Gaussian 09 GINC-KIMIK2079 CBGUSER 000275134 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:26,16,17,24,25,12,13,14,15,22,23,8,9,10,11,19,21,6,7,20,18,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,4.3,5.3,10.3,11.3,17.3,20.3,21.3,23.1,24.1/rA:56OOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s2s3s5;s2;s4s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25439.inp" -scrdir="/scratch/" chk=000275134.chk nprocshared=4 mem=3GB #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 000275134 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 5 49 18 19 18 20 6 7 18 8 9 27 10 11 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 17 41 42 17 43 44 45 46 47 48 20 50 51 21 22 23 24 52 25 53 26 54 26 55 56 1.4284 0.9893 1.3862 1.4431 1.2054 1.2089 1.5558 1.5549 1.5468 1.5411 1.541 1.119 1.5381 1.5418 1.1211 1.534 1.1088 1.1065 1.5334 1.1076 1.1123 1.5348 1.1057 1.1111 1.5336 1.1063 1.1088 1.5345 1.107 1.1061 1.5343 1.1066 1.1072 1.5353 1.1068 1.1063 1.5353 1.1058 1.1069 1.1068 1.1055 1.1072 1.1053 1.5255 1.107 1.1098 1.4941 1.4022 1.4039 1.3971 1.0897 1.3971 1.0933 1.3996 1.0893 1.3984 1.0894 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 18 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 29 6 6 6 13 13 31 7 7 7 14 14 33 7 7 7 15 15 35 8 8 8 16 16 37 9 9 9 16 16 39 10 10 10 17 17 41 11 11 11 17 17 43 12 12 12 13 13 45 14 14 14 15 15 47 2 2 3 2 2 2 20 20 50 4 4 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 19 6 7 18 7 18 18 8 9 27 9 27 27 10 11 28 11 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 17 43 44 43 44 44 13 45 46 45 46 46 15 47 48 47 48 48 3 5 5 20 50 51 50 51 51 19 21 21 22 23 23 24 52 52 25 53 53 26 54 54 26 55 55 25 56 56 110.6324 117.5112 110.9057 103.356 108.9739 115.0465 108.1947 110.2006 110.2278 111.0759 107.9846 110.0799 108.9028 108.5015 112.2527 110.616 106.2449 110.613 109.0866 107.8264 111.2704 109.2784 110.3694 110.1967 109.6325 105.9571 111.1007 110.0093 111.0029 109.7397 109.2857 105.551 110.6015 110.6806 109.9276 109.7514 109.8528 105.9226 110.6051 110.4353 109.3028 109.6248 110.5249 106.2595 111.4388 109.8455 109.6657 109.7212 109.9559 106.0715 111.417 109.5399 109.7827 110.1058 109.9348 105.9115 111.5179 109.8769 109.5867 109.7522 109.8569 106.1049 111.0868 109.7789 109.9215 110.0071 109.906 106.0154 110.9241 109.7803 110.0531 109.781 110.0562 106.1334 111.205 109.6251 109.9899 109.6702 110.0432 106.181 121.3081 108.3652 130.3254 109.2206 103.0068 110.1825 112.1434 111.5968 110.3541 122.0905 122.4401 115.4484 122.1723 117.9798 119.8401 119.9008 120.6759 119.4182 120.0902 119.4218 120.4869 120.1383 119.9057 119.9557 119.9331 119.9393 120.1267 120.0901 119.9186 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D166 D167 D168 D169 D170 D171 D172 D173 D174 49 49 49 19 19 18 18 18 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 1 1 6 6 7 7 5 5 5 9 9 9 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 10 10 10 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 2 2 50 50 51 51 4 4 19 19 20 20 23 23 20 20 22 22 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 55 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 18 18 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 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 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 7 18 3 5 20 50 51 8 9 27 8 9 27 8 9 27 10 11 28 10 11 28 10 11 28 2 3 2 3 2 3 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 17 43 44 17 43 44 17 43 44 13 45 46 13 45 46 13 45 46 12 45 46 12 45 46 12 45 46 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 4 21 4 21 4 21 22 23 22 23 24 52 24 52 25 53 25 53 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 56 -58.6282 177.5594 60.3703 2.6832 -177.6961 94.8573 -145.7877 -28.0619 -60.0072 62.278 -178.8632 56.8291 179.1143 -62.0268 -179.4739 -57.1886 61.6702 177.293 -58.628 58.1347 56.2444 -179.6765 -62.9139 -66.3837 57.6954 174.458 -13.837 165.738 106.8401 -73.5849 -126.5918 52.9832 179.1944 57.2799 -58.8586 56.324 -65.5905 178.2709 -62.5119 175.5736 59.435 -178.8824 -57.1604 59.2905 -56.5114 65.2106 -178.3386 62.5699 -175.7081 -59.2572 -179.0316 -57.1752 59.489 56.8878 178.7441 -64.5917 -61.5529 60.3034 176.9676 177.5506 -60.9158 55.6415 -57.4354 64.0982 -179.3445 61.7697 -176.6967 -60.1394 -56.0113 65.8012 -177.9972 65.3686 -172.8189 -56.6173 -178.3848 -56.5724 59.6292 56.4693 178.544 -65.5559 -65.4099 56.6648 172.5649 179.2919 -58.6333 57.2668 -55.8314 66.0949 -177.6908 -178.2326 -56.3063 59.908 65.6922 -172.3814 -56.1671 56.6025 178.4963 -65.2605 -65.4082 56.4855 172.7287 177.7906 -60.3157 55.9275 55.0115 -66.4915 177.0449 -66.873 171.6241 55.1604 176.8295 55.3265 -61.1371 -55.2838 66.2188 -177.3153 -177.0309 -55.5284 60.9376 66.6534 -171.844 -55.3781 55.0734 -66.3704 177.2358 -66.925 171.6313 55.2375 176.7764 55.3326 -61.0612 -55.3741 66.0433 -177.5057 -177.1348 -55.7174 60.7336 66.4979 -172.0847 -55.6336 -9.8356 168.5345 -123.3642 55.0059 112.2361 -69.3939 -150.8084 28.1695 30.8278 -150.1942 179.6457 0.4702 0.6863 -178.4892 179.9658 -0.4278 -1.0315 178.5748 0.0488 -179.78 179.2348 -0.594 0.6387 -179.7122 -178.9634 0.6857 -0.4439 179.8059 179.3848 -0.3654 0.099 179.8491 -179.5494 0.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 19500 LenP2D= 59099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.66D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00401 0.00422 0.00468 0.00477 0.00486 0.00500 0.00510 0.00582 0.00597 0.00721 0.01143 0.01289 0.01682 0.01813 0.01829 0.01888 0.01930 0.02043 0.02075 0.02088 0.02099 0.02104 0.02108 0.02110 0.02118 0.02811 0.03314 0.03479 0.03608 0.03669 0.03717 0.03881 0.03927 0.04099 0.04115 0.04543 0.04659 0.04759 0.04768 0.04806 0.04817 0.04826 0.04955 0.05235 0.05314 0.05480 0.05497 0.05550 0.05609 0.06011 0.06049 0.06223 0.06445 0.06470 0.07163 0.07375 0.07975 0.07996 0.08019 0.08020 0.08061 0.08070 0.08097 0.08112 0.08139 0.08175 0.08192 0.08357 0.08628 0.08743 0.09396 0.11636 0.12019 0.12021 0.12063 0.12075 0.13898 0.14352 0.14458 0.15896 0.15953 0.15996 0.15999 0.16000 0.16009 0.16092 0.16182 0.16825 0.17461 0.17983 0.18928 0.20893 0.21176 0.22000 0.22009 0.23531 0.23908 0.24326 0.24935 0.25392 0.25756 0.26182 0.26799 0.27132 0.27210 0.27399 0.27470 0.27749 0.27793 0.28316 0.28532 0.28737 0.28812 0.28880 0.29054 0.29130 0.29599 0.29705 0.31458 0.31708 0.32144 0.32579 0.32637 0.32736 0.32772 0.32846 0.32896 0.32896 0.32913 0.32921 0.32931 0.32936 0.32940 0.32962 0.32996 0.32999 0.33015 0.33042 0.33075 0.33087 0.33099 0.33151 0.33181 0.34438 0.34751 0.34821 0.34870 0.34894 0.35037 0.40447 0.41560 0.41727 0.43097 0.45175 0.45361 0.45864 0.46030 0.47285 0.49657 0.83284 1.01357 RFO step: Lambda=-6.22882806D-07. 1 2 3 0.00188843 0.00000173 0.00000000 0.00000080 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.78631 1.87356 2.67195 2.77040 2.35850 2.38227 2.97175 2.97117 2.91026 2.92925 2.93344 2.09806 2.92833 2.93197 2.09777 2.92582 2.09376 2.09069 2.92147 2.09589 2.09045 2.92772 2.08983 2.09196 2.92200 2.10046 2.08763 2.92201 2.09855 2.09351 2.92164 2.09260 2.09802 2.92304 2.09830 2.09290 2.92338 2.09326 2.09754 2.09732 2.09329 2.09753 2.09310 2.91266 2.08356 2.09269 2.83055 2.68747 2.68761 2.66580 2.07007 2.66044 2.06941 2.67310 2.06956 2.67660 2.06957 2.07041 1.89304 2.02781 1.91102 1.83277 1.94262 1.99243 1.88036 1.90553 1.95365 1.93951 1.86551 1.91686 1.90308 1.88290 2.01080 1.94637 1.81360 1.92424 1.89194 1.86754 1.94426 1.89238 1.93510 1.92066 1.90316 1.86673 1.94519 1.89549 1.93823 1.90271 1.91477 1.86530 1.93288 1.93396 1.91144 1.90575 1.91552 1.86299 1.94129 1.91073 1.90681 1.89272 1.93318 1.87789 1.95252 1.90552 1.91391 1.90236 1.92478 1.86241 1.94311 1.91472 1.90763 1.92638 1.90772 1.86243 1.95165 1.90576 1.91448 1.90213 1.92370 1.86391 1.94072 1.91951 1.90617 1.92544 1.90732 1.86292 1.93359 1.90491 1.92429 1.90427 1.92853 1.86680 1.93609 1.90497 1.92415 1.90497 1.92638 1.86574 2.12953 1.94760 2.20594 1.94420 1.83986 1.91055 1.93847 1.90964 1.92014 2.10349 2.13040 2.04929 2.13988 2.06153 2.08177 2.09843 2.10872 2.07601 2.10130 2.06232 2.11956 2.09575 2.09342 2.09402 2.09440 2.09437 2.09441 2.09472 2.09343 2.09503 -1.71432 2.42240 0.36273 0.04468 -3.11177 1.52371 -2.65526 -0.59058 -1.11609 1.03422 3.08448 0.93257 3.08288 -1.15004 3.05195 -1.08092 0.96934 2.94909 -1.12372 0.88215 0.85594 3.06632 -1.21100 -1.24947 0.96091 2.96677 0.02902 -3.12823 2.12431 -1.03294 -1.98621 1.13972 3.13939 1.02340 -1.02090 0.97633 -1.13966 3.09922 -1.08345 3.08375 1.03944 3.12262 -1.06425 0.98199 -0.98929 1.10703 -3.12991 1.08297 -3.10390 -1.05766 -3.07549 -0.95785 1.09279 0.98610 3.10374 -1.12881 -1.05280 1.06484 3.11547 3.03011 -1.16168 0.89066 -0.99622 1.09517 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0.00011 0.00002 0.00003 0.00039 -0.00002 0.00022 0.00001 -0.00035 0.00019 0.00057 -0.00068 0.00037 0.00001 -0.00002 -0.00013 0.00001 -0.00024 -0.00014 -0.00031 0.00032 -0.00007 0.00022 0.00002 0.00005 -0.00008 0.00021 0.00003 -0.00021 -0.00001 -0.00021 0.00008 0.00005 -0.00029 0.00006 0.00033 0.00022 0.00017 0.00000 -0.00001 -0.00010 -0.00030 0.00008 -0.00010 0.00006 0.00009 0.00007 -0.00020 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00009 0.00014 -0.00010 0.00000 0.00005 0.00000 -0.00008 0.00002 0.00008 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00011 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00001 0.00001 -0.00003 -0.00010 0.00004 0.00000 0.00000 0.00005 0.00002 0.00050 0.00021 -0.00071 0.00001 0.00015 0.00014 0.00045 -0.00060 -0.00013 -0.00033 -0.00009 0.00043 -0.00025 0.00026 -0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00012 0.00012 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00081 0.00046 0.00144 0.00053 0.00031 0.00049 0.00114 0.00114 -0.00143 -0.00133 -0.00163 -0.00115 -0.00105 -0.00135 -0.00148 -0.00138 -0.00168 -0.00027 -0.00075 -0.00068 -0.00066 -0.00113 -0.00107 -0.00102 -0.00150 -0.00144 -0.00019 -0.00040 0.00023 0.00002 0.00040 0.00019 0.00037 0.00036 0.00030 0.00020 0.00018 0.00012 0.00057 0.00055 0.00049 -0.00085 -0.00128 -0.00081 -0.00047 -0.00090 -0.00043 -0.00068 -0.00111 -0.00064 -0.00098 -0.00073 -0.00100 -0.00039 -0.00014 -0.00041 -0.00051 -0.00026 -0.00053 0.00085 0.00095 0.00067 0.00037 0.00047 0.00019 0.00061 0.00071 0.00044 0.00015 0.00018 0.00018 0.00010 0.00013 0.00013 -0.00001 0.00002 0.00002 0.00051 0.00054 0.00057 0.00072 0.00076 0.00079 0.00047 0.00050 0.00053 0.00003 0.00000 0.00004 -0.00032 -0.00035 -0.00031 0.00010 0.00008 0.00011 0.00012 0.00005 0.00006 0.00014 0.00007 0.00008 0.00030 0.00022 0.00024 -0.00018 -0.00014 -0.00014 -0.00021 -0.00017 -0.00017 -0.00018 -0.00014 -0.00014 -0.00018 -0.00021 -0.00025 -0.00029 -0.00033 -0.00037 -0.00033 -0.00036 -0.00041 0.00026 0.00030 0.00026 0.00028 0.00032 0.00027 0.00030 0.00034 0.00030 -0.00039 -0.00040 -0.00035 -0.00030 -0.00031 -0.00026 -0.00027 -0.00028 -0.00023 -0.00215 -0.00233 -0.00264 -0.00281 -0.00237 -0.00254 -0.00028 -0.00052 -0.00010 -0.00034 -0.00036 -0.00053 -0.00012 -0.00029 0.00029 0.00018 0.00005 -0.00006 0.00007 0.00005 0.00024 0.00022 0.00006 0.00011 0.00018 0.00023 0.00004 -0.00002 0.00006 0.00000 -0.00011 -0.00004 -0.00016 -0.00010 2.78659 1.87353 2.67219 2.77050 2.35868 2.38253 2.97216 2.97114 2.90973 2.92929 2.93346 2.09794 2.92850 2.93213 2.09764 2.92597 2.09375 2.09068 2.92174 2.09591 2.09038 2.92779 2.08981 2.09198 2.92210 2.10051 2.08760 2.92207 2.09854 2.09351 2.92168 2.09262 2.09800 2.92301 2.09834 2.09289 2.92340 2.09326 2.09753 2.09733 2.09331 2.09754 2.09311 2.91265 2.08345 2.09281 2.83041 2.68762 2.68767 2.66587 2.07012 2.66048 2.06944 2.67321 2.06959 2.67671 2.06959 2.07044 1.89344 2.02779 1.91125 1.83278 1.94226 1.99262 1.88092 1.90486 1.95402 1.93952 1.86548 1.91672 1.90309 1.88266 2.01067 1.94606 1.81392 1.92417 1.89217 1.86756 1.94432 1.89229 1.93531 1.92069 1.90296 1.86672 1.94498 1.89557 1.93827 1.90242 1.91483 1.86563 1.93310 1.93413 1.91144 1.90575 1.91543 1.86268 1.94137 1.91062 1.90687 1.89281 1.93324 1.87769 1.95254 1.90553 1.91393 1.90238 1.92473 1.86240 1.94301 1.91486 1.90753 1.92638 1.90777 1.86244 1.95157 1.90578 1.91455 1.90214 1.92369 1.86389 1.94069 1.91946 1.90628 1.92542 1.90733 1.86291 1.93357 1.90490 1.92435 1.90426 1.92854 1.86677 1.93599 1.90501 1.92416 1.90496 1.92643 1.86576 2.13003 1.94781 2.20523 1.94421 1.84001 1.91069 1.93892 1.90905 1.92001 2.10315 2.13031 2.04971 2.13963 2.06179 2.08176 2.09845 2.10866 2.07605 2.10131 2.06220 2.11968 2.09571 2.09346 2.09401 2.09441 2.09436 2.09441 2.09473 2.09342 2.09504 -1.71351 2.42286 0.36417 0.04521 -3.11146 1.52420 -2.65412 -0.58944 -1.11752 1.03289 3.08285 0.93142 3.08183 -1.15139 3.05047 -1.08230 0.96766 2.94882 -1.12446 0.88146 0.85528 3.06519 -1.21207 -1.25050 0.95941 2.96533 0.02883 -3.12863 2.12455 -1.03291 -1.98581 1.13991 3.13976 1.02376 -1.02061 0.97653 -1.13947 3.09934 -1.08288 3.08430 1.03993 3.12177 -1.06553 0.98118 -0.98976 1.10613 -3.13034 1.08229 -3.10501 -1.05830 -3.07647 -0.95858 1.09178 0.98571 3.10360 -1.12923 -1.05331 1.06458 3.11494 3.03096 -1.16074 0.89134 -0.99585 1.09564 -3.13547 1.05842 -3.13328 -1.08121 -0.97102 1.13616 -3.11227 1.12834 -3.04767 -1.01291 -3.11252 -1.00534 1.02942 0.99061 3.12816 -1.11855 -1.10122 1.03632 3.07280 -3.13859 -1.00105 1.03543 -0.97709 1.12934 -3.11680 -3.11163 -1.00520 1.03185 1.13549 -3.04126 -1.00422 0.98496 3.12290 -1.12133 -1.11707 1.02087 3.05983 3.10931 -1.03594 1.00302 0.95100 -1.14612 3.09142 -1.15802 3.02805 0.98240 3.08609 0.98897 -1.05668 -0.95834 1.13915 -3.09633 -3.08924 -0.99174 1.05596 1.15067 -3.03502 -0.98731 0.95852 -1.14104 3.09777 -1.15003 3.03359 0.98922 3.09301 0.99345 -1.05092 -0.95767 1.14192 -3.09561 -3.09216 -0.99257 1.05309 1.14800 -3.03559 -0.98993 -0.11005 3.03657 -2.15579 0.99083 2.00456 -1.13201 -3.10544 0.03122 0.03105 -3.11548 3.13765 0.00318 0.00105 -3.13342 -3.13861 0.00069 -0.00179 3.13751 0.00048 -3.13877 3.13508 -0.00417 0.00099 -3.14151 -3.13823 0.00246 -0.00129 -3.14138 3.13796 -0.00213 0.00056 3.14065 -3.14013 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000029 0.007730 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.586159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 5 49 18 19 18 20 6 7 18 8 9 27 10 11 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 17 41 42 17 43 44 45 46 47 48 20 50 51 21 22 23 24 52 25 53 26 54 26 55 56 1.4745 0.9914 1.4139 1.466 1.2481 1.2606 1.5726 1.5723 1.54 1.5501 1.5523 1.1102 1.5496 1.5515 1.1101 1.5483 1.108 1.1063 1.546 1.1091 1.1062 1.5493 1.1059 1.107 1.5463 1.1115 1.1047 1.5463 1.1105 1.1078 1.5461 1.1074 1.1102 1.5468 1.1104 1.1075 1.547 1.1077 1.11 1.1099 1.1077 1.11 1.1076 1.5413 1.1026 1.1074 1.4979 1.4222 1.4222 1.4107 1.0954 1.4078 1.0951 1.4145 1.0952 1.4164 1.0952 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 18 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 29 6 6 6 13 13 31 7 7 7 14 14 33 7 7 7 15 15 35 8 8 8 16 16 37 9 9 9 16 16 39 10 10 10 17 17 41 11 11 11 17 17 43 12 12 12 13 13 45 14 14 14 15 15 47 2 2 3 2 2 2 20 20 50 4 4 19 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 19 6 7 18 7 18 18 8 9 27 9 27 27 10 11 28 11 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 17 43 44 43 44 44 13 45 46 45 46 46 15 47 48 47 48 48 3 5 5 20 50 51 50 51 51 19 21 21 22 23 23 24 52 52 25 53 53 26 54 54 26 55 55 25 56 56 108.4634 116.1852 109.4935 105.0099 111.3038 114.158 107.7364 109.1789 111.9361 111.1255 106.8857 109.8279 109.0387 107.8822 115.2106 111.5187 103.9115 110.2509 108.4003 107.0019 111.3981 108.4252 110.8728 110.0456 109.0431 106.9557 111.451 108.6033 111.0523 109.0173 109.7085 106.8739 110.7457 110.8077 109.5175 109.1916 109.7514 106.7412 111.2276 109.4766 109.2523 108.4452 110.7629 107.5953 111.8713 109.1785 109.6592 108.9973 110.2815 106.7083 111.332 109.7056 109.299 110.3733 109.3046 106.7095 111.8213 109.1921 109.6916 108.9841 110.2198 106.794 111.1951 109.9796 109.2153 110.3197 109.2815 106.7377 110.7866 109.1433 110.2535 109.1069 110.4967 106.96 110.9297 109.1466 110.2458 109.1465 110.3734 106.8989 122.0133 111.5895 126.391 111.3944 105.416 109.4667 111.0659 109.4145 110.0158 120.5208 122.063 117.4155 122.606 118.1169 119.2766 120.2312 120.8209 118.9466 120.3956 118.1623 121.442 120.0773 119.9443 119.9783 120.0004 119.9985 120.0011 120.0187 119.9446 120.0366 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D165 D166 D167 D168 D169 D170 D171 D172 D173 49 49 49 19 19 18 18 18 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 1 1 6 6 7 7 5 5 5 9 9 9 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 10 10 10 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 2 2 50 50 51 51 4 4 19 19 20 20 23 23 20 20 22 22 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 18 18 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 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 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 7 18 3 5 20 50 51 8 9 27 8 9 27 8 9 27 10 11 28 10 11 28 10 11 28 2 3 2 3 2 3 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 17 43 44 17 43 44 17 43 44 13 45 46 13 45 46 13 45 46 12 45 46 12 45 46 12 45 46 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 4 21 4 21 4 21 22 23 22 23 24 52 24 52 25 53 25 53 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 -98.2236 138.7932 20.7828 2.5602 -178.2915 87.302 -152.1352 -33.8377 -63.9473 59.2567 176.7279 53.4323 176.6363 -65.8926 174.864 -61.9321 55.5391 168.9702 -64.3843 50.5432 49.0417 175.6872 -69.3853 -71.5896 55.0559 169.9834 1.663 -179.2342 121.7143 -59.1828 -113.8017 65.3012 179.8738 58.6367 -58.4935 55.9397 -65.2974 177.5723 -62.077 176.6859 59.5556 178.9128 -60.977 56.2641 -56.6819 63.4283 -179.3307 62.0495 -177.8403 -60.5992 -176.2123 -54.8807 62.612 56.4994 177.831 -64.6763 -60.3209 61.0107 178.5034 173.6124 -66.5596 51.0311 -57.0792 62.7488 -179.6605 60.6075 -179.5644 -61.9737 -55.6438 65.0869 -178.3303 64.6435 -174.6259 -58.0431 -178.3332 -57.6025 58.9803 56.7288 179.199 -64.121 -63.137 59.3331 176.0132 -179.8546 -57.3845 59.2956 -55.9846 64.7064 -178.5813 -178.2647 -57.5736 59.1386 65.0528 -174.2562 -57.5439 56.4272 178.9264 -64.2511 -64.0114 58.4878 175.3104 178.1331 -59.3678 57.4548 54.4982 -65.6596 177.1329 -66.3376 173.5046 56.2971 176.83 56.6722 -60.5353 -54.8989 65.2806 -177.3922 -176.9835 -56.804 60.5232 65.9476 -173.8728 -56.5457 54.9039 -65.3944 177.4746 -65.9081 173.7936 56.6626 177.1989 56.9006 -60.2304 -54.8483 65.4501 -177.3449 -177.1508 -56.8523 60.3526 65.791 -173.9106 -56.7056 -6.1821 174.1158 -123.3665 56.9315 114.9881 -64.714 -177.9127 1.8184 1.7844 -178.4845 179.795 0.2127 0.0669 -179.5155 -179.8456 0.0291 -0.1053 179.7694 0.0232 -179.8412 179.6134 -0.2511 0.0532 -180.0018 -179.8173 0.1277 -0.0762 -179.9865 179.7882 -0.1221 0.038 179.9482 -179.907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -4.1396 0.4478 -0.3493 4.1784 -127.2406 -154.5756 -161.5789 -1.4182 -0.1825 -4.5844 20.5578 -6.7772 -13.7806 -1.4182 -0.1825 -4.5844 -272.6164 -2.4698 -46.8443 -62.1931 34.8034 15.8192 -30.9700 1.2488 -20.2491 10.4662 -9759.7622 -5074.8173 -899.7256 928.0924 -33.7000 1169.7288 279.6798 204.0932 288.5864 -2502.6905 -2043.6735 -1019.1614 53.1955 100.5082 475.0035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,16,17,24,25,12,13,14,15,22,23,8,9,10,11,19,21,6,7,20,18,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,4.3,5.3,10.3,11.3,17.3,20.3,21.3,23.1,24.1/rA:56OOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s2s3s5;s2;s4s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855820 0.1079268 0.0844827 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 19390 LenP2D= 58553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.01D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1155.12504571366 -1155.32675398404 -0.201708270382 -1155.55070970776 -0.223955723719 -1154.00727851153 1.543431196227 -1155.53699575996 -1.529717248427 -1155.71384269037 -0.176846930416 -1155.71497457047 -0.001131880096 -1155.71525181891 -0.000277248434 -1155.71530569241 -0.000053873508 -1155.71548577852 -0.000180086102 -1155.71549233386 -0.000006555344 -1155.71548972809 0.000002605771 -1155.71549803922 -0.000008311127 -1155.71549826136 -0.000000222144 -1155.71549826745 -0.000000006087 -1155.71549826767 -0.000000000221 -1155.71549826778 -0.000000000111 -1155.71549826783 -0.000000000053 -1155.71549827 18 1.150972930093e+03 -7.561688135159e+03 2.821548053761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62863925e+00 1.76171295e-01 -1.37437112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004125255 0.001740534 -0.027798502 -0.002540472 0.000600602 -0.014779278 -0.009845557 -0.007876326 0.068566773 0.047230684 0.054676202 -0.003343222 -0.000650733 -0.004854001 0.011856293 0.003417656 -0.001891890 0.004986722 0.000489261 0.004598717 0.002298646 0.004723425 -0.004131149 -0.000066888 -0.009014143 -0.000301588 0.010124868 0.000476019 0.001613564 0.005481223 -0.000363802 -0.000588082 -0.010730380 0.006698606 0.000706022 -0.001913663 -0.003813951 0.006441059 -0.002713677 0.003598974 -0.000007648 0.006909669 -0.003315070 -0.006013854 -0.001593461 0.003176350 0.007049464 0.001021939 0.002765938 -0.006200339 0.002125796 0.018393360 0.006085170 -0.054328685 -0.001185728 -0.010184120 -0.005176867 -0.052683602 -0.048664736 0.005021018 0.009789857 0.001043593 -0.001356258 0.000725033 -0.010021487 0.001313517 0.003166832 0.010439576 -0.003718846 -0.006013911 -0.007305481 0.004964024 -0.000877427 0.009789480 -0.003955947 -0.011584688 0.000816954 0.002047931 -0.001720005 0.000862830 -0.005797608 -0.006948794 -0.000702757 0.003567495 -0.000820394 0.000604611 0.000654286 0.000861777 0.000722011 0.000730577 0.001450490 0.002039239 -0.003063540 0.005846935 0.000518046 -0.003161828 0.001619184 0.000345215 -0.000003496 0.002722038 -0.000971285 -0.002578320 -0.000845138 -0.000175239 0.003388955 0.001093015 0.000233119 0.002646908 -0.000988264 0.000214542 0.002116818 0.001358474 -0.000076622 -0.000645287 -0.000615903 0.000680864 -0.000199654 0.000953557 -0.001408214 0.001551162 0.001278881 -0.000253032 -0.002302272 0.000491414 -0.000151372 0.001293046 -0.000808009 -0.001446509 -0.000401606 0.001910271 0.001336214 -0.000430031 -0.000958722 -0.001405543 -0.001778238 0.001029559 0.001558460 0.000446558 -0.001767842 0.001096453 0.000355259 0.001232934 -0.001572930 0.000466961 -0.002086706 -0.001835905 0.001630718 -0.005489544 0.002663904 0.005263267 -0.000983398 0.001594142 -0.000930329 0.001242788 -0.003451216 0.001238565 0.001788289 0.000005404 -0.000491261 -0.002372194 -0.002615617 0.002071066 -0.001662589 0.003403553 -0.001389223 -0.003700271 0.000627399 0.000508305 0.068566773 0.011383626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1155.73545572740 -1155.73580408694 -0.000348359545 -1155.73580172543 0.000002361517 -1155.73580580803 -0.000004082605 -1155.73601262046 -0.000206812430 -1155.73602163539 -0.000009014928 -1155.73601704454 0.000004590852 -1155.73602236904 -0.000005324500 -1155.73602259007 -0.000000221037 -1155.73602259328 -0.000000003210 -1155.73602259344 -0.000000000154 -1155.73602259355 -0.000000000110 -1155.73602259 12 1.149843397326e+03 -7.498681764055e+03 2.790737690438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.929925 -9.929108 -9.895017 -9.890599 -9.880512 -9.880281 -9.879567 -9.877159 -9.876809 -9.876724 -9.874661 -9.873917 -9.873692 -9.868084 -1.021867 -0.970411 -0.942488 -0.919352 -0.802966 -0.750308 -0.735602 -0.725997 -0.701484 -0.698042 -0.683223 -0.656880 -0.653745 -0.648758 -0.614942 -0.590813 -0.571284 -0.549366 -0.539347 -0.532254 -0.522521 -0.510984 -0.495869 -0.495214 -0.484786 -0.474264 -0.467095 -0.448631 -0.435773 -0.424878 -0.421868 -0.416375 -0.410418 -0.406930 -0.397819 -0.389053 -0.381771 -0.380576 -0.376071 -0.374922 -0.371998 -0.367952 -0.363487 -0.352659 -0.338880 -0.337042 -0.334747 -0.325548 -0.322173 -0.319670 -0.318315 -0.313241 -0.308410 -0.306438 -0.301122 -0.286737 -0.284688 -0.280217 -0.278335 -0.273487 -0.265595 -0.260099 -0.253880 -0.253637 -0.251432 -0.250080 -0.244610 -0.241994 -0.228438 -0.221391 -0.205388 -0.112645 -0.061788 -0.053234 -0.023352 0.024343 0.066221 0.080785 0.086154 0.089061 0.090755 0.099694 0.107427 0.109998 0.111346 0.113061 0.118533 0.120373 0.120893 0.124081 0.129922 0.133028 0.137040 0.143016 0.144979 0.148360 0.151172 0.156445 0.157264 0.163403 0.166888 0.174422 0.181407 0.184677 0.185851 0.188695 0.193123 0.194963 0.197439 0.202881 0.203879 0.206596 0.209782 0.212098 0.215986 0.217563 0.221530 0.222624 0.227338 0.231350 0.237740 0.239644 0.243834 0.244817 0.251650 0.256449 0.261371 0.263205 0.266610 0.272300 0.278672 0.283043 0.291482 0.295118 0.297582 0.301915 0.311166 0.312166 0.317539 0.320484 0.323040 0.329717 0.332886 0.338830 0.343993 0.347039 0.350414 0.353265 0.360507 0.363549 0.369441 0.376520 0.380037 0.384523 0.388178 0.390766 0.391864 0.393591 0.400325 0.405394 0.416155 0.429849 0.436091 0.440064 0.445106 0.445625 0.453950 0.461603 0.463635 0.467066 0.477721 0.479922 0.486666 0.491759 0.500122 0.502747 0.510321 0.516073 0.524127 0.526845 0.544859 0.555988 0.566603 0.567477 0.578996 0.586431 0.601354 0.605129 0.616516 0.626156 0.633151 0.649552 0.653865 0.665601 0.684669 0.708439 0.718248 0.728586 0.735404 0.750479 0.762028 0.768487 0.794517 0.809289 0.819777 0.833937 0.848749 0.857874 0.863830 0.877310 0.884284 0.894563 0.898925 0.908695 0.922775 0.938966 0.946798 0.957633 0.966192 0.975334 0.978096 0.983851 0.993488 1.006894 1.016036 1.019005 1.034083 1.035758 1.051185 1.057472 1.082813 1.089018 1.107442 1.116580 1.123873 1.128099 1.132275 1.141259 1.144297 1.150081 1.159045 1.164171 1.176973 1.189826 1.202046 1.206659 1.226947 1.238302 1.245541 1.266314 1.283406 1.298231 1.302008 1.308543 1.327836 1.373153 1.388281 1.406757 1.428596 1.445120 1.487083 1.494273 1.515028 1.619888 1.675692 1.761015 1.795513 1.858861 22.274520 22.423484 22.476754 22.529212 22.531784 22.538640 22.549698 22.578290 22.615131 22.623135 22.635085 22.645783 22.654045 22.663745 22.683080 22.688482 22.698383 22.707586 22.720714 22.734844 22.747499 22.751332 41.518821 41.529410 41.574011 41.611393 29.115416 29.116712 29.116258 29.117033 15.954825 15.955358 15.956395 15.958460 15.953620 15.954560 15.956054 15.955525 15.955563 15.954649 15.957347 15.957502 15.958303 15.958292 15.958393 15.958276 15.957001 15.957027 15.958557 15.957083 15.958158 15.956430 2.454427 2.638695 2.817104 2.513436 1.512610 1.402159 1.303891 1.641968 1.621857 1.622757 1.576461 1.394707 1.409669 1.424064 1.668393 1.612446 1.489090 1.549816 1.366657 1.446265 1.417653 1.446476 1.451611 1.295716 1.307636 1.163636 1.383115 1.383784 1.558708 1.418831 1.173796 1.154648 1.693201 1.684622 1.202675 1.455371 1.176463 1.567706 1.240241 1.047563 1.059570 0.995660 1.361034 1.500362 1.279947 1.444546 1.509427 1.379514 1.456537 1.158450 1.959322 1.219749 1.493950 1.642955 1.568407 1.274304 1.218386 1.276336 1.373506 2.193121 1.290054 1.183947 1.243573 1.227725 1.415595 1.305226 1.451448 1.551464 2.215025 2.252137 2.217701 1.756743 1.388887 2.315486 1.707215 2.177714 1.288847 1.746530 1.760279 1.136740 1.436503 1.078988 1.329497 1.191959 1.169812 1.064194 1.141081 1.116770 1.301579 1.352751 1.345420 1.183037 1.356526 1.322497 1.297355 1.100644 1.298063 1.286302 1.419468 1.311497 1.420183 1.635578 1.441367 1.618788 1.413718 1.100897 1.438151 1.474332 1.284568 1.434486 1.348941 1.382689 1.280844 1.344719 1.472553 1.468994 1.559167 1.380687 1.299224 1.274026 1.462607 1.348431 1.451357 1.577712 1.560203 1.471590 1.563824 1.514441 1.595064 1.564441 1.473775 1.419822 1.877843 1.695974 1.456732 1.396729 1.582311 1.759453 1.492066 1.488002 1.540659 1.582865 1.528663 1.601933 1.698685 1.729789 1.504269 1.683515 1.533605 1.872287 1.533215 1.614994 1.757809 1.952095 1.508539 1.677394 1.923078 1.783401 1.714921 2.011387 2.004886 2.461644 2.275174 1.847629 2.209253 2.200484 1.742721 2.403064 1.991823 2.001928 2.163196 2.537216 2.256442 2.578172 2.400657 2.393314 2.327762 2.490873 2.445047 2.318920 2.390665 2.278820 2.383136 2.335298 2.057447 2.220170 3.111045 2.377032 2.117904 2.085879 1.942985 2.207662 2.100883 2.131314 2.249926 2.191971 2.501010 1.854258 1.825023 2.004518 2.015843 2.326075 2.443562 2.247630 2.668809 2.695841 2.668922 2.887565 2.669160 2.918810 2.846290 2.706440 2.663921 2.954977 2.920340 2.755273 2.944710 2.966989 3.004599 3.017614 2.972052 3.081447 2.992447 2.879727 2.923350 2.962335 2.989225 2.930294 2.958636 3.049272 2.802348 2.844268 2.638503 2.646964 2.626330 2.744926 2.782037 2.791160 2.822445 2.922077 2.758130 2.799764 2.760491 2.736244 2.740292 2.742712 2.821879 2.830979 2.734291 2.739994 2.787508 2.824306 2.815466 2.918850 2.898063 2.910801 2.745416 2.889581 2.981304 2.944201 2.923768 3.033431 3.105342 3.520384 5.051165 5.034259 5.128595 5.384996 57.411566 57.413005 57.413222 57.406746 57.416030 57.413312 57.399022 57.396507 57.413244 57.411717 57.410307 57.411355 57.392393 57.393930 57.365743 57.375683 57.391142 57.393087 57.388924 57.390501 57.386193 57.381414 105.846628 105.844362 105.838888 105.840742 1.149843397326D+03 PT15441.600S 2018-04-26T10:22:21.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13226 0.85945 0.93608 0.93306 1.27521 1.18431 1.00961 0.44006 0.38780 0.28051 1.13233 0.85930 0.94526 0.89444 0.97997 1.26071 1.20489 0.15336 0.46901 0.36298 1.13243 0.85920 0.97117 0.83892 1.28864 1.03340 1.09704 0.40151 0.36195 0.20924 1.13245 0.85919 0.97373 0.85429 1.23137 1.20241 0.97090 0.30917 0.29893 0.33639 1.17443 0.81363 0.73225 0.60808 0.87413 0.93082 0.72324 0.00562 0.05307 -0.08067 1.17431 0.81398 0.71762 0.60544 0.86682 0.85124 0.90643 -0.00807 -0.01329 0.17435 1.17431 0.81396 0.71794 0.62505 0.88580 0.84836 0.88805 0.11761 -0.01673 0.04106 1.17425 0.81416 0.71973 0.63490 0.87116 0.88981 0.91056 0.11380 0.12259 0.20373 1.17423 0.81407 0.71539 0.67292 0.91825 0.85846 0.90157 0.17840 0.04998 0.18851 1.17424 0.81418 0.71729 0.65212 0.91572 0.89024 0.87105 0.19313 0.13159 0.12171 1.17425 0.81415 0.71846 0.65302 0.88293 0.85739 0.93338 0.13950 0.04716 0.24188 1.17428 0.81422 0.72192 0.62781 0.89457 0.85980 0.90928 0.15846 0.06352 0.19733 1.17428 0.81421 0.72186 0.63172 0.87574 0.88540 0.90295 0.09134 0.14188 0.18756 1.17428 0.81422 0.72192 0.62683 0.88848 0.86030 0.91414 0.16936 0.05703 0.18981 1.17428 0.81422 0.72174 0.62872 0.90046 0.88950 0.87365 0.17267 0.14625 0.10135 1.17428 0.81427 0.72393 0.61426 0.87123 0.89070 0.90093 0.07996 0.13321 0.18769 1.17429 0.81427 0.72400 0.61626 0.90272 0.88705 0.87228 0.16603 0.12760 0.10677 1.17460 0.81359 0.80491 0.29151 0.89317 0.71757 0.84679 0.07381 0.18649 0.08206 1.17432 0.81407 0.74370 0.65205 0.72284 0.93821 0.96880 0.08121 0.12332 0.20198 1.17454 0.81373 0.79623 0.31880 0.92027 0.90176 0.68191 0.04879 0.05625 0.16494 1.17432 0.81385 0.75501 0.43420 0.90194 0.90979 0.81554 -0.09456 -0.15961 0.13527 1.17436 0.81399 0.75377 0.54922 0.92271 0.91057 0.79476 0.05606 0.17222 0.19961 1.17438 0.81399 0.75573 0.54993 0.93439 0.90020 0.78316 0.10139 0.13829 0.22019 1.17438 0.81411 0.75581 0.51429 0.92212 0.90627 0.79425 0.05360 0.08625 0.21919 1.17439 0.81412 0.75649 0.51512 0.91898 0.91596 0.78720 -0.00163 0.14846 0.19536 1.17441 0.81412 0.75957 0.51917 0.94290 0.89341 0.77570 0.14894 0.01513 0.18099 0.51157 0.25298 0.51025 0.25440 0.51123 0.26698 0.51803 0.27356 0.51655 0.32380 0.50953 0.19690 0.51847 0.28043 0.50895 0.23749 0.51712 0.28573 0.51062 0.24043 0.51508 0.29089 0.51613 0.28584 0.51553 0.28154 0.51449 0.28922 0.51532 0.29298 0.51602 0.28670 0.51637 0.28699 0.51471 0.28851 0.51470 0.29427 0.51666 0.28549 0.51445 0.29190 0.51681 0.28795 0.48238 0.17018 0.50727 0.22411 0.50124 0.24519 0.51904 0.24677 0.51261 0.21901 0.51791 0.24393 0.51781 0.24213 0.51765 0.24254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438358 -0.262256 -0.193509 -0.168826 0.165426 -0.088836 -0.095417 -0.454694 -0.471789 -0.481274 -0.462126 -0.421183 -0.426937 -0.416365 -0.422841 -0.390450 -0.391255 0.115514 -0.420500 0.122770 0.314241 -0.347269 -0.371652 -0.240287 -0.224431 -0.224359 0.235449 0.235356 0.221790 0.208414 0.159647 0.293568 0.201105 0.253553 0.197152 0.248953 0.194032 0.198031 0.202930 0.196284 0.191703 0.197282 0.196638 0.196783 0.191025 0.197846 0.193653 0.195238 0.347440 0.268621 0.253571 0.234186 0.268380 0.238158 0.240062 0.239811 0.00000 -10.00903 -9.97828 -9.96412 -9.94054 -9.93764 -9.93472 -9.93224 -9.92992 -9.92911 -9.89502 -9.89060 -9.88051 -9.88028 -9.87957 -9.87716 -9.87681 -9.87672 -9.87466 -9.87392 -9.87369 -9.86808 -1.02187 -0.97041 -0.94249 -0.91935 -0.80297 -0.75031 -0.73560 -0.72600 -0.70148 -0.69804 -0.68322 -0.65688 -0.65374 -0.64876 -0.61494 -0.59081 -0.57128 -0.54937 -0.53935 -0.53225 -0.52252 -0.51098 -0.49587 -0.49521 -0.48479 -0.47426 -0.46709 -0.44863 -0.43577 -0.42488 -0.42187 -0.41638 -0.41042 -0.40693 -0.39782 -0.38905 -0.38177 -0.38058 -0.37607 -0.37492 -0.37200 -0.36795 -0.36349 -0.35266 -0.33888 -0.33704 -0.33475 -0.32555 -0.32217 -0.31967 -0.31831 -0.31324 -0.30841 -0.30644 -0.30112 -0.28674 -0.28469 -0.28022 -0.27833 -0.27349 -0.26559 -0.26010 -0.25388 -0.25364 -0.25143 -0.25008 -0.24461 -0.24199 -0.22844 -0.22139 -0.20539 -0.11264 -0.06179 -0.05323 -0.02335 0.02434 0.06622 0.08079 0.08615 0.08906 0.09075 0.09969 0.10743 0.11000 0.11135 0.11306 0.11853 0.12037 0.12089 0.12408 0.12992 0.13303 0.13704 0.14302 0.14498 0.14836 0.15117 0.15645 0.15726 0.16340 0.16689 0.17442 0.18141 0.18468 0.18585 0.18869 0.19312 0.19496 0.19744 0.20288 0.20388 0.20660 0.20978 0.21210 0.21599 0.21756 0.22153 0.22262 0.22734 0.23135 0.23774 0.23964 0.24383 0.24482 0.25165 0.25645 0.26137 0.26320 0.26661 0.27230 0.27867 0.28304 0.29148 0.29512 0.29758 0.30192 0.31117 0.31217 0.31754 0.32048 0.32304 0.32972 0.33289 0.33883 0.34399 0.34704 0.35041 0.35326 0.36051 0.36355 0.36944 0.37652 0.38004 0.38452 0.38818 0.39077 0.39186 0.39359 0.40033 0.40539 0.41615 0.42985 0.43609 0.44006 0.44511 0.44563 0.45395 0.46160 0.46364 0.46707 0.47772 0.47992 0.48667 0.49176 0.50012 0.50275 0.51032 0.51607 0.52413 0.52685 0.54486 0.55599 0.56660 0.56748 0.57900 0.58643 0.60135 0.60513 0.61652 0.62616 0.63315 0.64955 0.65386 0.66560 0.68467 0.70844 0.71825 0.72859 0.73540 0.75048 0.76203 0.76849 0.79452 0.80929 0.81978 0.83394 0.84875 0.85787 0.86383 0.87731 0.88428 0.89456 0.89893 0.90870 0.92278 0.93897 0.94680 0.95763 0.96619 0.97533 0.97810 0.98385 0.99349 1.00689 1.01604 1.01900 1.03408 1.03576 1.05119 1.05747 1.08281 1.08902 1.10744 1.11658 1.12387 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0.50950 0.22998 0.50141 0.23713 0.51824 0.24029 0.50938 0.21193 0.51500 0.25000 0.51472 0.24732 0.51483 0.24754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460749 -0.294023 -0.217997 -0.206044 0.097398 -0.030964 -0.045467 -0.472252 -0.498724 -0.475751 -0.460818 -0.412725 -0.410776 -0.409144 -0.415567 -0.386562 -0.385650 0.137721 -0.414992 0.140622 0.292018 -0.335234 -0.338508 -0.240450 -0.223794 -0.217865 0.236746 0.234700 0.229157 0.204166 0.199291 0.266303 0.206188 0.239018 0.188373 0.241633 0.189433 0.195165 0.198584 0.190705 0.190477 0.197516 0.195230 0.194857 0.189913 0.194516 0.189462 0.195668 0.366478 0.260523 0.261456 0.241461 0.278689 0.235000 0.237957 0.237630 0.00000 -1.96070364e+00 -3.21480160e-01 2.04645553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9836 -0.8171 0.5202 5.0769 -124.4368 -151.9413 -164.0379 -1.5902 -0.6417 -0.3660 22.3685 -5.1360 -17.2326 -1.5902 -0.6417 -0.3660 -292.5407 -2.3802 -32.7185 -65.9263 25.6985 36.8681 -26.7388 -5.5678 -1.3372 -9.3871 -10086.8320 -4922.6418 -926.1055 769.2028 -95.5903 942.5665 308.4399 266.1212 273.9769 -2522.2952 -2169.5919 -1005.0554 143.1768 47.9209 403.4157 0 -1155.7360226 7.667E-9 4.774E-5 16.6304661,-3.8184758,-12.8119903,-1.1822509,-0.4770705,-0.2721336 C01 [X(C22H30O4)] -1.9607036 -0.3214802 0.2046456 @ -0.000106439 -0.000001985 -0.000078561 -0.000043941 0.000004397 -0.000126363 0.000101863 -0.000004308 0.000129658 0.000126415 0.000105644 -0.000041086 -0.000084179 0.000046798 0.000197942 0.000077992 0.000017348 0.000029744 0.000022720 0.000037348 -0.000048426 -0.000020166 -0.000007451 0.000012249 -0.000088525 -0.000071910 -0.000005543 0.000018529 0.000005243 -0.000046243 -0.000011886 -0.000001689 -0.000021926 0.000023706 0.000005971 0.000022535 0.000022846 0.000056731 0.000013952 0.000001545 -0.000009719 0.000026554 0.000024290 -0.000000955 -0.000003930 0.000005424 0.000003567 -0.000003950 0.000000467 0.000003653 0.000011651 0.000076412 -0.000112465 -0.000137393 0.000016410 0.000006241 -0.000147456 -0.000191849 -0.000194736 0.000156406 0.000083598 0.000103153 -0.000069854 -0.000006554 -0.000042101 0.000013925 -0.000030538 0.000014856 0.000000184 -0.000012205 -0.000044953 0.000006019 0.000007543 0.000024474 0.000003904 -0.000032586 0.000002062 0.000012171 -0.000007863 0.000029957 -0.000030283 -0.000031960 -0.000016681 0.000010682 -0.000010259 -0.000003277 0.000010068 0.000020107 0.000009311 0.000006883 0.000027245 0.000020039 -0.000002728 0.000030658 0.000002132 0.000000876 -0.000008494 0.000010617 0.000021426 0.000003245 0.000022765 0.000020258 -0.000027537 0.000021129 -0.000005818 -0.000015287 0.000000481 0.000015640 0.000002645 0.000004712 -0.000001811 -0.000000999 0.000006878 -0.000000221 -0.000001042 0.000013217 0.000005289 -0.000005847 -0.000007342 -0.000004734 0.000009921 0.000000918 -0.000004098 0.000006694 -0.000006859 -0.000004626 0.000005890 -0.000000740 0.000000922 0.000000023 -0.000008195 0.000003163 -0.000000882 0.000002696 -0.000002267 -0.000002632 0.000012501 -0.000004658 -0.000002472 0.000002107 0.000001276 0.000005169 -0.000000343 0.000005396 0.000026369 -0.000022777 -0.000029933 0.000016271 -0.000023714 0.000047747 -0.000018662 0.000021793 0.000044855 0.000009420 -0.000016979 -0.000013806 0.000013961 -0.000007692 0.000000028 -0.000007791 -0.000008296 0.000005478 -0.000006195 0.000001679 -0.000005307 -0.000010588 -0.000005251 0.000004138 328.2329999999998 AuxInfo=1/0/N:26,16,17,24,25,12,13,14,15,22,23,8,9,10,11,19,21,6,7,20,18,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,4.3,5.3,10.3,11.3,17.3,20.3,21.3,23.1,24.1/rA:56OOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s2s3s5;s2;s4s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000275134 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:26,16,17,24,25,12,13,14,15,22,23,8,9,10,11,19,21,6,7,20,18,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,4.3,5.3,10.3,11.3,17.3,20.3,21.3,23.1,24.1/rA:56OOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s2s3s5;s2;s4s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26500.inp" -scrdir="/scratch/" chk=000275134-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275134 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000098 0.077863 0.023081 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.660214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2402.3646259236 320 744 320 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C22H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,16,17,24,25,12,13,14,15,22,23,8,9,10,11,19,21,6,7,20,18,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,4.3,5.3,10.3,11.3,17.3,20.3,21.3,23.1,24.1/rA:56OOO1O1CCCCCCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s2s3s5;s2;s4s19;s20;s21;s21;s22;s23;s24s25;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855820 0.1079268 0.0844827 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= 23436 NPrTT= 118006 LenC2= 19390 LenP2D= 58553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.01D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1155.15255563923 -1155.33788606473 -0.185330425509 -1155.49750862453 -0.159622559800 -1154.18826157541 1.309247049126 -1155.60983624815 -1.421574672744 -1155.72154165071 -0.111705402555 -1155.73464410844 -0.013102457734 -1155.73543621651 -0.000792108071 -1155.73553713383 -0.000100917316 -1155.73556901171 -0.000031877884 -1155.73584778883 -0.000278777121 -1155.73585736767 -0.000009578840 -1155.73585221250 0.000005155171 -1155.73585814888 -0.000005936377 -1155.73585836249 -0.000000213607 -1155.73585836476 -0.000000002270 -1155.73585836491 -0.000000000154 -1155.73585836507 -0.000000000158 -1155.73585836508 -0.000000000014 -1155.73585837 19 1.149843918545e+03 -7.498682306686e+03 2.790737903852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.28D+02 9.99D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.24D+02 4.15D+00. 168 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.48D-01 8.78D-02. 168 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.02D-04 6.02D-04. 94 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 2.06D-08 1.56D-05. 4 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.95D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.42D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 773 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.630 -7.015 256.327 -6.633 -3.138 170.705 482.695 -34.452 436.787 -28.830 0.278 330.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12477.100S 2018-04-26T11:14:58.000+02:00 -18.82098 -18.77381 -18.76956 -18.74649 -10.03262 -10.00904 -9.97828 -9.96410 -9.94054 -9.93765 -9.93473 -9.93224 -9.92993 -9.92911 -9.89501 -9.89058 -9.88051 -9.88028 -9.87957 -9.87714 -9.87681 -9.87672 -9.87465 -9.87390 -9.87369 -9.86807 -1.02186 -0.97042 -0.94248 -0.91935 -0.80297 -0.75030 -0.73559 -0.72600 -0.70148 -0.69804 -0.68322 -0.65688 -0.65374 -0.64875 -0.61494 -0.59081 -0.57129 -0.54937 -0.53935 -0.53225 -0.52252 -0.51099 -0.49587 -0.49521 -0.48479 -0.47426 -0.46710 -0.44864 -0.43577 -0.42488 -0.42186 -0.41638 -0.41042 -0.40693 -0.39782 -0.38905 -0.38176 -0.38058 -0.37607 -0.37492 -0.37199 -0.36794 -0.36349 -0.35265 -0.33888 -0.33705 -0.33475 -0.32555 -0.32217 -0.31966 -0.31832 -0.31323 -0.30841 -0.30643 -0.30111 -0.28674 -0.28469 -0.28021 -0.27833 -0.27348 -0.26560 -0.26010 -0.25388 -0.25364 -0.25143 -0.25008 -0.24461 -0.24199 -0.22844 -0.22140 -0.20539 -0.11265 -0.06179 -0.05322 -0.02335 0.02435 0.06623 0.08079 0.08615 0.08906 0.09076 0.09969 0.10743 0.11001 0.11135 0.11307 0.11855 0.12038 0.12089 0.12408 0.12993 0.13304 0.13705 0.14302 0.14498 0.14836 0.15116 0.15645 0.15727 0.16341 0.16690 0.17441 0.18141 0.18468 0.18585 0.18870 0.19313 0.19496 0.19744 0.20289 0.20388 0.20660 0.20979 0.21210 0.21599 0.21756 0.22153 0.22263 0.22733 0.23135 0.23775 0.23964 0.24383 0.24482 0.25166 0.25643 0.26137 0.26321 0.26661 0.27229 0.27868 0.28305 0.29146 0.29512 0.29760 0.30192 0.31117 0.31216 0.31753 0.32049 0.32304 0.32972 0.33288 0.33882 0.34399 0.34703 0.35042 0.35326 0.36051 0.36354 0.36945 0.37652 0.38003 0.38451 0.38817 0.39076 0.39186 0.39359 0.40030 0.40539 0.41616 0.42983 0.43610 0.44006 0.44510 0.44559 0.45395 0.46161 0.46364 0.46707 0.47772 0.47992 0.48668 0.49176 0.50013 0.50276 0.51036 0.51608 0.52411 0.52686 0.54485 0.55598 0.56659 0.56748 0.57899 0.58644 0.60135 0.60512 0.61656 0.62614 0.63316 0.64954 0.65387 0.66561 0.68467 0.70847 0.71825 0.72859 0.73542 0.75049 0.76205 0.76847 0.79455 0.80931 0.81978 0.83396 0.84874 0.85790 0.86384 0.87731 0.88429 0.89457 0.89893 0.90870 0.92278 0.93894 0.94681 0.95765 0.96621 0.97535 0.97811 0.98386 0.99351 1.00690 1.01606 1.01900 1.03409 1.03578 1.05121 1.05751 1.08282 1.08904 1.10745 1.11658 1.12388 1.12809 1.13229 1.14126 1.14429 1.15010 1.15904 1.16417 1.17697 1.18983 1.20205 1.20667 1.22695 1.23832 1.24554 1.26632 1.28340 1.29823 1.30202 1.30855 1.32785 1.37316 1.38829 1.40676 1.42860 1.44513 1.48708 1.49427 1.51503 1.61989 1.67568 1.76101 1.79553 1.85886 22.27452 22.42350 22.47675 22.52921 22.53179 22.53865 22.54970 22.57829 22.61514 22.62314 22.63510 22.64579 22.65404 22.66374 22.68309 22.68849 22.69840 22.70760 22.72072 22.73486 22.74751 22.75133 41.51882 41.52938 41.57402 41.61139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460743 -0.294025 -0.218102 -0.205946 0.096931 -0.030697 -0.045229 -0.472433 -0.498406 -0.475875 -0.460811 -0.412353 -0.411079 -0.409032 -0.415505 -0.386709 -0.385610 0.138275 -0.414900 0.140385 0.292034 -0.335250 -0.338430 -0.240440 -0.223808 -0.217856 0.236689 0.234607 0.229103 0.204145 0.199163 0.266311 0.206208 0.239007 0.188288 0.241596 0.189321 0.195117 0.198611 0.190742 0.190446 0.197482 0.195216 0.194835 0.189939 0.194563 0.189429 0.195660 0.366486 0.260480 0.261466 0.241448 0.278671 0.235007 0.237956 0.237623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.094257 -0.294025 -0.218102 -0.205946 0.096931 0.205992 0.189377 -0.039185 -0.032932 -0.030660 -0.030928 -0.027915 -0.021726 -0.021104 -0.025454 -0.002207 -0.000521 0.138275 0.107047 0.140385 0.292034 -0.093801 -0.059759 -0.005433 0.014148 0.019767 0.00000 1.78757709e+00 -8.91986650e-01 4.81963310e-03 3.11629869e+02 -7.01545028e+00 2.56326750e+02 -6.63268480e+00 -3.13790858e+00 1.70705215e+02 -19.7226 -5.9505 -0.0007 -0.0006 0.0006 8.7414 13.3152 24.2637 27.6524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4461 22.3188 27.4220 47.7113 50.6377 57.8017 65.5117 76.2313 87.7106 112.7199 140.6106 151.5207 162.6957 186.0775 214.1477 219.3823 227.9996 237.0354 250.6000 271.4820 275.1393 296.6752 314.0749 320.8149 337.5819 364.1437 395.6017 397.1556 408.0841 425.7298 429.7077 434.7342 444.9415 462.4195 475.7182 486.7506 535.2954 563.3032 576.1379 612.8360 654.6030 679.7083 694.2737 733.4822 743.7472 772.9656 784.9571 785.5844 787.9466 794.8460 803.6396 839.1004 847.9750 857.1444 870.1262 884.3548 893.0705 897.5280 911.5629 916.9081 927.4399 936.2930 951.4141 970.2765 979.4652 989.3117 989.8809 993.0793 1013.4345 1020.9697 1030.2076 1047.6899 1048.6365 1051.8707 1056.1681 1062.7965 1064.8127 1084.1943 1088.6549 1091.3367 1108.8910 1114.0449 1118.8303 1141.1412 1154.6904 1175.9200 1183.1089 1190.3971 1200.8575 1228.3266 1231.9159 1240.2203 1247.2332 1254.4049 1259.4187 1265.7631 1272.0851 1281.9086 1291.9573 1301.8173 1313.3481 1316.9390 1319.7914 1327.3929 1332.1445 1333.9365 1335.9444 1337.8438 1339.1983 1340.5267 1340.6823 1346.9045 1358.3766 1368.8231 1389.2507 1415.1232 1437.6609 1459.9470 1460.4993 1462.9478 1463.2952 1464.2612 1466.9739 1471.1076 1471.6564 1477.4902 1481.0155 1483.3672 1577.7114 1602.9698 1617.3977 1645.5464 2947.0244 2958.9375 2960.0326 2963.2069 2963.3378 2965.0094 2965.9929 2969.3064 2976.1001 2977.7839 2984.0900 2989.6908 2999.4356 3021.4021 3023.5292 3024.3327 3024.4921 3032.9843 3034.3895 3040.9497 3047.1827 3048.9413 3053.5523 3086.3102 3131.3002 3138.8947 3149.8300 3160.3125 3171.5759 3550.0516 4.3120 4.6546 5.0828 3.9534 4.2703 5.4935 2.9968 3.9413 3.1660 5.4272 5.8335 4.9069 3.5278 2.7241 2.3817 1.8822 3.4404 2.4752 2.6477 3.5882 2.1467 2.9183 6.8269 2.2362 1.9256 2.7197 4.6666 3.0079 3.2588 3.2204 3.0308 3.0233 2.4114 4.9339 2.1100 1.7906 3.2927 2.7601 3.6332 6.4422 6.7763 4.4689 1.8150 3.7200 3.3447 2.0217 2.0180 2.9628 1.4802 2.6652 2.7657 2.1993 1.9393 1.2523 2.1489 1.9479 1.4746 1.4646 2.3242 2.1166 2.4855 1.4323 4.1227 2.5322 2.8764 3.3210 2.4765 1.6684 1.4303 2.9353 2.2029 2.2958 1.6823 1.6421 1.7042 1.7342 1.2616 1.5376 1.6077 2.0502 2.9001 2.5106 3.2516 2.3236 2.6262 1.0644 1.5136 1.1252 1.5744 1.3333 2.4520 1.2958 1.2974 1.2976 1.2891 1.2816 1.2465 1.2424 1.3015 1.2648 1.2382 1.3567 1.4109 1.4272 1.3714 1.3910 1.4662 1.4495 1.4686 1.4649 1.4649 1.4792 1.4513 1.4241 9.1012 1.1020 2.2599 1.0868 1.0885 1.0894 1.0882 1.0879 1.0832 1.0879 1.0900 1.0932 2.2128 1.0907 6.5083 6.7546 7.4634 10.7688 1.0671 1.0626 1.0629 1.0611 1.0614 1.0649 1.0639 1.0714 1.0690 1.0786 1.0634 1.0637 1.0599 1.0958 1.0982 1.0964 1.0950 1.1011 1.1023 1.1017 1.1008 1.0998 1.0992 1.1008 1.0854 1.0883 1.0923 1.0963 1.1015 1.0654 0.0001 0.0014 0.0023 0.0053 0.0065 0.0108 0.0076 0.0135 0.0144 0.0406 0.0680 0.0664 0.0550 0.0556 0.0644 0.0534 0.1054 0.0819 0.0980 0.1558 0.0957 0.1513 0.3968 0.1356 0.1293 0.2125 0.4303 0.2795 0.3197 0.3439 0.3297 0.3366 0.2813 0.6216 0.2813 0.2500 0.5559 0.5160 0.7105 1.4255 1.7108 1.2165 0.5154 1.1792 1.0901 0.7117 0.7326 1.0773 0.5414 0.9921 1.0524 0.9124 0.8216 0.5421 0.9586 0.8976 0.6929 0.6951 1.1379 1.0484 1.2596 0.7398 2.1987 1.4046 1.6258 1.9150 1.4297 0.9694 0.8655 1.8027 1.3775 1.4847 1.0899 1.0705 1.1200 1.1541 0.8428 1.0649 1.1226 1.4387 2.1011 1.8359 2.3982 1.7828 2.0630 0.8672 1.2483 0.9394 1.3376 1.1852 2.1925 1.1743 1.1891 1.2030 1.2047 1.2098 1.1884 1.2029 1.2799 1.2629 1.2583 1.3863 1.4480 1.4817 1.4339 1.4583 1.5418 1.5285 1.5518 1.5510 1.5513 1.5811 1.5777 1.5721 10.3493 1.3002 2.7520 1.3648 1.3680 1.3738 1.3729 1.3742 1.3734 1.3871 1.3908 1.4060 2.8597 1.4141 9.5450 10.2259 11.5033 17.1807 5.4606 5.4816 5.4869 5.4895 5.4917 5.5160 5.5141 5.5657 5.5785 5.6350 5.5794 5.6019 5.6184 5.8939 5.9150 5.9087 5.9013 5.9676 5.9798 6.0024 6.0223 6.0239 6.0384 6.1779 6.2701 6.3177 6.3851 6.4512 6.5281 7.9107 0.1031 0.8836 1.3622 0.8674 0.6824 1.3835 0.1607 0.9180 0.6153 1.0612 1.8662 1.5426 1.3841 5.7459 20.2369 35.8161 0.3200 20.4647 22.2661 5.8748 14.6447 8.2438 7.2368 6.9943 3.4940 12.1681 10.5607 0.8183 0.8204 0.5931 1.3982 0.0800 3.3038 11.3480 2.6618 4.5654 4.7204 8.0654 6.1467 0.3385 19.6903 4.2173 45.7885 1.3268 56.7693 29.2670 0.8091 3.7959 1.0520 1.3632 11.7439 3.5557 8.6668 0.7888 3.4862 16.9069 8.4930 11.5567 5.8581 3.1382 6.4757 1.8497 151.2132 22.7568 27.5332 0.7455 6.8970 3.1295 1.2450 1.8269 8.5382 16.1921 15.9886 8.8385 1.3699 32.2908 10.9492 32.9078 9.6967 66.3108 72.7849 26.9788 177.3805 21.5461 15.1447 1.3879 0.0502 15.8408 3.2787 13.4315 95.4260 19.8982 8.5618 1.0077 1.7974 5.4196 0.2337 2.7335 4.1935 12.7891 6.6878 1.2957 43.5824 11.7802 2.6104 1.0215 2.0506 51.4519 3.4635 6.5864 0.6510 3.1330 3.0955 1.5704 2.1144 27.4156 24.4176 4.1959 4.4075 7.4183 5.3721 2.2443 38.4565 10.3612 5.7867 4.6897 1.0713 1.9367 76.9631 82.9597 27.8193 81.4671 27.5728 24.0211 48.1463 27.7973 46.6115 44.9972 37.7640 0.5810 14.9679 15.7221 16.0835 36.1780 45.6406 78.0347 114.1924 69.3813 41.4594 32.0292 50.9810 5.4007 60.8503 70.4352 53.5189 2.9625 1.6229 5.0319 15.6810 16.1308 23.2658 42.0573 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.02 0.04 -0.01 0.02 0.13 0.07 -0.03 0.11 -0.03 0.01 0.04 0.00 -0.01 0.04 0.04 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 -0.07 0.01 -0.01 0.10 0.09 0.00 -0.04 -0.04 0.00 0.01 0.06 0.00 -0.10 0.06 -0.01 0.08 0.09 0.00 -0.10 -0.04 0.00 -0.05 0.04 0.00 -0.03 0.04 0.00 -0.07 0.02 -0.01 0.10 0.00 0.02 0.18 -0.03 0.01 0.06 -0.04 0.01 -0.01 -0.03 0.01 0.05 -0.07 0.00 -0.13 -0.04 0.01 -0.03 -0.09 0.00 -0.20 -0.07 0.00 -0.15 0.11 0.00 0.03 -0.02 0.01 -0.07 -0.06 0.01 -0.08 0.03 0.00 -0.12 -0.07 0.00 0.10 0.03 -0.01 0.18 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