350 10.961625 11.057899 7.915443 9.249549 6.288928 6.716316 10.110677 9.929759 4.424471 5.776446 7.292777 12.329249 12.148418 12.332056 2.369395 6.148442 4.497950 0.000000 2.132354 7.887655 6.391008 8.334115 7.821825 9.088652 9.873304 8.280721 10.258822 8.319257 6.419919 6.688628 10.674638 5.211965 5.306340 4.225149 12.192666 5.175449 2.862489 5.147067 2.773466 4.095049 1.108659 8.211271 8.540738 9.591379 10.292162 7.510817 9.041809 10.914638 10.936067 7.562659 9.103793 6.817279 6.924709 10.455359 10.484956 4.548999 5.429603 7.291359 12.549358 12.543993 12.797616 2.368256 6.144528 4.496735 1.807789 0.000000 2.048054 9.287391 7.428169 9.610459 9.122613 10.636935 11.165003 9.760996 11.708089 9.880455 7.657417 8.042146 11.903711 6.527326 6.761967 5.369341 13.425124 6.094418 3.954120 5.728099 3.334124 4.429869 1.100430 9.328500 9.729161 11.216544 11.498904 9.065300 10.486952 12.398161 12.372990 9.204684 10.678793 7.976197 8.315107 11.745471 11.582287 5.948083 7.052544 8.250233 13.880636 13.710405 13.987864 3.671833 6.604166 4.457699 1.805199 1.805224 0.000000 0.6784226 0.1226785 0.1157411 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= 268 269 269 269 269 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15580 LenP2D= 49133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.36D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -960.732586442456 -960.845250333337 -0.112663890881 -961.100447497764 -0.255197164427 -961.108916804536 -0.008469306772 -961.137338813115 -0.028422008579 -961.138851735144 -0.001512922029 -961.138936025148 -0.000084290004 -961.138951213300 -0.000015188152 -961.138762003495 0.000189209805 -961.138761561071 0.000000442424 -961.138762849692 -0.000001288621 -961.138763296648 -0.000000446956 -961.138763336997 -0.000000040348 -961.138763338827 -0.000000001830 -961.138763339079 -0.000000000252 -961.138763339143 -0.000000000064 -961.138763339125 0.000000000018 -961.138763339 17 9.568541945729e+02 -6.184503813398e+03 2.292103588846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96930780e-01 -1.53668188e-01 -3.94780882e-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 8 7 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 1 1 1 0.013022115 0.001896385 0.001296129 0.015517518 -0.009878118 -0.003069793 0.012759983 0.026497397 -0.001221740 -0.009417400 -0.006194985 0.000213285 0.001802294 -0.003975953 0.007575617 -0.001822348 0.001987957 -0.004726934 0.006463079 0.001465874 0.011250617 -0.003791321 0.001313993 -0.010611158 -0.004262534 -0.001918948 -0.006154762 -0.012160859 0.006747494 0.004285202 0.005897095 -0.013168608 0.004689399 -0.008071685 0.013902937 0.007168169 0.002187508 0.004548714 0.001774454 0.007794679 -0.007279021 0.000879206 -0.000633032 0.008859169 -0.004630592 -0.009163440 -0.013287000 -0.000714176 -0.003539893 0.001740800 0.002168525 -0.005543680 -0.004041061 -0.000147075 -0.007037455 0.004152838 -0.001062012 -0.017138617 -0.008045101 -0.001211088 0.012284160 -0.017074740 0.002907580 0.005760287 0.008589230 -0.000129175 0.011420725 -0.007718999 0.001940887 -0.002510559 0.001130851 -0.005004106 0.002530560 0.005368289 0.001076356 0.000849760 0.001036750 0.002174918 0.001350396 0.003453698 0.001226522 -0.000122011 0.000881920 0.000436775 -0.001928913 -0.001458319 -0.001655066 -0.000695342 0.001935460 0.000257690 -0.000161599 -0.002025660 -0.003256074 0.000679085 -0.001332733 0.001019170 -0.000830902 -0.000432733 -0.006136201 -0.000935246 -0.000259702 -0.003894455 0.001339849 -0.001625486 -0.000508293 0.001043207 -0.001922746 -0.000782576 0.000508279 -0.001354064 0.000982429 -0.001561331 -0.000564155 0.000640523 0.000055940 0.003401758 0.001444631 -0.006165724 -0.015404621 0.000955738 -0.003623511 -0.000464852 -0.006109785 0.001449944 -0.006859190 0.002694424 -0.004335207 0.003171274 0.004046896 0.001784807 0.008286740 -0.000620122 0.001174369 -0.006644567 0.000703781 0.003682851 -0.000332541 0.000461265 -0.004127798 0.007700595 0.004534532 -0.002858774 0.006787507 -0.006564282 0.001080691 0.008406274 -0.000595252 0.026497397 0.006127148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.149552060550 -961.149603674797 -0.000051614247 -961.149603371906 0.000000302891 -961.149603954470 -0.000000582564 -961.149603967949 -0.000000013479 -961.149603971363 -0.000000003415 -961.149603971748 -0.000000000385 -961.149603971743 0.000000000005 -961.149603971781 -0.000000000038 -961.149603972 9 9.561720844268e+02 -6.148344827468e+03 2.274423719845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775119 -14.030259 -13.973740 -9.945027 -9.938897 -9.925705 -9.922178 -9.920379 -9.912490 -9.910871 -9.908189 -9.901281 -9.898815 -9.893087 -9.893079 -9.893033 -9.890473 -9.889530 -9.888116 -9.886638 -9.885733 -9.879811 -9.876132 -0.949437 -0.886229 -0.839327 -0.755161 -0.743002 -0.718513 -0.703244 -0.693858 -0.666423 -0.663349 -0.642459 -0.635970 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0.304609 0.307596 0.310198 0.311868 0.318585 0.326844 0.332052 0.335017 0.347275 0.352965 0.355677 0.360272 0.367598 0.368578 0.373180 0.380895 0.383154 0.390162 0.397970 0.405007 0.408064 0.412687 0.417158 0.422365 0.426752 0.429486 0.438815 0.443813 0.454881 0.458670 0.464380 0.469552 0.473739 0.479207 0.480452 0.494882 0.502317 0.512226 0.519136 0.527235 0.532495 0.543463 0.563965 0.579328 0.582558 0.590287 0.598411 0.608950 0.615526 0.632718 0.636614 0.642050 0.661227 0.671692 0.675418 0.690993 0.695100 0.714530 0.731460 0.771643 0.779341 0.802471 0.805572 0.840339 0.841144 0.865431 0.873240 0.885517 0.899044 0.911906 0.919355 0.929518 0.939996 0.950767 0.959337 0.973075 0.979804 0.988073 1.000736 1.019651 1.023976 1.038238 1.044711 1.056730 1.062025 1.074342 1.086154 1.090764 1.096229 1.105534 1.116690 1.129513 1.131988 1.138341 1.148193 1.151365 1.178602 1.179714 1.190030 1.195775 1.199394 1.211953 1.229369 1.240417 1.265544 1.278667 1.312572 1.338100 1.345740 1.384669 1.394065 1.436161 1.454075 1.478145 1.482940 1.532409 1.615854 1.704054 1.815537 22.348877 22.489274 22.524877 22.540138 22.568739 22.578990 22.585923 22.614232 22.632277 22.644787 22.659199 22.668181 22.678686 22.694813 22.714631 22.725053 22.744183 22.746623 22.781881 22.845150 31.533587 31.577790 41.578471 29.116616 22.044799 22.048500 15.956994 15.958403 15.954521 15.953347 15.958381 15.958597 15.958176 15.956747 15.958113 15.955311 15.952385 15.957098 15.957933 15.956567 15.953589 15.955124 15.957401 15.953483 15.957806 15.957499 2.533774 1.803662 1.605276 1.565194 1.446907 1.603504 1.370829 1.477552 1.541253 1.686181 1.438260 1.559915 1.654477 1.459046 1.483408 1.446275 1.513949 1.383203 1.576615 1.381945 1.513393 1.241552 1.601506 1.119214 1.183130 1.250967 1.220515 1.332039 1.135823 1.155031 1.124914 1.106159 1.172016 1.191116 1.196058 1.204016 1.213735 1.381195 1.229107 1.278317 1.285629 1.250085 1.223792 1.300781 1.335430 1.242092 1.295127 1.293545 1.276744 1.364476 1.418123 1.211462 2.029020 1.309705 1.367185 1.491397 1.626218 1.203352 1.419654 1.682700 1.741110 1.508861 1.730603 1.591839 1.648350 1.458396 1.130830 1.357749 1.234737 1.158393 1.102906 1.122508 1.294533 1.195786 1.127134 1.167875 1.292409 1.419222 1.228591 1.240804 1.305597 1.313724 1.452983 1.175812 1.407004 1.160510 1.245700 1.457596 1.295489 1.249461 1.194343 1.464491 1.285319 1.382313 1.340143 1.785674 1.252411 1.317081 1.399868 1.698383 1.473904 1.439111 1.527260 1.721239 1.364781 1.192122 1.320321 1.439478 1.352386 1.390520 1.318908 1.539032 1.559833 1.485384 1.643460 1.450385 1.314263 2.036482 1.676723 1.861673 1.631143 1.639170 1.680219 1.605730 1.861718 2.040119 1.602423 1.777829 1.560207 1.773387 1.884280 1.605722 2.304766 1.994624 1.724554 2.097026 1.696515 2.146256 2.102654 1.830712 2.093369 2.052886 2.354882 2.015412 2.323919 2.293572 1.932535 2.453059 2.079031 2.565939 1.845106 2.394101 1.867545 1.848131 2.127406 2.431838 2.115162 1.854697 1.770016 1.966078 2.039909 1.985640 1.770248 2.204115 2.351769 2.060491 2.088914 2.126029 2.821157 2.468390 2.047281 2.126118 1.923631 2.200302 2.390579 2.423407 2.426109 2.508260 2.545465 2.401005 2.523349 2.924754 2.346347 2.652110 2.803598 2.823636 2.939987 2.514822 2.749483 2.859193 2.743900 2.889745 2.910876 2.880497 2.977769 2.948275 3.015544 2.808827 2.902218 2.923293 2.678324 2.571263 2.743586 2.892442 2.756837 2.824206 2.753992 2.895914 2.828409 2.795391 2.870377 2.879439 2.676150 2.785898 2.660507 2.658182 2.727278 2.773304 2.907356 2.822958 2.813315 2.866044 2.789333 3.051937 2.824261 2.812705 2.901627 2.903899 2.945766 3.005490 2.997925 3.440285 3.696918 3.745099 3.585990 5.378316 57.410538 57.414083 57.391112 57.409317 57.412814 57.410037 57.410542 57.412006 57.401056 57.399783 57.397660 57.392433 57.396506 57.386156 57.387493 57.396751 57.382849 57.400650 57.393667 57.389297 80.072010 80.072111 105.841083 9.561720844268D+02 PT5419.500S 2017-10-30T20:21:26.000+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 47 48 49 O N 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 H H H -0.265832 -0.059599 -0.497915 -0.307659 -0.184806 -0.090545 0.020052 -0.530091 -0.535622 -0.408654 0.247155 -0.445698 -0.435295 0.192196 -0.565823 0.189952 -0.727894 0.168712 -0.617504 -0.343896 0.309577 -0.364784 -0.538439 0.256520 0.209667 0.209355 0.185463 0.243907 0.215679 0.220836 0.216435 0.194856 0.208847 0.216512 0.214107 0.228928 0.200809 0.210753 0.206001 0.288648 0.223164 0.210487 0.220897 0.247576 0.233050 0.251847 0.218947 0.218844 0.240278 0.00000 -9.92571 -9.92218 -9.92038 -9.91249 -9.91087 -9.90819 -9.90128 -9.89882 -9.89309 -9.89308 -9.89303 -9.89047 -9.88953 -9.88812 -9.88664 -9.88573 -9.87981 -9.87613 -0.94944 -0.88623 -0.83933 -0.75516 -0.74300 -0.71851 -0.70324 -0.69386 -0.66642 -0.66335 -0.64246 -0.63597 -0.61612 -0.58931 -0.56805 -0.56108 -0.53910 -0.53061 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 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0.51771 0.29623 0.51675 0.28127 0.51503 0.27429 0.51644 0.27426 0.51174 0.25595 0.51503 0.29331 0.51286 0.27900 0.51267 0.27796 0.49498 0.21124 0.51271 0.26690 0.51128 0.28282 0.51116 0.27183 0.51561 0.24432 0.51547 0.25594 0.51193 0.24311 0.51207 0.27174 0.51204 0.27164 0.51357 0.24622 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 O N 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 H H H -0.272599 -0.077575 -0.495565 -0.287983 -0.185200 -0.111161 0.025680 -0.505844 -0.519982 -0.378324 0.236224 -0.426850 -0.435139 0.168698 -0.549584 0.179831 -0.713363 0.185139 -0.593400 -0.343821 0.303759 -0.356075 -0.536629 0.250698 0.199853 0.211402 0.182714 0.235820 0.207703 0.214358 0.214305 0.186065 0.201977 0.210679 0.209303 0.232314 0.191651 0.208137 0.209370 0.293784 0.220387 0.205903 0.217013 0.240069 0.228589 0.244956 0.216187 0.216321 0.240204 0.00000 -8.49591324e-01 -1.20657806e-01 -3.10776939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1594 -0.3067 -0.7899 2.3197 -147.4688 -120.9026 -140.3567 10.6738 2.6067 -1.1656 -11.2261 15.3401 -4.1140 10.6738 2.6067 -1.1656 22.2388 -35.4449 -4.0692 62.7238 41.5691 -13.5961 -1.4120 1.4942 0.3720 2.7900 -10855.0585 -1383.0727 -875.2070 195.9524 84.8298 -55.0346 -5.9791 35.4332 -1.9745 -1780.1711 -1950.7861 -412.8126 -2.7973 33.8914 -15.3040 0 -961.149604 4.131E-9 4.104E-5 -8.3463469,11.4049947,-3.0586478,7.9357225,1.9380214,-0.8665948 C01 [X(C20H26N2O1)] -0.8495913 -0.1206578 -0.3107769 @ 0.000109622 0.000065562 0.000009695 -0.000001681 -0.000033782 0.000067607 0.000023008 0.000062193 0.000018092 -0.000054542 -0.000078052 -0.000027999 0.000062545 0.000091492 0.000028743 -0.000011105 0.000012242 0.000024422 0.000051800 0.000040454 0.000029727 -0.000013474 -0.000024004 -0.000051995 -0.000042239 -0.000017550 -0.000059436 -0.000034578 0.000071756 -0.000055552 -0.000053700 -0.000130932 -0.000111194 0.000001741 0.000055166 0.000033035 0.000015515 0.000033709 0.000002864 0.000126812 0.000097172 0.000040252 -0.000074800 -0.000086300 0.000002873 0.000007799 0.000066409 0.000003268 -0.000038811 -0.000009037 -0.000005953 0.000022150 -0.000095261 0.000008672 -0.000075278 0.000004629 -0.000014339 -0.000105420 -0.000015504 -0.000041613 -0.000073341 -0.000136450 -0.000006871 0.000051361 0.000125434 -0.000011161 -0.000008589 -0.000056903 0.000004700 0.000017853 0.000016439 0.000010621 -0.000014533 -0.000017946 -0.000012648 -0.000007517 0.000002857 -0.000003403 -0.000003078 -0.000009960 -0.000004534 -0.000006437 0.000023402 0.000006457 0.000007985 0.000013075 0.000011054 0.000015422 0.000014496 0.000014940 0.000014168 0.000011053 0.000010616 0.000021684 -0.000017454 0.000005503 0.000022428 -0.000009717 0.000026769 -0.000001497 -0.000003554 0.000002714 0.000004579 -0.000021332 -0.000024845 0.000001843 -0.000015681 0.000000482 -0.000002176 -0.000032912 0.000004466 0.000016704 0.000021516 0.000028675 0.000005230 0.000008361 0.000012483 -0.000018989 0.000004716 0.000022556 0.000003902 -0.000003102 0.000005674 0.000013355 -0.000004581 -0.000004535 0.000010869 -0.000003234 -0.000000389 0.000012941 0.000002587 0.000003944 0.000032640 0.000007308 -0.000010659 -0.000008537 -0.000029421 -0.000004899 -0.000013738 0.000002414 0.000006178 -0.000010746 0.000011149 0.000001434 0.000000848 -0.000012921 0.000003510 284.2267999999998 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000197060 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20509.inp" -scrdir="/scratch/" chk=000197060-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 000197060 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000050 0.027931 0.008708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.5994435961 282 656 282 84 84 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 49 49 49 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 0 0 0 284.2267999999998 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.144142 0.000000 5.584629 4.508822 0.000000 8.214865 1.483481 3.747161 0.000000 7.542554 2.529938 2.528013 1.567825 0.000000 9.317296 2.472861 4.888421 2.565903 2.562728 0.000000 9.737939 2.480526 4.922255 1.557684 2.540078 2.548925 0.000000 8.263752 2.921958 3.526732 2.530986 1.580799 1.552112 2.994003 0.000000 10.317386 2.901675 5.498093 2.527714 2.988335 1.550063 1.570233 2.545425 0.000000 8.780377 1.489978 5.113773 2.475326 2.988547 1.549699 2.959282 2.521529 2.519223 0.000000 6.036352 3.123637 1.408272 2.555933 1.510705 3.728345 3.893373 2.589234 4.427238 3.750931 0.000000 7.078997 1.475479 4.491525 2.524430 3.276919 3.732209 3.823525 3.870935 4.366403 2.522731 3.173401 0.000000 10.612428 3.045478 6.168285 2.570724 3.927918 3.719995 1.546883 4.453650 2.602163 3.700742 5.100769 4.220660 0.000000 5.114912 3.176145 2.284541 3.204296 2.658020 4.319458 4.718558 3.457031 5.222157 3.850411 1.405048 2.594086 5.705809 0.000000 5.745987 2.587817 3.758970 3.305330 3.327507 4.152979 4.772180 3.813097 5.143836 3.180116 2.618394 1.559120 5.504528 1.513334 0.000000 3.764108 4.614095 2.277671 4.521007 3.788902 5.661564 6.016644 4.606405 6.570941 5.278232 2.296199 3.888164 7.015664 1.452519 2.636597 0.000000 12.086071 4.494598 7.384322 3.960088 5.110879 4.604244 2.585172 5.439811 3.171203 4.875526 6.418675 5.738269 1.544297 7.155424 7.005506 8.450512 0.000000 4.203252 5.254796 1.399272 4.762792 3.722171 5.931775 6.100932 4.629093 6.693569 5.903090 2.298841 4.849971 7.239196 2.333299 3.798134 1.436960 8.552971 0.000000 2.497815 5.657697 3.621265 5.774001 5.174006 6.869115 7.307948 5.905584 7.854974 6.302927 3.703377 4.661141 8.198465 2.637283 3.306412 1.424096 9.679204 2.469855 0.000000 3.693523 6.659861 2.558929 6.122000 5.047329 7.283236 7.413063 5.913721 8.026585 7.305532 3.685814 6.193407 8.545619 3.683709 5.081371 2.493322 9.821733 1.412268 2.886410 0.000000 1.413197 6.960836 4.172201 6.915567 6.170620 8.044441 8.414807 6.934811 8.998891 7.611947 4.660452 6.023938 9.354786 3.847695 4.696662 2.432223 10.800732 2.795952 1.409855 2.463006 0.000000 2.382222 7.391710 3.769380 7.067303 6.124120 8.228080 8.465126 6.943871 9.078629 8.048449 4.659762 6.677159 9.511870 4.258072 5.429988 2.833831 10.868674 2.413685 2.478736 1.404892 1.428964 0.000000 1.460291 8.198772 6.415399 8.516695 8.035031 9.546774 10.070684 8.680244 10.608211 8.798445 6.579428 6.974921 10.825244 5.430059 5.677549 4.301368 12.344712 5.117364 2.879026 4.910184 2.451333 3.722070 0.000000 7.935854 2.103376 3.740036 1.106805 2.199095 3.671767 2.194395 3.502811 3.499592 3.411161 2.729759 2.630365 2.751549 3.256295 3.465578 4.404560 4.179757 4.627653 5.588725 5.911035 6.667881 6.808925 8.257187 0.000000 8.018869 3.454571 2.582612 2.175144 1.110999 3.232877 2.667120 2.203295 3.259729 3.940203 2.129803 4.259913 4.077409 3.475893 4.348834 4.366867 5.048122 3.946104 5.787295 5.114200 6.614451 6.339427 8.663790 2.555510 0.000000 9.949821 3.429721 5.681704 3.672653 3.529545 1.107208 3.518809 2.190584 2.193453 2.179516 4.598854 4.589963 4.587816 5.123049 4.883505 6.405685 5.266766 6.682290 7.553030 7.991393 8.713041 8.909742 10.144385 4.777944 4.137305 0.000000 9.936375 3.418524 4.788070 2.161460 2.674526 3.246580 1.111284 3.301078 2.201755 3.930655 4.033855 4.647860 2.161383 5.089321 5.434694 6.238657 2.777973 6.068866 7.594335 7.277912 8.571631 8.439534 10.415544 2.530051 2.322539 4.156902 0.000000 7.636626 3.302686 3.471266 3.255442 2.217572 2.188210 3.988685 1.106004 3.505225 2.753075 2.594490 3.911543 5.375832 3.139881 3.460351 4.164961 6.448211 4.321943 5.343903 5.566622 6.367568 6.467083 8.004541 4.145440 2.977166 2.519961 4.365665 0.000000 8.884553 3.937758 3.853662 3.313780 2.224117 2.190417 3.420031 1.106388 2.814227 3.488887 3.261320 4.951711 4.940795 4.321927 4.860687 5.304205 5.686575 5.060971 6.636508 6.215129 7.530890 7.356315 9.424899 4.230634 2.328563 2.514331 3.431682 1.779194 0.000000 11.118144 3.283600 6.519303 3.264989 3.993399 2.178901 2.211359 3.501574 1.107455 2.750623 5.368359 4.730328 2.591744 6.008166 5.692486 7.411837 2.887948 7.660454 8.629686 9.021162 9.839981 10.017206 11.301093 4.157995 4.333034 2.508032 2.968906 4.340778 3.813872 0.000000 10.875547 3.920325 5.759005 3.305855 3.399201 2.191228 2.225647 2.812470 1.106634 3.488862 4.890084 5.358572 3.298891 5.870718 5.993215 7.124871 3.482160 7.049230 8.467442 8.304738 9.519241 9.453120 11.277499 4.221429 3.366693 2.522873 2.341448 3.820431 2.628484 1.776887 0.000000 8.203043 2.160643 5.082317 3.224922 3.375032 2.180118 3.970034 2.748805 3.485102 1.112358 3.763364 2.607117 4.781374 3.580942 2.764567 4.908507 5.986926 5.673513 5.791325 7.034791 7.108985 7.649235 8.143751 4.084053 4.424283 2.495515 4.865155 2.513398 3.749093 3.759919 4.337988 0.000000 9.702460 2.151766 6.206744 3.243284 4.008187 2.195453 3.370409 3.496412 2.778618 1.112040 4.833429 3.109549 3.719545 4.863973 4.001656 6.293489 4.723415 6.983992 7.240726 8.389266 8.586048 9.093666 9.612855 4.100792 4.883577 2.506111 4.432521 3.763867 4.349843 2.545159 3.780625 1.786614 0.000000 6.995997 2.094009 4.542867 2.670866 3.584871 4.500131 3.970899 4.531903 4.860378 3.437979 3.379945 1.107310 4.155244 2.853905 2.182919 3.956362 5.693563 4.843633 4.681669 6.112253 5.962333 6.576611 6.931902 2.301416 4.390880 5.458738 4.666768 4.700758 5.547312 5.246342 5.823973 3.679828 3.968040 0.000000 7.598347 2.102462 5.549401 3.425888 4.280691 4.220692 4.506328 4.641528 4.878953 2.765546 4.229880 1.109682 4.662100 3.516615 2.176738 4.720818 6.114225 5.815141 5.280851 7.125952 6.677082 7.482040 7.289973 3.579042 5.287561 4.923424 5.447796 4.606110 5.737998 5.018000 5.937368 2.727999 2.995992 1.783511 0.000000 10.607212 2.709622 6.559166 2.819058 4.283674 3.662299 2.168982 4.641720 2.820707 3.259379 5.344184 3.801846 1.107054 5.709406 5.216306 7.085639 2.194386 7.516617 8.166072 8.873620 9.413314 9.729639 10.673387 3.091159 4.685215 4.447731 3.073020 5.424881 5.289093 2.518339 3.730638 4.313888 3.025031 3.854594 3.998436 0.000000 10.298019 3.344115 6.067514 2.738004 4.141862 4.514854 2.175569 5.003670 3.545498 4.344664 5.098545 4.227010 1.109774 5.644273 5.524956 6.843874 2.174840 7.050549 7.972308 8.293136 9.072489 9.218051 10.527579 2.452870 4.217883 5.479885 2.513585 5.883569 5.535273 3.674922 4.208135 5.348255 4.474312 3.871391 4.734263 1.772135 0.000000 5.178663 3.489702 4.404597 4.256737 4.357303 5.230750 5.739148 4.913469 6.194277 4.144228 3.468923 2.165574 6.319899 2.150111 1.108541 2.753325 7.849051 4.116508 2.930996 5.229261 4.328910 5.298358 4.894857 4.225669 5.325033 5.929152 6.401491 4.501516 5.948242 6.682931 7.074841 3.663906 4.835562 2.483002 2.441347 5.965273 6.223002 0.000000 6.129442 2.886132 4.234414 3.779344 3.637071 3.888452 5.093996 3.645323 5.125081 2.920569 3.100417 2.189402 5.921108 2.165789 1.111542 3.194788 7.349328 4.308302 3.780306 5.562684 5.137986 5.890946 5.993505 4.208019 4.718722 4.397463 5.821815 3.058498 4.680085 5.616199 5.942185 2.155817 3.704672 3.094810 2.486145 5.550564 6.129554 1.765820 0.000000 6.330435 5.076419 1.017797 4.084243 2.776955 5.148757 5.005939 3.723678 5.575826 5.629872 2.152984 5.274544 6.308577 3.259368 4.690900 3.264026 7.372374 2.158041 4.554415 2.930915 4.936279 4.290016 7.274279 4.092627 2.413413 5.912757 4.653329 3.841946 3.770864 6.651148 5.651654 5.713494 6.707710 5.292824 6.356398 6.845823 6.220841 5.392070 5.127638 0.000000 12.547137 4.724610 7.751932 4.334415 5.340346 4.324879 2.862897 5.343438 2.854263 4.759807 6.743758 6.082265 2.205813 7.498394 7.289794 8.845499 1.106018 8.960992 10.094833 10.260318 11.248327 11.326780 12.788310 4.795172 5.329355 4.778587 3.147325 6.335592 5.501527 2.316144 3.029041 5.855079 4.485131 6.226335 6.388486 2.574728 3.108451 8.195351 7.472660 7.729911 0.000000 12.255773 5.096772 7.318473 4.263580 5.211267 5.064672 2.861304 5.652935 3.578253 5.549464 6.528947 6.332659 2.201017 7.423844 7.489129 8.625959 1.107127 8.548366 9.909617 9.736501 10.934935 10.862065 12.635123 4.385966 4.909856 5.754344 2.600330 6.722328 5.736236 3.551719 3.615712 6.642011 5.560258 6.208897 6.850303 3.118327 2.535651 8.357599 7.891135 7.162888 1.785764 0.000000 12.736608 5.135792 8.266336 4.764596 6.047795 5.526948 3.543206 6.437331 4.163720 5.592845 7.272024 6.246724 2.199614 7.896359 7.629027 9.189152 1.105686 9.370918 10.351379 10.637243 11.495553 11.628237 12.922754 4.840993 6.032901 6.169397 3.794370 7.407292 6.751825 3.723441 4.544715 6.695157 5.298378 6.106229 6.493584 2.535835 2.520152 8.382100 8.017056 8.300177 1.783334 1.786885 0.000000 2.791067 5.628917 4.467147 6.010565 5.622481 7.021715 7.561482 6.259467 8.063148 6.237007 4.256373 4.447358 8.329141 2.966675 3.105075 2.189646 9.848702 3.465648 1.094128 3.980535 2.190383 3.475794 2.578533 5.847451 6.373947 7.668108 7.988480 5.654536 7.101720 8.729196 8.779295 5.642259 7.068824 4.519849 4.854550 8.153297 8.120917 2.415999 3.510554 5.449973 10.246267 10.190931 10.452038 0.000000 4.556452 7.315990 2.911005 6.598186 5.427064 7.731617 7.749768 6.284159 8.366118 7.940162 4.239407 7.009226 8.931353 4.527713 5.991808 3.492307 10.103845 2.196630 3.982064 1.095692 3.457109 2.174306 5.867091 6.389314 5.276682 8.424121 7.463232 6.031157 6.407944 9.410296 8.513117 7.747378 9.039257 6.904619 7.995689 9.372980 8.676407 6.235126 6.457467 2.898651 10.541910 9.903265 10.954724 5.076186 0.000000 2.535016 8.479366 4.715260 8.115908 7.143150 9.275107 9.486958 7.952210 10.111660 9.134081 5.704518 7.759339 10.536824 5.351655 6.511069 3.926792 11.870754 3.421422 3.447367 2.183912 2.168836 1.094000 3.992834 7.828095 7.282682 9.938003 9.405198 7.469267 8.297996 11.069020 10.442833 8.724706 10.183426 7.626116 8.552331 10.786424 10.212377 6.331098 6.953750 5.104052 12.344899 11.817909 12.630946 4.351810 2.526804 0.000000 2.132458 7.760454 6.396426 8.121474 7.831415 9.351439 9.677309 8.594425 10.320824 8.490366 6.422359 6.452251 10.296500 5.211174 5.316536 4.227187 11.827984 5.179842 2.863404 5.150516 2.774472 4.096954 1.108637 7.766866 8.484378 10.021952 10.060376 8.013445 9.413350 10.961625 11.057900 7.915443 9.249549 6.288928 6.716317 10.110677 9.929759 4.424471 5.776447 7.292777 12.329250 12.148418 12.332056 2.369395 6.148443 4.497950 0.000000 2.132353 7.887655 6.391008 8.334115 7.821824 9.088651 9.873303 8.280720 10.258822 8.319257 6.419919 6.688627 10.674637 5.211964 5.306339 4.225148 12.192666 5.175449 2.862490 5.147067 2.773465 4.095049 1.108659 8.211271 8.540738 9.591379 10.292161 7.510817 9.041808 10.914637 10.936067 7.562658 9.103793 6.817278 6.924709 10.455358 10.484955 4.548998 5.429602 7.291359 12.549358 12.543993 12.797616 2.368256 6.144529 4.496735 1.807790 0.000000 2.048054 9.287391 7.428169 9.610459 9.122613 10.636935 11.165004 9.760996 11.708089 9.880455 7.657417 8.042146 11.903710 6.527326 6.761967 5.369341 13.425124 6.094418 3.954121 5.728099 3.334124 4.429869 1.100430 9.328500 9.729161 11.216544 11.498904 9.065300 10.486952 12.398162 12.372991 9.204684 10.678793 7.976197 8.315108 11.745470 11.582287 5.948083 7.052544 8.250233 13.880636 13.710405 13.987864 3.671833 6.604167 4.457699 1.805199 1.805225 0.000000 C20H26N2O 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 0 284.2267999999998 AuxInfo=1/0/N:17,23,13,22,20,15,12,9,8,19,10,6,7,21,14,16,5,18,11,4,3,2,1/CRV:4.3,5.3,10.3,14.3,15.3,16.3,18.3,19.3/rA:49ONNCCCCCCCC3CCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;;s4;s5s6;s6s7;s2s6;s3s5;s2;s7;s11;s12s14;s14;s13;s3s16;s16;s18;s1s19;s20s21;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s3;s17;s17;s17;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6784227 0.1226785 0.1157411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15580 LenP2D= 49133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.36D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -960.763281860933 -960.905467076852 -0.142185215919 -961.113194903278 -0.207727826426 -961.118950942488 -0.005756039209 -961.147886813010 -0.028935870522 -961.149570757562 -0.001683944552 -961.149659934459 -0.000089176897 -961.149674045315 -0.000014110856 -961.149604703980 0.000069341335 -961.149605297127 -0.000000593148 -961.149605696215 -0.000000399088 -961.149606224795 -0.000000528580 -961.149606285291 -0.000000060496 -961.149606287673 -0.000000002382 -961.149606287842 -0.000000000169 -961.149606287895 -0.000000000053 -961.149606287874 0.000000000021 -961.149606288 17 9.561720884417e+02 -6.148344744842e+03 2.274423606516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491485. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.65D+02 1.41D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.02D+02 3.12D+00. 147 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 8.16D-01 6.29D-02. 147 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.46D-04 1.40D-03. 81 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.60D-08 2.21D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.49D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.12D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.880 -5.791 213.664 8.990 2.141 155.551 527.589 -16.337 420.046 27.200 10.369 260.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6154.200S 2017-10-30T20:47:17.000+01:00 -18.77512 -14.03026 -13.97374 -9.94503 -9.93890 -9.92571 -9.92218 -9.92038 -9.91249 -9.91087 -9.90819 -9.90128 -9.89882 -9.89309 -9.89308 -9.89303 -9.89047 -9.88953 -9.88812 -9.88664 -9.88573 -9.87981 -9.87613 -0.94944 -0.88623 -0.83933 -0.75516 -0.74300 -0.71851 -0.70325 -0.69386 -0.66642 -0.66335 -0.64246 -0.63597 -0.61612 -0.58931 -0.56805 -0.56108 -0.53910 -0.53061 -0.52273 -0.50480 -0.48565 -0.47305 -0.45287 -0.44956 -0.44132 -0.43287 -0.41577 -0.40581 -0.39904 -0.39613 -0.39374 -0.38616 -0.37866 -0.37763 -0.36274 -0.35831 -0.35502 -0.34982 -0.34949 -0.34349 -0.33806 -0.32973 -0.32697 -0.32467 -0.31471 -0.30929 -0.30400 -0.29936 -0.29582 -0.29221 -0.28607 -0.27883 -0.26688 -0.25837 -0.25675 -0.25215 -0.23980 -0.23161 -0.17015 -0.16406 -0.14054 -0.03219 0.00870 0.03213 0.05475 0.06040 0.06791 0.08990 0.09142 0.09510 0.09693 0.10657 0.10910 0.10974 0.12121 0.12189 0.12494 0.12883 0.13514 0.13627 0.13870 0.14176 0.14794 0.14969 0.15552 0.16153 0.16589 0.16823 0.17023 0.17532 0.17786 0.17989 0.18240 0.18807 0.19280 0.19606 0.19978 0.20147 0.20771 0.21018 0.21583 0.22322 0.23301 0.23855 0.24079 0.24276 0.24787 0.25033 0.25603 0.26295 0.26756 0.27594 0.28339 0.29026 0.29371 0.29439 0.29877 0.30461 0.30760 0.31020 0.31187 0.31858 0.32685 0.33205 0.33502 0.34727 0.35296 0.35567 0.36028 0.36760 0.36858 0.37318 0.38090 0.38317 0.39016 0.39797 0.40500 0.40807 0.41269 0.41716 0.42236 0.42674 0.42948 0.43882 0.44381 0.45488 0.45867 0.46438 0.46955 0.47374 0.47921 0.48046 0.49488 0.50231 0.51222 0.51914 0.52723 0.53249 0.54346 0.56396 0.57932 0.58255 0.59028 0.59841 0.60895 0.61552 0.63271 0.63662 0.64205 0.66122 0.67170 0.67542 0.69100 0.69510 0.71453 0.73146 0.77164 0.77934 0.80247 0.80557 0.84034 0.84115 0.86541 0.87324 0.88552 0.89904 0.91190 0.91935 0.92951 0.94000 0.95077 0.95933 0.97307 0.97981 0.98807 1.00073 1.01965 1.02398 1.03824 1.04471 1.05673 1.06202 1.07434 1.08615 1.09077 1.09623 1.10554 1.11668 1.12951 1.13198 1.13834 1.14819 1.15137 1.17860 1.17971 1.19003 1.19578 1.19939 1.21195 1.22937 1.24042 1.26554 1.27866 1.31257 1.33810 1.34575 1.38467 1.39406 1.43616 1.45408 1.47814 1.48294 1.53241 1.61585 1.70405 1.81553 22.34888 22.48927 22.52488 22.54014 22.56874 22.57899 22.58592 22.61423 22.63228 22.64479 22.65920 22.66818 22.67868 22.69481 22.71463 22.72505 22.74418 22.74662 22.78188 22.84515 31.53359 31.57779 41.57847 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 O N 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 H H H -0.272579 -0.077577 -0.495568 -0.287963 -0.185404 -0.111218 0.025789 -0.505707 -0.520069 -0.378191 0.236257 -0.426903 -0.435178 0.168777 -0.549630 0.179842 -0.713352 0.185201 -0.593378 -0.343798 0.303633 -0.356078 -0.536611 0.250731 0.199900 0.211409 0.182695 0.235777 0.207686 0.214356 0.214333 0.186038 0.201966 0.210679 0.209309 0.232315 0.191651 0.208128 0.209350 0.293786 0.220383 0.205901 0.217012 0.240058 0.228585 0.244953 0.216185 0.216317 0.240202 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 N N C C C C C C C C C C C C C C C C C C C C -0.272579 -0.077577 -0.201783 -0.037232 0.014496 0.100191 0.208484 -0.062243 -0.091380 0.009813 0.236257 -0.006915 -0.011212 0.168777 -0.132152 0.179842 -0.070055 0.185201 -0.353320 -0.115213 0.303633 -0.111125 0.136093 0.00000 8.50306806e-01 -1.04534713e-01 3.15015293e-01 3.31879641e+02 -5.79098523e+00 2.13663822e+02 8.99040581e+00 2.14099051e+00 1.55551203e+02 -10.6013 -0.0008 -0.0003 0.0002 5.2456 16.9857 27.7203 40.3923 66.6596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4145 40.3101 66.6268 78.3230 101.0298 109.0621 129.7902 140.4932 188.6662 188.8999 217.8809 229.1518 239.3292 246.8222 268.5277 293.3455 309.9856 331.3499 347.7104 380.5677 386.2648 406.4177 412.5592 427.1882 441.7729 455.5941 481.4706 489.1079 498.4606 531.8199 570.4467 618.5759 632.1164 650.9565 677.7028 690.4150 711.3180 722.6209 750.4067 763.7017 776.1456 799.4429 806.4212 811.3600 840.1769 843.2256 862.4194 890.5098 897.5976 906.0678 922.3330 929.8860 945.8947 964.6487 970.9858 985.3301 993.5621 998.8630 1017.1937 1034.9834 1052.3059 1063.6010 1077.5158 1091.1728 1107.5829 1112.9891 1122.2986 1134.9388 1144.4145 1154.0184 1156.9677 1171.9194 1181.7290 1185.3549 1195.9370 1197.6638 1218.4315 1222.3968 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