Gaussian 09 GINC-KIMIK2075 CBGUSER 000189473 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:19,20,17,13,23,24,21,22,11,15,5,10,7,12,8,14,9,16,3,18,6,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,14.3,18.3,20.3/rA:56OOCCCCCCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s5s6;s3;;s6;s9s10;s4;s4;s9;s9s12;s8;s6;s1s16;s14;s14;s16;s18;s21;s22s23;s3;s5;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6400.inp" -scrdir="/scratch/" chk=000189473.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 000189473 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 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 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 4 18 6 46 4 5 8 25 12 13 7 26 27 7 10 17 28 29 16 30 31 11 14 15 32 11 33 34 35 36 15 37 38 39 40 19 20 41 42 18 21 43 44 45 22 47 48 49 50 51 52 23 53 24 54 24 55 56 1.4786 1.3776 1.4561 0.9695 1.5611 1.5401 1.5384 1.1235 1.506 1.5244 1.538 1.1102 1.1068 1.5436 1.5449 1.5294 1.1084 1.1091 1.502 1.1091 1.1088 1.55 1.5564 1.5055 1.1183 1.534 1.1094 1.1138 1.1077 1.1107 1.3359 1.091 1.0983 1.0937 1.0982 1.5337 1.5342 1.118 1.0915 1.412 1.399 1.0929 1.098 1.0977 1.4046 1.0952 1.095 1.0969 1.0953 1.0962 1.0943 1.3983 1.0892 1.394 1.0869 1.4002 1.0869 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 4 4 4 5 5 8 1 1 1 3 3 12 3 3 3 7 7 26 2 2 2 7 7 10 5 5 5 6 6 28 3 3 3 16 16 30 11 11 11 14 14 15 6 6 6 11 11 33 9 9 9 10 10 35 4 4 15 4 4 4 38 38 39 9 9 9 19 19 20 9 9 12 8 8 18 6 6 6 43 43 44 1 1 16 14 14 14 47 47 48 14 14 14 50 50 51 16 16 23 18 18 24 21 21 24 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 46 5 8 25 8 25 25 3 12 13 12 13 13 7 26 27 26 27 27 7 10 17 10 17 17 6 28 29 28 29 29 16 30 31 30 31 31 14 15 32 15 32 32 11 33 34 33 34 34 10 35 36 35 36 36 15 37 37 38 39 40 39 40 40 19 20 41 20 41 41 12 42 42 18 21 21 43 44 45 44 45 45 16 22 22 47 48 49 48 49 49 50 51 52 51 52 52 23 53 53 24 54 54 24 55 55 23 56 56 116.7651 111.7355 112.6832 109.2451 106.2854 113.0533 108.4418 106.7329 107.2562 103.4576 106.8148 107.9999 115.2939 115.0732 111.7658 109.9572 109.8387 110.1625 109.2469 105.6873 108.5385 105.8297 102.0807 115.123 110.8563 113.3291 115.7595 110.3614 108.8692 107.7806 108.2837 105.2569 110.1063 109.6492 111.0278 110.259 109.9541 105.7636 111.166 109.2438 107.9987 110.932 107.9557 109.4781 118.0099 108.9333 106.4607 110.0433 107.533 105.0256 117.0648 108.447 108.7338 109.495 107.0949 105.3842 122.6783 113.9533 122.9772 110.5968 112.2054 111.4514 108.3236 106.3182 107.7007 110.5418 111.213 108.3187 109.8039 108.3507 108.532 123.1792 114.5408 122.0403 120.4554 121.5707 117.97 112.1438 110.6991 110.658 108.5009 108.5 106.1207 123.567 114.4439 121.9721 111.8447 111.2722 111.6282 107.3806 107.1541 107.3076 111.7295 110.9691 112.0577 107.0946 107.6638 107.0638 120.7261 119.6521 119.6213 118.5688 119.5662 121.8651 120.2775 119.8357 119.8864 120.4797 119.6321 119.8879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 4 4 46 46 46 5 5 5 8 8 8 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 5 5 5 25 25 25 1 1 3 3 13 13 1 1 1 3 3 3 12 12 12 3 3 3 26 26 26 27 27 27 2 2 2 10 10 10 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 7 7 7 10 10 10 3 3 30 30 31 31 14 14 14 15 15 15 32 32 32 11 11 11 15 15 15 32 32 32 11 11 14 14 32 32 6 6 6 33 33 33 34 34 34 4 4 37 37 9 9 9 20 20 20 41 41 41 9 9 9 19 19 19 41 41 41 8 8 21 21 8 8 18 18 1 1 16 16 16 16 53 53 18 18 54 54 21 21 55 55 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 18 18 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 12 13 16 22 7 10 17 1 12 13 1 12 13 1 12 13 7 26 27 7 26 27 7 26 27 16 30 31 16 30 31 16 30 31 15 37 15 37 15 37 38 39 40 38 39 40 38 39 40 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 11 33 34 11 33 34 11 33 34 43 44 45 43 44 45 43 44 45 18 21 18 21 18 21 10 35 36 10 35 36 10 35 36 19 20 41 19 20 41 19 20 41 12 42 12 42 12 42 9 35 36 9 35 36 9 35 36 9 42 9 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1 22 1 22 23 53 23 53 24 54 24 54 24 55 24 55 23 56 23 56 22 56 22 56 -46.6652 -160.6848 77.4774 15.3901 -166.0913 51.1571 -72.9354 168.2728 -168.7346 -57.8084 72.4607 64.7203 175.6464 -54.0845 -50.0949 60.8312 -168.8996 92.6423 -30.0307 -145.9319 -142.8775 94.4496 -21.4517 -24.7295 -147.4024 96.6963 -50.3193 -171.8022 71.6908 -176.6531 61.864 -54.6429 64.2071 -57.2758 -173.7827 -149.7774 37.2111 96.74 -76.2714 -33.6513 153.3372 65.7621 -173.1627 -52.283 -175.1884 -54.1132 66.7666 -48.4303 72.6449 -166.4753 -153.1298 -30.3949 84.6589 -30.5739 92.1609 -152.7852 85.103 -152.1622 -37.1083 -65.9572 169.9553 56.5646 52.4035 -71.684 174.9253 -177.3022 58.6103 -54.7804 -152.9 80.739 -32.0379 87.2349 -39.1261 -151.903 -41.8498 -168.2108 79.0123 -176.3425 -55.0106 62.3558 -60.9077 60.4242 177.7906 70.323 -168.3451 -50.9787 18.8152 -160.4496 139.934 -39.3308 -103.829 76.9062 -156.2148 79.3482 -34.7581 -33.4669 -157.9039 87.9898 85.5306 -38.9064 -153.0126 179.4967 -58.258 60.9275 57.727 179.9723 -60.8422 -62.2228 60.0224 179.208 130.6021 -43.8698 -106.5103 79.0177 12.5275 -161.9444 -70.92 52.9863 166.7715 54.9021 178.8084 -67.4064 168.7725 -67.3212 46.464 -158.9452 15.1211 13.438 -172.4957 60.9087 -178.9969 -59.1425 -62.159 57.9355 177.7899 179.4584 -60.4472 59.4072 -56.5038 -175.9508 64.422 66.1677 -53.2793 -172.9065 -175.5618 64.9912 -54.636 -0.0652 -178.4754 179.2255 0.8154 178.8395 -0.9172 -0.4429 179.8004 -179.0238 0.9647 -0.4789 179.5096 -0.2483 179.9833 179.5085 -0.2599 -0.2386 179.9439 179.7732 -0.0443 0.6005 -179.5825 -179.6312 0.1858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 108480 LenC2= 18968 LenP2D= 58824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00247 0.00315 0.00318 0.00350 0.00424 0.00435 0.00470 0.00498 0.00621 0.00846 0.00951 0.01035 0.01438 0.01642 0.01758 0.01889 0.02001 0.02009 0.02083 0.02097 0.02103 0.02108 0.02114 0.02134 0.02533 0.02943 0.03219 0.03368 0.03403 0.03483 0.03660 0.04001 0.04214 0.04427 0.04580 0.04663 0.04678 0.04811 0.04838 0.04885 0.04986 0.05329 0.05340 0.05423 0.05467 0.05505 0.05526 0.05561 0.05581 0.05696 0.05718 0.05900 0.06271 0.06957 0.07210 0.07636 0.08270 0.08612 0.08763 0.08870 0.09261 0.09454 0.09561 0.09840 0.10928 0.11823 0.12584 0.13388 0.13953 0.15104 0.15457 0.15843 0.15858 0.15965 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16021 0.16025 0.16204 0.16280 0.17045 0.17182 0.17800 0.18154 0.18857 0.19315 0.20705 0.21824 0.22001 0.22808 0.23518 0.24290 0.24669 0.24867 0.26796 0.27310 0.27608 0.28052 0.28071 0.28429 0.28697 0.28910 0.29140 0.29230 0.29694 0.29948 0.31161 0.31315 0.31595 0.31764 0.31904 0.32019 0.32300 0.32519 0.32648 0.32684 0.32702 0.32730 0.32777 0.32897 0.32934 0.33343 0.33876 0.33902 0.33925 0.33966 0.34032 0.34108 0.34134 0.34217 0.34254 0.34298 0.34388 0.34433 0.34551 0.34668 0.34770 0.34899 0.34919 0.35156 0.35222 0.37408 0.39245 0.41642 0.43936 0.45583 0.45794 0.46865 0.47173 0.53059 0.56925 RFO step: Lambda=-4.76142419D-07. 1 2 3 0.00127348 0.00000106 0.00000000 0.00000092 0.00000034 0.00000034 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 2.85304 2.66404 2.83442 1.87452 2.98544 2.94223 2.92179 2.09794 2.84977 2.91097 2.94341 2.09510 2.09380 2.94009 2.95073 2.90340 2.08289 2.09374 2.87853 2.09230 2.09802 2.96928 2.96481 2.86622 2.10056 2.94319 2.09527 2.09532 2.09053 2.09959 2.56245 2.07919 2.08422 2.08699 2.08411 2.92308 2.92733 2.10234 2.08031 2.68892 2.67640 2.08719 2.08584 2.08646 2.67498 2.09356 2.08981 2.08588 2.09325 2.08967 2.08618 2.66685 2.07443 2.66225 2.06844 2.67731 2.06951 2.07059 2.02939 1.88872 1.98214 1.90556 1.83652 1.96599 1.88674 1.87953 1.87197 1.83715 1.87908 1.87466 1.98908 2.00186 1.99353 1.89708 1.88971 1.92923 1.89848 1.84999 1.88874 1.86506 1.80628 2.01173 1.92831 1.94985 2.02194 1.91881 1.89446 1.88741 1.87217 1.86225 1.94789 1.90721 1.91303 1.91270 1.92960 1.85080 1.93175 1.91348 1.90107 1.96841 1.86469 1.88216 2.11366 1.90153 1.82534 1.90265 1.85559 1.84588 2.09548 1.89537 1.86664 1.90319 1.84124 1.84598 2.20161 1.98360 2.08149 1.91538 1.95340 1.93231 1.89257 1.88372 1.88457 1.94142 1.95571 1.87122 1.91693 1.88840 1.88761 2.15675 2.02633 2.09308 2.10287 2.12175 2.05818 1.94087 1.91440 1.92968 1.89433 1.89827 1.88506 2.14855 2.02181 2.11266 1.93083 1.93287 1.94888 1.87872 1.87989 1.89023 1.92997 1.92614 1.96410 1.87731 1.88526 1.87805 2.12331 2.07000 2.08983 2.09169 2.06932 2.12216 2.08418 2.09863 2.10035 2.09622 2.08810 2.09886 -0.84003 -2.83276 1.30751 0.28343 -2.87714 1.13981 -1.03655 -3.09703 -2.95147 -0.98409 1.25366 1.12184 3.08922 -0.95621 -0.89133 1.07605 -2.96938 1.54491 -0.61824 -2.62040 -2.56055 1.55949 -0.44267 -0.48597 -2.64912 1.63190 -0.83992 -2.95819 1.30374 -3.05897 1.10594 -0.91532 1.14544 -0.97284 -2.99409 -2.48710 0.85158 1.80524 -1.13927 -0.42512 2.91356 1.15542 -3.02571 -0.92219 -3.05376 -0.95169 1.15182 -0.88272 1.21935 -2.96032 -2.67261 -0.52687 1.50411 -0.52680 1.61894 -2.63327 1.49756 -2.63989 -0.60891 -1.00930 3.11172 1.10913 1.07697 -1.08520 -3.08779 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-0.00133 -0.00071 -0.00100 -0.00146 -0.00082 -0.00112 -0.00158 0.00078 0.00093 0.00092 0.00091 0.00107 0.00105 0.00097 0.00113 0.00112 0.00023 0.00022 0.00023 0.00037 0.00037 0.00037 0.00036 0.00036 0.00036 -0.00119 -0.00030 -0.00129 -0.00041 -0.00126 -0.00038 0.00021 0.00000 -0.00004 0.00094 0.00074 0.00070 0.00065 0.00045 0.00040 -0.00103 -0.00066 -0.00068 -0.00120 -0.00083 -0.00084 -0.00113 -0.00076 -0.00078 0.00067 0.00069 0.00048 0.00064 0.00066 0.00045 0.00062 0.00064 0.00043 -0.00096 -0.00102 -0.00134 -0.00096 -0.00101 -0.00133 -0.00091 -0.00097 -0.00129 0.00174 0.00163 0.00161 0.00173 0.00162 0.00160 0.00178 0.00167 0.00165 0.00029 0.00027 0.00036 0.00034 0.00041 0.00040 0.00077 0.00087 0.00074 0.00085 0.00094 0.00082 0.00093 0.00102 0.00090 0.00196 0.00189 0.00169 0.00169 0.00163 0.00142 0.00170 0.00164 0.00143 0.00141 0.00096 0.00139 0.00094 0.00141 0.00096 0.00008 -0.00013 0.00019 -0.00003 -0.00024 0.00008 0.00034 0.00013 0.00045 0.00003 0.00054 -0.00096 -0.00045 -0.00056 -0.00060 -0.00049 -0.00021 -0.00024 -0.00014 -0.00041 -0.00045 -0.00034 -0.00092 -0.00092 -0.00100 -0.00095 -0.00095 -0.00103 -0.00067 -0.00066 -0.00074 -0.00030 -0.00009 -0.00028 -0.00008 0.00011 0.00006 0.00010 0.00004 0.00022 0.00015 0.00003 -0.00004 -0.00007 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00008 0.00012 0.00001 -0.00003 -0.00002 -0.00006 2.85294 2.66382 2.83420 1.87461 2.98554 2.94194 2.92183 2.09789 2.84975 2.91099 2.94321 2.09520 2.09385 2.94042 2.95059 2.90320 2.08280 2.09385 2.87845 2.09227 2.09801 2.96937 2.96466 2.86601 2.10065 2.94315 2.09518 2.09543 2.09048 2.09954 2.56230 2.07920 2.08418 2.08705 2.08402 2.92298 2.92732 2.10237 2.08033 2.68895 2.67621 2.08708 2.08586 2.08646 2.67485 2.09356 2.08979 2.08582 2.09327 2.08965 2.08617 2.66679 2.07442 2.66211 2.06846 2.67722 2.06947 2.07057 2.02953 1.88855 1.98183 1.90575 1.83655 1.96615 1.88667 1.87954 1.87225 1.83684 1.87939 1.87453 1.98938 2.00141 1.99301 1.89719 1.88990 1.92933 1.89876 1.84987 1.88872 1.86499 1.80636 2.01183 1.92823 1.94982 2.02160 1.91863 1.89458 1.88799 1.87201 1.86227 1.94793 1.90727 1.91288 1.91265 1.92966 1.85084 1.93156 1.91381 1.90093 1.96840 1.86472 1.88214 2.11331 1.90146 1.82542 1.90295 1.85543 1.84615 2.09538 1.89522 1.86656 1.90329 1.84133 1.84619 2.20097 1.98359 2.08197 1.91513 1.95340 1.93239 1.89254 1.88401 1.88450 1.94157 1.95530 1.87119 1.91702 1.88857 1.88765 2.15685 2.02663 2.09273 2.10286 2.12172 2.05821 1.94073 1.91401 1.92990 1.89451 1.89833 1.88513 2.14869 2.02175 2.11258 1.93088 1.93278 1.94887 1.87871 1.87982 1.89037 1.92990 1.92612 1.96407 1.87735 1.88526 1.87815 2.12332 2.06994 2.08989 2.09174 2.06928 2.12216 2.08415 2.09864 2.10036 2.09623 2.08807 2.09888 -0.83931 -2.83186 1.30893 0.28319 -2.87757 1.14322 -1.03320 -3.09367 -2.95205 -0.98496 1.25233 1.12114 3.08822 -0.95767 -0.89215 1.07493 -2.97096 1.54569 -0.61730 -2.61948 -2.55964 1.56056 -0.44162 -0.48500 -2.64799 1.63302 -0.83969 -2.95797 1.30397 -3.05860 1.10631 -0.91495 1.14580 -0.97248 -2.99374 -2.48828 0.85128 1.80395 -1.13968 -0.42638 2.91318 1.15562 -3.02570 -0.92223 -3.05281 -0.95096 1.15252 -0.88207 1.21979 -2.95992 -2.67364 -0.52753 1.50343 -0.52800 1.61811 -2.63411 1.49643 -2.64065 -0.60968 -1.00863 3.11241 1.10961 1.07761 -1.08454 -3.08734 -2.97484 1.14620 -0.85660 -2.81145 1.24551 -0.72199 1.37246 -0.85376 -2.82127 -0.84742 -3.07364 1.24203 -3.04126 -0.94586 1.13113 -1.02286 1.07255 -3.13365 1.24144 -2.94634 -0.86935 0.27843 -2.83252 2.39358 -0.71737 -1.85561 1.31663 -2.76160 1.31667 -0.66824 -0.57920 -2.78412 1.51416 1.47662 -0.72830 -2.71321 -3.11130 -0.95805 1.11024 1.02074 -3.10920 -1.04091 -1.04418 1.10907 -3.10583 2.14478 -0.86975 -1.97742 1.29124 0.07728 -2.93725 -1.22409 0.97707 2.95318 1.00147 -3.08055 -1.10445 2.98442 -1.09760 0.87850 -2.77031 0.23964 0.16323 -3.11001 1.11165 -3.08997 -0.98183 -1.06332 1.01825 3.12639 -3.12042 -1.03885 1.06930 -1.01294 -3.08793 1.09703 1.15407 -0.92092 -3.01915 -3.07145 1.13674 -0.96148 0.02499 -3.09646 3.13703 0.01558 3.10613 -0.02528 -0.00558 -3.13698 -3.13480 0.01115 -0.01195 3.13400 -0.00799 -3.14158 3.12330 -0.01030 -0.00204 -3.14001 3.13506 -0.00291 0.01184 -3.13340 -3.13775 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000025 0.004778 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.487838e-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 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 4 18 6 46 4 5 8 25 12 13 7 26 27 7 10 17 28 29 16 30 31 11 14 15 32 11 33 34 35 36 15 37 38 39 40 19 20 41 42 18 21 43 44 45 22 47 48 49 50 51 52 23 53 24 54 24 55 56 1.5098 1.4097 1.4999 0.992 1.5798 1.557 1.5461 1.1102 1.508 1.5404 1.5576 1.1087 1.108 1.5558 1.5615 1.5364 1.1022 1.108 1.5233 1.1072 1.1102 1.5713 1.5689 1.5167 1.1116 1.5575 1.1088 1.1088 1.1063 1.1111 1.356 1.1003 1.1029 1.1044 1.1029 1.5468 1.5491 1.1125 1.1009 1.4229 1.4163 1.1045 1.1038 1.1041 1.4155 1.1079 1.1059 1.1038 1.1077 1.1058 1.104 1.4112 1.0977 1.4088 1.0946 1.4168 1.0951 1.0957 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A104 A105 A106 A107 A108 A109 A110 4 6 4 4 4 5 5 8 1 1 1 3 3 12 3 3 3 7 7 26 2 2 2 7 7 10 5 5 5 6 6 28 3 3 3 16 16 30 11 11 11 14 14 15 6 6 6 11 11 33 9 9 9 10 10 35 4 4 15 4 4 4 38 38 39 9 9 9 19 19 20 9 9 12 8 8 18 6 6 6 43 43 44 1 1 16 14 14 14 47 47 48 14 14 14 50 50 51 16 16 23 18 18 24 21 21 24 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 46 5 8 25 8 25 25 3 12 13 12 13 13 7 26 27 26 27 27 7 10 17 10 17 17 6 28 29 28 29 29 16 30 31 30 31 31 14 15 32 15 32 32 11 33 34 33 34 34 10 35 36 35 36 36 15 37 37 38 39 40 39 40 40 19 20 41 20 41 41 12 42 42 18 21 21 43 44 45 44 45 45 16 22 22 47 48 49 48 49 49 50 51 52 51 52 52 23 53 53 24 54 54 24 55 55 23 56 56 116.2755 108.2157 113.5681 109.1804 105.2248 112.6431 108.1024 107.6892 107.2563 105.2612 107.6635 107.4103 113.9657 114.698 114.2207 108.6949 108.2722 110.5365 108.7752 105.9969 108.2169 106.8599 103.492 115.2637 110.4839 111.7181 115.8486 109.9399 108.5443 108.1408 107.2677 106.6993 111.6061 109.2753 109.6084 109.5895 110.558 106.0431 110.6812 109.6346 108.9234 112.7815 106.8387 107.8396 121.1037 108.9497 104.5845 109.0139 106.3176 105.7612 120.0623 108.5967 106.9509 109.045 105.4953 105.7669 126.143 113.6518 119.2604 109.7432 111.9218 110.7133 108.4363 107.9295 107.9782 111.2351 112.0539 107.2132 109.832 108.1974 108.152 123.573 116.0999 119.9247 120.4857 121.5671 117.9248 111.2034 109.6869 110.5627 108.537 108.7629 108.006 123.103 115.8414 121.0465 110.6286 110.7453 111.6628 107.6427 107.71 108.3021 110.5789 110.3598 112.5349 107.5618 108.0175 107.6046 121.6567 118.602 119.7387 119.845 118.5635 121.5909 119.4145 120.2425 120.3414 120.1048 119.6392 120.2557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 18 18 4 4 46 46 46 5 5 5 8 8 8 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 5 5 5 25 25 25 1 1 3 3 13 13 1 1 1 3 3 3 12 12 12 3 3 3 26 26 26 27 27 27 2 2 2 10 10 10 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 7 7 7 10 10 10 3 3 30 30 31 31 14 14 14 15 15 15 32 32 32 11 11 11 15 15 15 32 32 32 11 11 14 14 32 32 6 6 6 33 33 33 34 34 34 4 4 37 37 9 9 9 20 20 20 41 41 41 9 9 9 19 19 19 41 41 41 8 8 21 21 8 8 18 18 1 1 16 16 16 16 53 53 18 18 54 54 21 21 55 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 4 4 4 18 18 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 12 13 16 22 7 10 17 1 12 13 1 12 13 1 12 13 7 26 27 7 26 27 7 26 27 16 30 31 16 30 31 16 30 31 15 37 15 37 15 37 38 39 40 38 39 40 38 39 40 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 11 33 34 11 33 34 11 33 34 43 44 45 43 44 45 43 44 45 18 21 18 21 18 21 10 35 36 10 35 36 10 35 36 19 20 41 19 20 41 19 20 41 12 42 12 42 12 42 9 35 36 9 35 36 9 35 36 9 42 9 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1 22 1 22 23 53 23 53 24 54 24 54 24 55 24 55 23 56 23 56 22 56 22 -48.1304 -162.3051 74.9145 16.2395 -164.8477 65.3062 -59.39 -177.4469 -169.1066 -56.3843 71.8296 64.2768 176.9992 -54.7869 -51.0693 61.653 -170.1331 88.5169 -35.4224 -150.1377 -146.7085 89.3522 -25.3632 -27.8442 -151.7834 93.5012 -48.1236 -169.4917 74.6988 -175.2662 63.3657 -52.4438 65.6286 -55.7395 -171.549 -142.5001 48.792 103.4326 -65.2753 -24.3575 166.9345 66.2004 -173.3602 -52.8375 -174.9674 -54.5281 65.9946 -50.5759 69.8634 -169.6139 -153.129 -30.1872 86.1793 -30.1836 92.7582 -150.8753 85.8038 -151.2544 -34.8878 -57.8286 178.2883 63.5486 61.7057 -62.1774 -176.9171 -170.4811 65.6358 -49.1039 -161.029 71.421 -41.2905 78.6911 -48.8589 -161.5704 -48.5014 -176.0514 71.2371 -174.3513 -54.2868 64.717 -58.7049 61.3596 -179.6367 71.0272 -168.9083 -49.9046 15.936 -162.3072 137.1217 -41.1216 -106.3424 75.4143 -158.2719 75.3899 -38.3303 -33.2342 -159.5723 86.7075 84.5512 -41.787 -155.5071 -178.3767 -55.0007 63.5153 58.3868 -178.2371 -59.7211 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.3113 -0.1211 1.2375 1.2818 -149.9338 -152.4873 -144.9038 -11.7357 -0.2318 -2.8596 -0.8255 -3.3790 4.2045 -11.7357 -0.2318 -2.8596 112.5003 30.3801 7.7985 78.0404 33.0217 -4.4144 4.2233 -3.5279 8.9845 -6.4068 -9204.7699 -3282.4635 -711.0459 -14.2374 -113.3834 -108.7622 -30.6236 -16.5652 10.4703 -2174.7149 -1765.7940 -625.4708 -30.1062 -38.2501 39.5856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:19,20,17,13,23,24,21,22,11,15,5,10,7,12,8,14,9,16,3,18,6,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,14.3,18.3,20.3/rA:56OOCCCCCCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s5s6;s3;;s6;s9s10;s4;s4;s9;s9s12;s8;s6;s1s16;s14;s14;s16;s18;s21;s22s23;s3;s5;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3780203 0.1359943 0.1072031 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= 292 292 292 292 292 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 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= 21736 NPrTT= 108480 LenC2= 18846 LenP2D= 58170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.02864021367 -1006.20228074677 -0.173640533096 -1006.55636034861 -0.354079601843 -1006.56336299454 -0.007002645927 -1006.58128911856 -0.017926124026 -1006.58291243421 -0.001623315644 -1006.58297738732 -0.000064953118 -1006.58298709795 -0.000009710621 -1006.58359927515 -0.000612177202 -1006.58360930923 -0.000010034088 -1006.58360680745 0.000002501783 -1006.58361001483 -0.000003207374 -1006.58361007066 -0.000000055830 -1006.58361007124 -0.000000000586 -1006.58361007139 -0.000000000150 -1006.58361007145 -0.000000000060 -1006.58361007156 -0.000000000106 -1006.58361007 17 1.002293218407e+03 -6.733649179581e+03 2.528447786486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 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. -1.22471528e-01 -4.76419878e-02 4.86861457e-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 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 1 1 -0.007683433 0.011625106 -0.004696143 -0.012166935 -0.025042435 -0.005200435 0.003550115 -0.007254117 -0.003429449 -0.003042159 0.007576339 -0.007027432 -0.001543978 -0.001620323 0.002741892 -0.001061680 0.000066850 -0.003511493 -0.003503619 0.005335239 -0.010749277 -0.002843533 -0.006240802 0.000963977 -0.001372056 0.005115825 -0.000387574 -0.005239831 -0.000572877 0.005627108 -0.008686116 0.002460543 0.001142017 0.017853938 -0.002805525 0.006890626 0.001325759 0.000024468 0.006721971 -0.000934461 0.001915355 -0.001237176 -0.017725125 0.003305633 -0.002463226 -0.000586854 -0.000560239 0.001536616 -0.003683557 0.000570883 -0.001395241 0.006751233 0.003249984 -0.002406749 0.003477614 0.003682631 0.004528448 -0.004437131 0.001159244 0.003423684 0.004778197 -0.002143662 0.000332886 0.001741180 -0.000499837 -0.000557772 0.010464965 -0.006002028 0.000317011 0.007771018 0.008580699 -0.003049456 -0.001381613 0.000655711 0.008077406 0.003757864 -0.000439966 -0.002045329 0.002341029 -0.000856220 -0.000026885 0.001253267 -0.001706853 0.003306783 -0.001784144 -0.001047215 0.000742927 -0.000300053 0.001288503 0.000086956 -0.002661528 -0.000407847 0.000879439 0.001809830 0.003080649 0.004435620 -0.003955004 0.000134098 -0.000316934 0.001725132 0.000559792 -0.004871380 -0.000034290 -0.000446761 0.001994439 0.001335947 0.001194167 0.000328780 -0.003278814 -0.003512338 -0.005908789 -0.002427768 0.002896438 -0.001110219 -0.004102886 -0.004044985 0.004249736 0.003497863 -0.002599532 -0.000257578 0.000692389 -0.001651871 -0.003378714 0.003542330 -0.001868370 0.004771744 0.000027789 0.006521265 -0.003639982 0.004305880 -0.002281143 -0.001416779 -0.004134322 0.000246413 0.002906961 0.013904381 -0.000961534 0.013237706 -0.000188132 -0.002037876 -0.008007406 -0.003846555 0.006375966 0.000999498 0.003848039 -0.000523354 0.001925426 0.002154567 -0.001945774 -0.007438422 -0.001808033 0.006218816 0.000989786 -0.004621119 -0.004480906 0.002459895 0.000217990 -0.005384192 0.000961003 -0.002230736 0.004074366 -0.000648842 0.005688699 -0.001774004 -0.000347138 0.003448453 0.002797605 -0.001054521 0.025042435 0.004961353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.59812739200 -1006.59817433218 -0.000046940185 -1006.59817414905 0.000000183138 -1006.59817475291 -0.000000603867 -1006.59817482441 -0.000000071495 -1006.59817484974 -0.000000025336 -1006.59817485081 -0.000000001066 -1006.59817485081 0.000000000002 -1006.59817485082 -0.000000000014 -1006.59817485 9 1.001239020477e+03 -6.667269706901e+03 2.495886066767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V -18.777426 -18.748253 -9.969457 -9.954751 -9.953146 -9.913715 -9.909259 -9.906483 -9.905015 -9.903484 -9.902130 -9.901959 -9.900631 -9.900215 -9.899263 -9.898282 -9.895682 -9.895658 -9.894314 -9.891285 -9.890418 -9.881554 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0.181743 0.183725 0.186698 0.188792 0.190824 0.197033 0.203665 0.204760 0.211958 0.212442 0.215500 0.226525 0.230218 0.235418 0.238199 0.246720 0.247887 0.252589 0.256784 0.258464 0.262568 0.274366 0.278106 0.284719 0.289552 0.291575 0.293800 0.298894 0.308135 0.314063 0.321417 0.335087 0.336678 0.340828 0.347163 0.351298 0.352915 0.355752 0.359745 0.362158 0.370277 0.370472 0.375203 0.376425 0.383874 0.393224 0.399082 0.402044 0.406257 0.410539 0.412492 0.419032 0.420310 0.431229 0.436750 0.441781 0.446547 0.449759 0.452516 0.458559 0.467716 0.477055 0.479508 0.490555 0.496606 0.508195 0.512043 0.514019 0.524600 0.527552 0.536264 0.544375 0.554168 0.560092 0.570887 0.589173 0.600341 0.603287 0.614807 0.624049 0.629674 0.634149 0.642319 0.663314 0.668081 0.684460 0.696811 0.711800 0.721135 0.745157 0.757352 0.766904 0.792932 0.809498 0.839484 0.856462 0.865442 0.873024 0.897479 0.900965 0.918312 0.921546 0.928108 0.936139 0.945422 0.961510 0.963714 0.980257 0.987135 0.992001 0.992983 1.017675 1.029341 1.036346 1.038661 1.052774 1.053981 1.066265 1.080933 1.096157 1.104638 1.113190 1.120844 1.124875 1.135193 1.145623 1.147847 1.151610 1.163345 1.168740 1.176031 1.179928 1.192618 1.203627 1.214139 1.234698 1.242414 1.250308 1.274730 1.290933 1.296289 1.318222 1.322516 1.334055 1.353081 1.394591 1.418874 1.441872 1.468186 1.491506 1.538579 1.551923 1.586367 1.740532 1.864840 22.339038 22.453720 22.502371 22.518862 22.550586 22.581727 22.585688 22.616191 22.632889 22.645913 22.652333 22.654776 22.660208 22.672083 22.679195 22.692053 22.698573 22.705658 22.709135 22.722372 22.767715 22.790347 41.544373 41.613411 29.115619 29.118186 15.959736 15.961922 15.954977 15.957700 15.954637 15.958086 15.955829 15.959678 15.954149 15.957072 15.956122 15.954806 15.953450 15.957835 15.954293 15.955929 15.956626 15.954923 15.956301 15.956843 15.955188 15.956680 2.456888 2.478144 1.514650 1.452409 1.359397 1.541053 1.462052 1.442739 1.539858 1.506663 1.609096 1.466632 1.430459 1.339275 1.485915 1.485335 1.438497 1.479742 1.473430 1.442832 1.264091 1.326138 1.451591 1.189888 1.201882 1.213846 1.169140 1.018904 1.100633 1.176749 1.085789 1.331443 1.177942 1.144623 1.231430 1.099867 1.284035 1.128482 1.235620 1.203714 1.179564 1.243804 1.148316 1.151941 1.212461 1.177437 1.253238 1.459487 1.252828 1.200858 1.308589 1.240699 1.264306 1.407111 1.313804 1.359777 1.268785 1.515568 1.413053 1.516864 1.742282 1.814922 1.458827 1.287570 1.979912 1.730050 1.416853 1.502001 1.578813 1.471563 1.329218 1.288611 1.612996 1.339918 1.197081 1.238168 1.102078 1.474375 1.333353 1.232303 1.139021 1.196844 1.118772 1.220049 1.228015 1.273532 1.245413 1.221021 1.268124 1.160860 1.339874 1.219963 1.111474 1.243281 1.206233 1.406038 1.291443 1.477409 1.293094 1.325751 1.221094 1.377546 1.229765 1.236677 1.444050 1.378182 1.302272 1.242385 1.480385 1.289970 1.498268 1.269766 1.442142 1.410333 1.459325 1.560446 1.332799 1.271073 1.229757 1.619919 1.535877 1.490241 1.378836 1.455867 1.492670 1.364437 1.434600 1.533185 1.598303 1.505547 1.533891 1.411617 1.437327 1.578372 1.652767 1.831382 1.841259 1.599797 1.707847 1.982432 1.606416 1.974567 1.728302 1.908020 2.042809 1.853927 1.866911 1.728553 2.174174 2.033014 2.149888 2.002765 2.206986 1.967289 2.301271 1.998898 2.118232 2.019743 2.275364 2.130290 2.060501 1.881075 1.838295 1.972085 2.015408 2.148438 2.196087 1.845023 2.071365 1.945615 2.169714 1.979317 2.074970 2.026246 2.113388 2.059969 2.032785 2.067178 1.868628 1.927890 2.398062 1.879992 3.013472 1.988984 2.283478 2.233640 2.201212 2.157460 2.179593 2.733477 2.165688 2.228598 2.273368 2.419584 2.274875 2.463941 2.713165 2.955846 2.777494 2.790125 2.829636 2.977451 2.967135 2.997782 2.818524 2.978546 2.863162 2.907396 2.934745 3.027152 2.887758 2.924984 2.970406 2.977786 2.922947 2.867775 2.958531 2.879418 2.796234 2.943611 2.696753 2.688307 2.733192 2.671414 2.707299 2.653364 2.700389 2.699266 2.737831 2.801571 2.715099 2.796368 2.741616 2.762092 2.702007 2.722269 2.794371 2.994042 2.838509 2.867112 2.796899 2.820065 2.839950 2.792533 2.897205 2.788200 3.012487 2.928618 2.997694 2.952986 3.035930 3.119922 3.043987 3.147464 4.935095 5.516581 57.408023 57.410563 57.419188 57.419603 57.410028 57.411681 57.405029 57.408516 57.407105 57.388432 57.399611 57.398351 57.394424 57.393780 57.395022 57.385192 57.391227 57.380110 57.381357 57.385321 57.398760 57.384094 105.847307 105.839273 1.001239020477D+03 PT7671.300S 2017-10-24T13:22:19.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13230 0.85931 0.93967 0.92764 0.99247 1.20013 1.25492 0.16578 0.37548 0.42311 1.13229 0.85948 0.94045 0.91540 1.19888 1.07047 1.19301 0.40763 0.34999 0.39454 1.17431 0.81402 0.72046 0.59226 0.86839 0.84870 0.90377 0.00447 0.00455 0.12943 1.17448 0.81370 0.74638 0.52884 0.80023 0.84727 0.86732 0.01454 0.01658 -0.09496 1.17425 0.81406 0.71776 0.68025 0.88207 0.89933 0.89145 0.10919 0.19662 0.16049 1.17450 0.81391 0.74816 0.45543 0.90335 0.72628 0.87233 0.00359 -0.04444 -0.02600 1.17428 0.81408 0.72241 0.64520 0.85841 0.93348 0.87756 0.06973 0.23319 0.14523 1.17422 0.81407 0.71907 0.68885 0.87365 0.89920 0.92044 0.13587 0.20254 0.23371 1.17431 0.81399 0.72261 0.60137 0.86767 0.86713 0.89403 0.02801 0.02708 0.11784 1.17427 0.81405 0.71859 0.68587 0.90910 0.88304 0.87670 0.13468 0.12112 0.18641 1.17427 0.81415 0.72002 0.66312 0.88606 0.86796 0.91085 0.19513 0.07516 0.17876 1.17438 0.81384 0.75277 0.51223 0.91326 0.78582 0.91911 0.06175 0.20657 0.22225 1.17417 0.81420 0.72322 0.71834 0.93641 0.93647 0.86989 0.24911 0.25224 0.14955 1.17436 0.81410 0.72523 0.55581 0.85648 0.85397 0.89457 0.01142 0.04697 0.12667 1.17439 0.81387 0.75247 0.50580 0.92645 0.76178 0.92128 0.00885 0.26228 0.05894 1.17427 0.81396 0.74924 0.33110 0.92556 0.88873 0.81533 -0.13208 -0.15538 0.20415 1.17420 0.81420 0.72693 0.70297 0.90917 0.93007 0.89383 0.21370 0.23396 0.19641 1.17437 0.81378 0.77117 0.32094 0.80258 0.93531 0.82966 -0.01323 0.04039 0.17936 1.17422 0.81426 0.72479 0.69855 0.91470 0.89503 0.91324 0.19564 0.19106 0.22072 1.17422 0.81427 0.72591 0.68942 0.88751 0.92505 0.90979 0.16916 0.23002 0.22165 1.17435 0.81401 0.75032 0.56105 0.92281 0.93232 0.77785 0.05340 0.20728 0.23984 1.17431 0.81405 0.74888 0.54129 0.91772 0.93108 0.79812 0.03894 0.19993 0.24729 1.17435 0.81415 0.75106 0.51168 0.93566 0.90876 0.78861 0.14958 -0.00511 0.23375 1.17439 0.81413 0.75535 0.51423 0.92930 0.92055 0.77146 0.06785 0.03343 0.23685 0.51025 0.24367 0.51571 0.28101 0.51655 0.27216 0.51483 0.25578 0.51191 0.25734 0.51154 0.25564 0.51242 0.25255 0.51456 0.27084 0.51766 0.29742 0.50774 0.26309 0.51643 0.25037 0.51405 0.28677 0.51654 0.19213 0.51020 0.23979 0.51528 0.26971 0.51255 0.23375 0.51438 0.28266 0.52200 0.22400 0.51656 0.27695 0.51132 0.25123 0.51226 0.25452 0.50062 0.16800 0.51493 0.27971 0.51578 0.27075 0.51427 0.23905 0.51523 0.27143 0.51465 0.26812 0.51838 0.24510 0.52048 0.24275 0.51559 0.22678 0.52041 0.25226 0.51945 0.25137 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 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 H H -0.270812 -0.462135 -0.060361 0.285635 -0.525463 0.372891 -0.473576 -0.661606 -0.114036 -0.503836 -0.485480 -0.361994 -0.823585 -0.059575 -0.186122 0.385121 -0.795433 0.145668 -0.742210 -0.747021 -0.433242 -0.411602 -0.262487 -0.217523 0.246088 0.203287 0.211296 0.229387 0.230751 0.232819 0.235033 0.214602 0.184915 0.229174 0.233196 0.199178 0.291335 0.250011 0.215013 0.253702 0.202954 0.253999 0.206491 0.237447 0.233221 0.331385 0.205353 0.213468 0.246680 0.213336 0.217234 0.236522 0.236771 0.257624 0.227334 0.229178 0.00000 -9.91372 -9.90926 -9.90648 -9.90502 -9.90348 -9.90213 -9.90196 -9.90063 -9.90021 -9.89926 -9.89828 -9.89568 -9.89566 -9.89431 -9.89128 -9.89042 -9.88155 -9.87894 -9.87520 -0.95392 -0.91482 -0.77167 -0.76591 -0.74764 -0.72120 -0.70917 -0.68899 -0.67437 -0.66311 -0.65655 -0.63409 -0.61600 -0.61003 -0.58918 -0.57681 -0.55077 -0.54185 -0.53440 -0.50773 -0.49817 -0.49091 -0.48001 -0.46377 -0.43910 -0.43666 -0.42865 -0.42558 -0.40933 -0.40079 -0.39554 -0.39188 -0.38901 -0.38487 -0.37941 -0.37396 -0.36799 -0.35822 -0.35662 -0.34880 -0.34465 -0.34200 -0.33600 -0.33297 -0.33135 -0.32699 -0.32450 -0.32122 -0.31654 -0.30876 -0.30582 -0.30276 -0.30020 -0.29380 -0.28850 -0.28107 -0.27932 -0.27759 -0.27287 -0.26529 -0.25750 -0.25430 -0.21757 -0.21491 -0.20885 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13238 0.85927 0.94395 0.93621 0.97221 1.18708 1.25617 0.17984 0.37871 0.43436 1.13239 0.85940 0.94600 0.93311 1.23788 1.07002 1.11664 0.44784 0.38598 0.33641 1.17434 0.81403 0.72048 0.59901 0.86142 0.84129 0.90696 0.00309 0.01365 0.13952 1.17453 0.81373 0.74462 0.54191 0.79064 0.83633 0.86321 0.00936 0.03060 -0.09034 1.17428 0.81409 0.71782 0.68622 0.87110 0.89807 0.88838 0.10316 0.20081 0.17063 1.17456 0.81391 0.74581 0.48023 0.89579 0.72200 0.85422 0.01776 -0.01520 -0.01969 1.17430 0.81410 0.72294 0.64652 0.84960 0.93441 0.87663 0.06466 0.18080 0.15339 1.17424 0.81408 0.71894 0.69461 0.86582 0.89505 0.92094 0.12823 0.19813 0.22924 1.17434 0.81401 0.72302 0.61015 0.85940 0.85874 0.89648 0.02677 0.03113 0.10783 1.17430 0.81409 0.71882 0.68931 0.90922 0.87086 0.87531 0.11734 0.11977 0.19646 1.17431 0.81416 0.72003 0.67308 0.88158 0.85466 0.91121 0.20612 0.07362 0.16110 1.17441 0.81387 0.75326 0.51417 0.90470 0.77508 0.92050 0.05167 0.23014 0.18850 1.17419 0.81422 0.72181 0.72730 0.93283 0.93235 0.86274 0.24984 0.24602 0.15054 1.17438 0.81411 0.72467 0.56442 0.84951 0.84723 0.89666 0.01073 0.04949 0.13384 1.17443 0.81393 0.75256 0.51369 0.91375 0.75347 0.91931 0.01643 0.25848 0.08532 1.17432 0.81399 0.74830 0.36394 0.91550 0.88343 0.80578 -0.12612 -0.16576 0.21481 1.17422 0.81423 0.72563 0.70911 0.90293 0.92482 0.89217 0.20860 0.22617 0.19191 1.17442 0.81382 0.76860 0.35594 0.79274 0.92641 0.82109 -0.01965 0.03639 0.18776 1.17426 0.81428 0.72354 0.70583 0.91130 0.88589 0.90645 0.20171 0.18305 0.21557 1.17426 0.81430 0.72435 0.69912 0.87877 0.91997 0.90396 0.16547 0.22853 0.22171 1.17438 0.81404 0.74985 0.57176 0.91416 0.92816 0.77189 0.04392 0.20125 0.24694 1.17434 0.81407 0.74852 0.55258 0.90958 0.92812 0.79219 0.03231 0.19237 0.25303 1.17438 0.81417 0.75093 0.52506 0.93053 0.90240 0.78067 0.14164 -0.00148 0.24122 1.17442 0.81415 0.75505 0.52701 0.92257 0.91505 0.76521 0.07137 0.03116 0.24141 0.51475 0.24179 0.51599 0.28804 0.51481 0.26271 0.51679 0.26178 0.51280 0.27082 0.51176 0.25567 0.51179 0.25672 0.51653 0.27975 0.51672 0.29971 0.51002 0.27209 0.51613 0.25466 0.51341 0.29480 0.51481 0.22611 0.50872 0.24649 0.51090 0.27785 0.51067 0.23611 0.51641 0.28416 0.51792 0.23447 0.51124 0.28268 0.50892 0.25669 0.50988 0.26205 0.49163 0.17556 0.50981 0.28943 0.51133 0.27958 0.51078 0.24700 0.51030 0.28193 0.51067 0.27534 0.51450 0.25237 0.51668 0.25323 0.51226 0.23781 0.51621 0.25920 0.51611 0.25732 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 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 H H -0.280169 -0.465663 -0.073792 0.285413 -0.524576 0.330609 -0.417341 -0.639261 -0.101876 -0.485471 -0.469865 -0.326297 -0.811864 -0.065055 -0.201365 0.371809 -0.769796 0.142469 -0.721893 -0.730440 -0.416367 -0.397094 -0.259522 -0.217399 0.243464 0.195970 0.222481 0.221424 0.216381 0.232576 0.231492 0.203715 0.183576 0.217886 0.229201 0.191791 0.259080 0.244791 0.211245 0.253217 0.199425 0.247610 0.206083 0.234383 0.228064 0.332815 0.200762 0.209091 0.242215 0.207776 0.213989 0.233124 0.230089 0.249933 0.224585 0.226573 0.00000 -2.89726996e-01 3.62384069e-02 4.86718593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7364 0.0921 1.2371 1.4427 -146.5542 -155.2280 -144.8985 -11.9449 -0.1111 -2.2378 2.3394 -6.3344 3.9950 -11.9449 -0.1111 -2.2378 102.8238 45.0807 7.5756 76.1586 30.4092 -3.4742 -1.7005 -6.8011 7.3467 -6.9900 -9464.7621 -3513.6166 -688.8049 40.9747 -118.2116 -105.2149 -12.9813 -34.9609 6.2301 -2235.0599 -1841.1828 -640.7796 -25.6081 -35.6981 48.8629 0 -1006.5981749 6.947E-9 3.693E-5 1.7392799,-4.7094835,2.9702036,-8.8807488,-0.082636,-1.6637692 C01 [X(C22H32O2)] -0.289727 0.0362384 0.4867186 @ 0.000046682 0.000003568 -0.000019579 -0.000059424 0.000008912 -0.000058859 -0.000045570 -0.000088716 -0.000054676 0.000036225 -0.000013276 0.000032135 -0.000038031 0.000036200 -0.000012740 -0.000030757 -0.000041879 0.000044904 0.000075403 0.000137211 -0.000134484 0.000041489 -0.000019592 -0.000023668 0.000076653 0.000023733 0.000066136 0.000041304 0.000007239 0.000053395 -0.000104061 -0.000019476 -0.000014714 -0.000031419 0.000111178 0.000004729 0.000005993 0.000057973 0.000070341 0.000061247 0.000053882 0.000012767 -0.000071372 -0.000042422 -0.000045180 0.000095274 -0.000064522 -0.000008067 -0.000026174 0.000032138 0.000009573 -0.000057340 0.000071193 -0.000016627 0.000022133 0.000011413 0.000028848 -0.000042029 -0.000022430 0.000011738 -0.000057097 0.000035962 -0.000025298 0.000024388 -0.000097035 0.000016266 -0.000010717 -0.000000677 -0.000005644 -0.000043916 -0.000023970 -0.000006279 -0.000025337 -0.000009102 0.000017968 -0.000008721 0.000016099 0.000031583 0.000014445 -0.000019725 0.000017883 0.000049383 -0.000028203 0.000034579 -0.000017658 -0.000013403 -0.000027520 0.000008173 0.000008720 -0.000005861 -0.000026409 -0.000001126 -0.000011520 0.000005467 -0.000000430 -0.000027126 -0.000003895 -0.000026826 -0.000025757 -0.000045706 -0.000000174 -0.000013542 0.000024391 0.000016570 -0.000003173 0.000033798 0.000011675 0.000004093 0.000028922 -0.000027780 -0.000011972 -0.000027037 -0.000022442 -0.000030949 -0.000008796 -0.000026740 0.000012972 -0.000039412 -0.000020518 -0.000021837 0.000010497 -0.000005724 0.000021847 0.000074281 -0.000016533 0.000012469 0.000012458 -0.000007529 0.000044210 0.000010907 -0.000002897 0.000016419 -0.000009079 0.000023529 -0.000003984 0.000022289 0.000029688 0.000046846 0.000011582 0.000008493 0.000007695 -0.000004923 -0.000013975 0.000003838 -0.000008752 -0.000011289 -0.000011826 0.000013323 0.000011505 0.000003632 0.000022422 0.000003858 0.000016615 0.000019021 0.000002741 0.000002145 -0.000017739 -0.000011171 -0.000009667 0.000000795 -0.000000261 -0.000004611 -0.000018117 -0.000010146 -0.000009720 -0.000009461 -0.000013492 -0.000000747 296.2341999999998 AuxInfo=1/0/N:19,20,17,13,23,24,21,22,11,15,5,10,7,12,8,14,9,16,3,18,6,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,14.3,18.3,20.3/rA:56OOCCCCCCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s5s6;s3;;s6;s9s10;s4;s4;s9;s9s12;s8;s6;s1s16;s14;s14;s16;s18;s21;s22s23;s3;s5;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000189473 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:19,20,17,13,23,24,21,22,11,15,5,10,7,12,8,14,9,16,3,18,6,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,14.3,18.3,20.3/rA:56OOCCCCCCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s5s6;s3;;s6;s9s10;s4;s4;s9;s9s12;s8;s6;s1s16;s14;s14;s16;s18;s21;s22s23;s3;s5;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7150.inp" -scrdir="/scratch/" chk=000189473-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 000189473 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 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 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000054 0.026625 0.006254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.383356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.5464207126 304 704 304 90 90 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 C22H32O2 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 0 296.2341999999998 AuxInfo=1/0/N:19,20,17,13,23,24,21,22,11,15,5,10,7,12,8,14,9,16,3,18,6,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,10.3,14.3,18.3,20.3/rA:56OOCCCCCCCCCC3CCC3C3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2;s5s6;s3;;s6;s9s10;s4;s4;s9;s9s12;s8;s6;s1s16;s14;s14;s16;s18;s21;s22s23;s3;s5;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3780203 0.1359944 0.1072031 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= 21736 NPrTT= 108480 LenC2= 18846 LenP2D= 58170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.07430291294 -1006.23610891017 -0.161805997229 -1006.56896755994 -0.332858649771 -1006.57715197550 -0.008184415561 -1006.59579670143 -0.018644725930 -1006.59761951208 -0.001822810651 -1006.59770709210 -0.000087580022 -1006.59771656992 -0.000009477820 -1006.59812029278 -0.000403722857 -1006.59813002202 -0.000009729237 -1006.59812712996 0.000002892063 -1006.59813078707 -0.000003657110 -1006.59813085583 -0.000000068762 -1006.59813085668 -0.000000000850 -1006.59813085692 -0.000000000245 -1006.59813085681 0.000000000108 -1006.59813085691 -0.000000000092 -1006.59813086 17 1.001239250518e+03 -6.667269917971e+03 2.495886115883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 402653184 MDV= 402462475 LenX= 402462475 LenY= 402369618 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= 402652316 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= 750000000 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= 1.93D-14 1.00D-09 XBig12= 4.16D+02 9.21D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 8.64D+01 2.16D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.86D-01 4.59D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 5.39D-05 5.06D-04. 80 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.31D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.09D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.98D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 758 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.054 -3.173 236.848 -7.813 -7.168 168.663 491.801 -12.312 416.595 -28.648 -25.801 312.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13144.300S 2017-10-24T14:17:23.000+02:00 -18.77742 -18.74825 -9.96946 -9.95475 -9.95315 -9.91371 -9.90926 -9.90648 -9.90501 -9.90348 -9.90213 -9.90196 -9.90063 -9.90022 -9.89926 -9.89828 -9.89568 -9.89566 -9.89431 -9.89129 -9.89041 -9.88155 -9.87894 -9.87520 -0.95391 -0.91482 -0.77167 -0.76591 -0.74764 -0.72120 -0.70917 -0.68899 -0.67437 -0.66311 -0.65655 -0.63409 -0.61600 -0.61003 -0.58918 -0.57681 -0.55077 -0.54185 -0.53440 -0.50773 -0.49817 -0.49091 -0.48001 -0.46377 -0.43910 -0.43666 -0.42865 -0.42558 -0.40933 -0.40079 -0.39554 -0.39188 -0.38901 -0.38487 -0.37940 -0.37396 -0.36799 -0.35822 -0.35662 -0.34880 -0.34465 -0.34200 -0.33600 -0.33297 -0.33135 -0.32699 -0.32450 -0.32122 -0.31654 -0.30876 -0.30582 -0.30276 -0.30020 -0.29380 -0.28850 -0.28107 -0.27932 -0.27759 -0.27287 -0.26529 -0.25750 -0.25430 -0.21757 -0.21491 -0.20885 -0.18453 -0.03386 -0.03151 -0.01933 0.04081 0.05781 0.06921 0.07178 0.08283 0.08916 0.09237 0.09783 0.10007 0.10703 0.11166 0.11352 0.11411 0.11817 0.12357 0.12714 0.12838 0.13410 0.13694 0.13915 0.14297 0.14969 0.15155 0.15269 0.15503 0.15889 0.16147 0.16305 0.16440 0.16720 0.17266 0.17650 0.18175 0.18373 0.18670 0.18879 0.19083 0.19704 0.20367 0.20476 0.21196 0.21244 0.21550 0.22653 0.23022 0.23542 0.23820 0.24672 0.24789 0.25259 0.25679 0.25846 0.26257 0.27437 0.27811 0.28473 0.28956 0.29158 0.29381 0.29890 0.30814 0.31407 0.32142 0.33509 0.33669 0.34083 0.34717 0.35130 0.35292 0.35575 0.35975 0.36216 0.37029 0.37047 0.37520 0.37643 0.38387 0.39323 0.39909 0.40205 0.40626 0.41054 0.41250 0.41904 0.42031 0.43123 0.43676 0.44178 0.44655 0.44977 0.45252 0.45856 0.46772 0.47706 0.47951 0.49056 0.49662 0.50820 0.51206 0.51402 0.52460 0.52756 0.53627 0.54438 0.55418 0.56010 0.57089 0.58918 0.60035 0.60328 0.61481 0.62405 0.62967 0.63415 0.64232 0.66332 0.66808 0.68445 0.69680 0.71181 0.72113 0.74516 0.75735 0.76691 0.79294 0.80951 0.83949 0.85647 0.86544 0.87303 0.89748 0.90097 0.91831 0.92155 0.92811 0.93614 0.94542 0.96151 0.96372 0.98026 0.98714 0.99200 0.99299 1.01768 1.02934 1.03635 1.03866 1.05278 1.05398 1.06627 1.08094 1.09616 1.10464 1.11319 1.12085 1.12488 1.13520 1.14563 1.14785 1.15161 1.16335 1.16874 1.17603 1.17993 1.19262 1.20363 1.21414 1.23470 1.24243 1.25031 1.27473 1.29094 1.29629 1.31822 1.32252 1.33406 1.35308 1.39459 1.41888 1.44187 1.46819 1.49152 1.53859 1.55193 1.58638 1.74053 1.86483 22.33904 22.45372 22.50238 22.51886 22.55059 22.58173 22.58569 22.61619 22.63289 22.64591 22.65234 22.65478 22.66021 22.67209 22.67920 22.69206 22.69857 22.70566 22.70914 22.72237 22.76772 22.79035 41.54437 41.61341 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 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 H H -0.280191 -0.465677 -0.073788 0.285412 -0.524558 0.330630 -0.417310 -0.639259 -0.101613 -0.485346 -0.470018 -0.326335 -0.811853 -0.065033 -0.201429 0.371871 -0.769804 0.142444 -0.721900 -0.730443 -0.416384 -0.397072 -0.259527 -0.217411 0.243456 0.195958 0.222471 0.221399 0.216379 0.232573 0.231484 0.203640 0.183547 0.217868 0.229194 0.191798 0.259092 0.244796 0.211250 0.253214 0.199399 0.247642 0.206080 0.234380 0.228066 0.332808 0.200755 0.209086 0.242213 0.207760 0.213991 0.233114 0.230088 0.249927 0.224587 0.226578 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.280191 -0.132869 0.169668 0.285412 -0.106129 0.330630 0.020469 -0.175202 0.102027 -0.083931 -0.049026 -0.067242 -0.102593 0.134366 0.046213 0.371871 -0.101277 0.142444 -0.069845 -0.075578 -0.186296 -0.147146 -0.034940 0.009167 0.00000 -2.85580896e-01 2.46350869e-02 4.89847908e-01 3.25054407e+02 -3.17324583e+00 2.36848264e+02 -7.81274634e+00 -7.16764120e+00 1.68662761e+02 -17.0378 -7.6854 0.0003 0.0005 0.0008 3.2363 39.2940 45.3891 51.1020 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 39.1423 45.3068 51.0208 70.8159 80.9493 97.9293 115.3745 131.5688 176.6920 197.3426 201.1135 210.7996 215.6190 221.9302 230.1231 237.6252 241.3087 259.5197 269.2536 271.3216 294.5894 298.8105 305.5714 316.6299 322.7841 352.6243 364.1816 378.9658 395.3636 414.5359 427.2489 440.4854 444.9550 446.3193 489.6808 504.2240 516.1030 530.2393 540.1684 545.8720 570.6148 602.3699 650.4246 694.7584 705.1565 714.6097 744.2420 758.6837 777.0200 796.4772 813.4761 844.1699 851.8148 854.5699 873.4356 885.1866 897.8759 909.9721 916.0770 923.8311 935.1676 941.5134 951.5282 954.9391 971.0593 974.9039 999.9949 1007.2495 1023.2931 1029.2196 1043.4142 1053.3427 1056.6738 1078.0611 1093.8694 1097.5782 1100.2498 1113.4265 1126.4762 1131.4428 1149.7921 1163.9955 1169.4424 1170.2430 1176.3625 1188.3603 1197.1533 1209.2913 1220.4723 1228.5776 1245.0359 1260.3376 1264.6186 1271.5077 1283.4213 1290.8229 1298.3274 1300.8711 1306.2965 1313.4908 1320.2472 1330.5480 1337.7493 1347.0804 1352.4396 1359.8893 1370.2866 1377.6845 1383.7914 1389.4032 1390.9232 1394.6103 1438.9205 1450.2296 1452.1323 1457.6726 1461.9825 1466.4189 1470.8611 1471.7824 1473.0311 1475.2384 1478.4996 1483.2007 1483.3870 1488.6824 1492.9341 1584.8177 1615.9663 1679.0442 2939.9070 2954.5222 2955.3419 2962.7402 2969.1844 2969.4015 2972.7197 2976.1717 2980.7200 2988.7436 2993.1202 2996.9989 3017.3976 3019.7566 3024.0843 3037.9430 3058.1616 3065.1372 3072.2200 3075.9932 3078.6213 3083.9318 3086.0759 3088.9805 3089.9263 3093.3674 3100.1843 3112.5575 3132.7674 3153.1412 3167.8107 3546.9121 3.1445 4.3798 3.3812 3.1485 4.1201 3.4530 3.6112 3.3631 4.4753 2.8436 2.3428 1.1743 1.6185 1.5641 1.2818 1.8951 2.7267 2.1061 2.2206 2.2682 1.8103 1.8927 1.4514 2.1012 2.9471 3.0689 2.4987 2.8649 2.6854 3.0213 2.4604 2.7373 2.8117 2.9606 2.7399 2.8622 3.4838 3.7633 3.4636 3.5272 3.4222 4.6819 3.6606 2.4569 3.6113 3.1648 3.0383 1.3466 2.0096 2.4394 2.8893 2.8051 2.0498 1.5178 2.9404 2.0510 2.2549 1.9170 1.1779 1.9031 1.6894 1.5511 1.7674 1.4828 2.0731 1.3077 1.1239 1.8850 2.4332 2.2580 2.3706 1.8397 2.5611 2.5412 2.3563 2.3340 2.0559 2.0167 1.9684 2.1449 1.8343 1.1086 1.5318 1.3575 1.7713 2.4350 1.7539 1.3970 2.1206 1.4569 1.4917 1.6635 1.4733 1.5566 1.4047 1.3152 1.3869 1.3086 1.3794 1.4098 1.4991 1.3821 1.4318 1.4232 1.4121 1.3286 1.4456 1.2149 7.1981 1.2392 1.3321 1.2091 2.2764 1.0778 1.1690 1.0730 1.0843 1.0531 1.0613 1.0955 1.0658 1.7104 1.1609 1.0546 1.0956 1.0828 1.0480 6.7432 6.9454 6.9355 1.0806 1.0746 1.0660 1.0744 1.0641 1.0369 1.0376 1.0625 1.0743 1.0405 1.0649 1.0362 1.0973 1.0979 1.0955 1.0969 1.0985 1.0979 1.0949 1.0925 1.0988 1.0987 1.0885 1.0991 1.0962 1.0996 1.1000 1.0881 1.0878 1.0938 1.0996 1.0656 0.0028 0.0053 0.0052 0.0093 0.0159 0.0195 0.0283 0.0343 0.0823 0.0652 0.0558 0.0307 0.0443 0.0454 0.0400 0.0630 0.0935 0.0836 0.0949 0.0984 0.0926 0.0996 0.0798 0.1241 0.1809 0.2248 0.1953 0.2424 0.2473 0.3059 0.2646 0.3129 0.3280 0.3475 0.3871 0.4287 0.5467 0.6234 0.5954 0.6192 0.6565 1.0009 0.9124 0.6987 1.0580 0.9522 0.9915 0.4567 0.7149 0.9118 1.1265 1.1778 0.8763 0.6531 1.3217 0.9469 1.0711 0.9353 0.5824 0.9569 0.8705 0.8101 0.9428 0.7967 1.1518 0.7323 0.6622 1.1268 1.5011 1.4093 1.5206 1.2026 1.6849 1.7401 1.6612 1.6566 1.4664 1.4731 1.4717 1.6178 1.4288 0.8849 1.2343 1.0953 1.4442 2.0260 1.4810 1.2037 1.8611 1.2957 1.3624 1.5568 1.3883 1.4827 1.3633 1.2912 1.3774 1.3047 1.3869 1.4331 1.5396 1.4416 1.5097 1.5216 1.5218 1.4476 1.5992 1.3586 8.1210 1.4095 1.5184 1.3855 2.7769 1.3356 1.4524 1.3433 1.3655 1.3343 1.3528 1.3982 1.3625 2.1932 1.4952 1.3669 1.4205 1.4138 1.3763 9.9787 10.6860 11.5200 5.5030 5.5267 5.4856 5.5563 5.5270 5.3868 5.4024 5.5448 5.6236 5.4761 5.6209 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