Gaussian 09 GINC-KIMIK2024 CBGUSER 000285668 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:18,15,16,11,17,20,12,13,14,10,7,9,19,6,8,5,4,3,1,2/CRV:13.3,17.4,18.1,20.1/rA:44OO1O1N4NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s6;s1s6;s5s7;s5s8;s7;s8;s4;s4;s11s13;s12s14;s9;s17;s3s5;s18s19;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26134.inp" -scrdir="/scratch/" chk=000285668.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285668 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 8 42 4 19 6 13 14 9 10 19 7 8 21 9 11 22 10 12 17 23 24 25 15 26 27 16 28 29 15 30 31 16 32 33 34 35 36 37 18 38 39 20 40 41 20 43 44 1.4108 1.0382 1.3176 1.2241 1.5448 1.5385 1.5427 1.4897 1.4841 1.4014 1.5419 1.5619 1.1145 1.5586 1.5395 1.1257 1.5463 1.5488 1.5443 1.1243 1.1262 1.1103 1.5315 1.1059 1.1075 1.5286 1.1103 1.1029 1.5298 1.1123 1.106 1.5311 1.1056 1.1116 1.1159 1.1052 1.1056 1.1164 1.5286 1.1101 1.1064 1.5251 1.107 1.1081 1.5131 1.1115 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 2 6 6 13 9 9 10 4 4 4 7 7 8 6 6 6 9 9 11 1 1 1 6 6 10 5 5 5 7 7 17 5 5 5 8 8 24 7 7 7 15 15 26 8 8 8 16 16 28 4 4 4 15 15 30 4 4 4 16 16 32 11 11 11 13 13 34 12 12 12 14 14 36 9 9 9 18 18 38 17 17 17 20 20 40 3 3 5 18 18 18 19 19 43 1 4 4 4 4 4 4 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 18 18 18 19 19 19 20 20 20 20 20 20 42 6 13 14 13 14 14 10 19 19 7 8 21 8 21 21 9 11 22 11 22 22 6 10 12 10 12 12 7 17 23 17 23 23 8 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 18 38 39 38 39 39 20 40 41 40 41 41 5 20 20 19 43 44 43 44 44 110.1713 111.1405 109.6091 109.7022 109.6162 108.4613 108.2551 117.3164 125.5018 117.0407 110.4718 108.6764 108.3663 109.3914 110.2196 109.6879 110.305 110.1027 107.1287 110.9041 108.9034 109.4084 111.3671 106.3033 109.4803 109.6491 109.9854 109.9905 111.39 111.9019 106.3426 109.3147 108.9563 108.8295 113.3678 108.3061 108.975 108.0356 110.7625 107.177 110.4256 110.6647 110.241 110.4672 108.9837 105.9544 110.8791 108.2032 111.0408 109.2529 111.0016 106.3039 109.3914 107.8265 110.0775 109.6417 111.4959 108.3288 109.6036 110.1084 107.8782 111.4928 109.4506 108.2245 111.3279 109.6242 110.7851 108.5121 109.94 106.5079 111.9454 110.6367 109.1153 109.8579 108.7732 106.3335 111.996 110.027 109.2993 109.2301 110.085 106.0289 109.1614 110.4289 110.6264 110.2634 110.3088 106.0244 119.6179 121.2523 119.051 112.6891 111.1257 111.1961 108.04 108.3251 105.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 2 2 2 13 13 13 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 13 13 13 10 10 10 19 19 19 9 9 9 19 19 19 9 9 10 10 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 6 6 6 11 11 11 22 22 22 6 6 6 9 9 9 22 22 22 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 10 10 10 5 5 5 7 7 7 23 23 23 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 9 9 9 38 38 38 39 39 39 17 17 17 40 40 40 41 41 41 3 3 3 5 5 5 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 10 12 7 8 21 7 8 21 7 8 21 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 7 17 23 7 17 23 8 24 25 8 24 25 3 20 3 20 9 11 22 9 11 22 9 11 22 1 10 12 1 10 12 1 10 12 5 17 23 5 17 23 5 17 23 15 26 27 15 26 27 15 26 27 5 24 25 5 24 25 5 24 25 16 28 29 16 28 29 16 28 29 18 38 39 18 38 39 18 38 39 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 20 40 41 20 40 41 20 40 41 19 43 44 19 43 44 19 43 44 18 43 44 18 43 44 39.1806 158.5629 -82.6684 -62.1913 57.828 176.9673 59.1276 179.1469 -61.7139 177.1342 -62.8465 56.2928 63.0766 -56.1008 -174.0858 -59.1605 -178.3378 63.6772 -177.2955 63.5272 -54.4578 -59.8137 177.1911 59.2842 61.7479 -61.2472 -179.1542 -179.3832 57.6217 -60.2853 47.2807 169.9871 -71.3017 -128.2579 -5.5516 113.1596 -46.9258 -166.8064 76.9175 128.9972 9.1165 -107.1596 179.6714 -3.5159 4.1218 -179.0656 179.8053 -57.4735 61.4131 60.2167 -177.0622 -58.1756 -60.4641 62.2571 -178.8564 -61.8321 -179.2043 59.7237 58.8563 -58.516 -179.588 179.8603 62.4881 -58.5839 -53.3904 -177.57 63.6142 -175.6409 60.1795 -58.6363 63.9092 -60.2704 -179.0862 56.2232 -66.4092 176.7068 178.5914 55.9591 -60.9249 -61.2589 176.1088 59.2248 -69.4523 50.5823 167.6859 51.0457 171.0804 -71.8161 172.1146 -67.8507 49.2528 67.4467 -52.3512 -168.6552 -55.2285 -175.0263 68.6697 -176.0954 64.1067 -52.1973 38.4517 -83.2381 160.7197 162.3305 40.6406 -75.4016 -78.7749 159.5352 43.493 -57.6187 62.453 179.7116 65.1292 -174.7991 -57.5405 -178.8522 -58.7805 58.4781 54.689 177.5824 -65.7655 173.8574 -63.2492 53.4029 -69.2316 53.6618 170.3139 58.9583 -61.7687 -177.8874 177.0071 56.2801 -59.8386 -63.0313 176.2417 60.123 -57.9446 178.7216 62.7089 64.2277 -59.1061 -175.1189 -176.0687 60.5975 -55.4153 -62.5776 176.0442 58.9826 59.5685 -61.8097 -178.8713 175.6037 54.2256 -62.836 52.4685 -68.9564 174.3147 173.9472 52.5222 -64.2067 -69.284 169.2911 52.5622 156.1063 -80.7316 32.6503 -20.6524 102.5097 -144.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 13153 LenP2D= 42923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.25D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00476 0.00529 0.00558 0.00592 0.00606 0.00652 0.00741 0.01046 0.01225 0.01688 0.01706 0.02056 0.02361 0.02499 0.02751 0.02875 0.03209 0.03539 0.03846 0.03929 0.04051 0.04180 0.04248 0.04284 0.04425 0.04510 0.04581 0.04786 0.04839 0.04858 0.04876 0.04969 0.05031 0.05143 0.05257 0.05392 0.05521 0.05600 0.05725 0.05952 0.06062 0.06745 0.06983 0.07263 0.07422 0.07699 0.07758 0.07819 0.07997 0.07999 0.08041 0.08082 0.08088 0.08164 0.08281 0.08446 0.08817 0.09038 0.09428 0.09577 0.10198 0.10728 0.11547 0.11783 0.11968 0.12723 0.13612 0.15139 0.16260 0.16785 0.17106 0.18303 0.18636 0.18874 0.19602 0.20796 0.22323 0.22851 0.24840 0.25152 0.25708 0.25946 0.26405 0.27023 0.27316 0.27698 0.27993 0.28348 0.28483 0.28623 0.28707 0.28999 0.29320 0.30418 0.30973 0.31060 0.31130 0.31448 0.31893 0.32000 0.32234 0.32375 0.32438 0.32464 0.32498 0.32553 0.32586 0.32673 0.32807 0.32860 0.32919 0.32975 0.33007 0.33032 0.33050 0.33071 0.33114 0.33152 0.33256 0.33647 0.37900 0.42151 0.45323 0.54524 0.88468 RFO step: Lambda=-7.20818159D-07. 1 2 3 0.00134143 0.00000114 0.00000000 0.00000095 0.00000054 0.00000054 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 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 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 2.75642 1.96303 2.74108 2.40230 2.94139 2.89192 2.90632 2.81497 2.78715 2.63888 2.91461 2.94262 2.10006 2.95432 2.92433 2.09013 2.91255 2.93361 2.92039 2.11416 2.08362 2.10259 2.91662 2.10195 2.08692 2.91511 2.08718 2.09881 2.89128 2.08323 2.09446 2.89587 2.09496 2.08297 2.08674 2.09032 2.08946 2.08611 2.90706 2.09512 2.08723 2.90760 2.08973 2.09429 2.88906 2.09432 2.08462 1.82243 1.92735 1.89126 1.90850 1.92230 1.91189 1.90222 2.02252 2.20584 2.04905 1.93716 1.90590 1.84643 1.93948 1.92000 1.91252 1.90145 1.93649 1.87484 1.95480 1.87984 1.91384 1.91064 1.89090 1.92660 1.89142 1.92520 1.91839 1.92945 1.96262 1.87166 1.93454 1.87496 1.88686 1.97369 1.86506 1.91676 1.90333 1.91032 1.89263 1.93881 1.91448 1.92107 1.91940 1.90301 1.86563 1.92626 1.88530 1.92567 1.92045 1.92438 1.88087 1.92319 1.83975 1.88404 1.94641 1.95037 1.91589 1.93515 1.87969 1.83694 1.94684 1.94574 1.91527 1.94381 1.92176 1.93200 1.88019 1.89657 1.88782 1.94224 1.93501 1.91587 1.89245 1.89751 1.87920 1.95286 1.90844 1.89529 1.90275 1.93066 1.87201 1.89624 1.92680 1.92267 1.92920 1.92069 1.86840 2.12324 2.10528 2.05461 1.97135 1.92040 1.96214 1.88426 1.85821 1.86224 0.61117 2.67055 -1.51125 -1.08358 1.06046 3.11745 1.00464 -3.13450 -1.07752 3.09667 -1.04248 1.01451 1.08439 -1.01787 -3.06456 -1.02560 -3.12786 1.10863 -3.12347 1.05745 -0.98924 -1.08255 3.06619 1.02369 1.03183 -1.10262 3.13806 3.13611 1.00166 -1.04084 0.91447 3.08691 -1.12444 -2.34611 -0.17366 1.89817 -0.91410 -3.00844 1.22530 2.33534 0.24100 -1.80844 -3.07244 0.05812 -0.05144 3.07913 -3.11963 -0.95979 1.13188 1.03903 -3.08431 -0.99264 -1.08214 1.07771 -3.11381 -1.09439 3.12974 1.02887 1.04826 -1.01080 -3.11166 -3.10938 1.11474 -0.98612 -0.95496 3.13982 1.08191 -3.10390 0.99088 -1.06703 1.07351 -1.11490 3.11037 0.94142 -1.18425 3.05090 3.07043 0.94477 -1.10327 -1.12682 3.03070 0.98267 -1.14958 0.92272 2.99061 0.92201 2.99431 -1.22097 3.02711 -1.18377 0.88412 1.12129 -0.97891 -3.03078 -0.99249 -3.09269 1.13863 -3.07707 1.10591 -0.94596 0.68080 -1.42902 2.81678 2.85044 0.74062 -1.29676 -1.38209 2.79127 0.75389 -0.97419 1.11037 -3.08626 1.14860 -3.05002 -0.96347 -3.09428 -1.00972 1.07684 0.97421 3.08204 -1.12715 3.05318 -1.12218 0.95183 -1.15767 0.95016 3.02416 1.01859 -1.09052 -3.13193 3.05543 0.94632 -1.09510 -1.07602 3.09806 1.05664 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-0.00023 -0.00007 -0.00022 0.00022 -0.00009 0.00003 0.00014 0.00029 -0.00032 -0.00039 0.00009 0.00003 0.00029 -0.00034 -0.00043 -0.00047 0.00039 0.00039 0.00038 -0.00029 -0.00029 -0.00007 0.00015 0.00023 0.00025 -0.00013 0.00000 0.00016 0.00005 -0.00014 0.00005 -0.00014 0.00008 0.00023 -0.00018 -0.00004 0.00006 -0.00008 -0.00013 0.00003 0.00020 -0.00024 0.00023 0.00011 0.00014 -0.00018 -0.00021 0.00001 0.00011 -0.00019 0.00022 -0.00006 0.00026 -0.00012 0.00008 -0.00057 0.00008 0.00025 -0.00097 -0.00133 -0.00093 0.00036 -0.00040 -0.00012 0.00024 -0.00052 -0.00024 0.00010 -0.00066 -0.00038 -0.00076 -0.00079 -0.00079 -0.00070 -0.00073 -0.00073 -0.00052 -0.00055 -0.00055 0.00075 0.00094 0.00083 0.00091 0.00110 0.00098 0.00068 0.00087 0.00076 -0.00059 -0.00025 -0.00048 -0.00147 -0.00113 -0.00136 0.00043 0.00011 0.00019 0.00120 0.00088 0.00096 0.00264 -0.00016 0.00178 -0.00102 0.00040 0.00024 -0.00005 0.00095 0.00080 0.00051 0.00091 0.00075 0.00046 -0.00061 -0.00065 -0.00015 -0.00099 -0.00104 -0.00053 -0.00092 -0.00096 -0.00046 -0.00020 -0.00014 -0.00008 -0.00002 0.00004 0.00010 -0.00015 -0.00008 -0.00002 -0.00024 0.00006 -0.00011 -0.00045 -0.00015 -0.00032 0.00004 0.00034 0.00017 0.00091 0.00105 0.00068 0.00045 0.00059 0.00022 -0.00002 0.00011 -0.00025 0.00018 0.00009 0.00014 0.00037 0.00029 0.00034 0.00094 0.00085 0.00090 0.00132 0.00121 0.00098 0.00147 0.00136 0.00114 0.00137 0.00125 0.00103 -0.00042 -0.00044 -0.00027 -0.00080 -0.00082 -0.00065 -0.00067 -0.00068 -0.00052 -0.00007 -0.00034 -0.00008 -0.00022 -0.00050 -0.00023 0.00021 -0.00006 0.00021 0.00082 0.00086 0.00084 0.00031 0.00035 0.00033 0.00138 0.00142 0.00140 -0.00036 -0.00024 -0.00019 -0.00082 -0.00071 -0.00066 -0.00023 -0.00012 -0.00007 -0.00039 -0.00030 -0.00041 -0.00047 -0.00037 -0.00049 -0.00020 -0.00011 -0.00023 -0.00095 -0.00031 -0.00060 -0.00083 -0.00020 -0.00048 -0.00081 -0.00018 -0.00047 -0.00153 -0.00191 -0.00185 0.00124 0.00086 0.00092 2.75609 1.96263 2.74160 2.40256 2.94123 2.89221 2.90680 2.81482 2.78705 2.63938 2.91467 2.94282 2.10000 2.95410 2.92464 2.08994 2.91250 2.93424 2.92055 2.11409 2.08358 2.10251 2.91671 2.10204 2.08688 2.91507 2.08718 2.09879 2.89108 2.08313 2.09445 2.89571 2.09492 2.08290 2.08674 2.09031 2.08949 2.08608 2.90703 2.09513 2.08718 2.90766 2.08971 2.09431 2.88917 2.09433 2.08457 1.82233 1.92740 1.89122 1.90872 1.92215 1.91182 1.90222 2.02265 2.20597 2.04871 1.93725 1.90571 1.84669 1.93893 1.92024 1.91272 1.90134 1.93642 1.87472 1.95477 1.88033 1.91370 1.91021 1.89128 1.92727 1.89114 1.92506 1.91819 1.92952 1.96231 1.87184 1.93493 1.87475 1.88673 1.97370 1.86502 1.91717 1.90360 1.90990 1.89240 1.93874 1.91426 1.92129 1.91931 1.90304 1.86577 1.92654 1.88498 1.92528 1.92054 1.92441 1.88116 1.92285 1.83932 1.88357 1.94679 1.95076 1.91628 1.93486 1.87939 1.83687 1.94699 1.94597 1.91552 1.94368 1.92176 1.93216 1.88024 1.89644 1.88788 1.94210 1.93509 1.91610 1.89227 1.89747 1.87927 1.95278 1.90831 1.89532 1.90295 1.93042 1.87224 1.89635 1.92695 1.92249 1.92899 1.92070 1.86851 2.12305 2.10550 2.05455 1.97161 1.92028 1.96222 1.88369 1.85829 1.86249 0.61020 2.66922 -1.51218 -1.08321 1.06006 3.11732 1.00489 -3.13502 -1.07776 3.09677 -1.04314 1.01412 1.08363 -1.01866 -3.06535 -1.02630 -3.12859 1.10790 -3.12399 1.05690 -0.98979 -1.08180 3.06713 1.02452 1.03273 -1.10153 3.13905 3.13678 1.00252 -1.04009 0.91388 3.08666 -1.12491 -2.34758 -0.17480 1.89681 -0.91367 -3.00833 1.22550 2.33654 0.24188 -1.80748 -3.06980 0.05796 -0.04966 3.07811 -3.11924 -0.95954 1.13183 1.03999 -3.08351 -0.99213 -1.08123 1.07846 -3.11334 -1.09499 3.12908 1.02873 1.04728 -1.01183 -3.11219 -3.11030 1.11378 -0.98658 -0.95517 3.13968 1.08183 -3.10392 0.99092 -1.06693 1.07336 -1.11498 3.11035 0.94118 -1.18418 3.05079 3.06998 0.94462 -1.10359 -1.12678 3.03105 0.98284 -1.14867 0.92376 2.99130 0.92246 2.99490 -1.22075 3.02709 -1.18366 0.88387 1.12147 -0.97882 -3.03064 -0.99212 -3.09240 1.13897 -3.07613 1.10676 -0.94505 0.68212 -1.42781 2.81777 2.85191 0.74198 -1.29563 -1.38073 2.79253 0.75492 -0.97462 1.10993 -3.08653 1.14779 -3.05084 -0.96412 -3.09495 -1.01040 1.07632 0.97413 3.08169 -1.12722 3.05295 -1.12267 0.95160 -1.15746 0.95010 3.02437 1.01940 -1.08966 -3.13110 3.05574 0.94667 -1.09477 -1.07464 3.09948 1.05804 -1.00110 -3.13364 1.11121 1.09327 -1.03926 -3.07760 -3.04145 1.10920 -0.92914 -1.07281 3.09230 1.03233 1.04023 -1.07785 -3.13782 3.09491 0.97683 -1.08314 0.94295 -1.16332 3.04667 3.05978 0.95350 -1.11969 -1.16328 3.01362 0.94043 2.67756 -1.47864 0.51554 -0.45035 1.67664 -2.61237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000033 0.007546 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119193e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 8 42 4 19 6 13 14 9 10 19 7 8 21 9 11 22 10 12 17 23 24 25 15 26 27 16 28 29 15 30 31 16 32 33 34 35 36 37 18 38 39 20 40 41 20 43 44 1.4586 1.0388 1.4505 1.2712 1.5565 1.5303 1.538 1.4896 1.4749 1.3964 1.5423 1.5572 1.1113 1.5634 1.5475 1.106 1.5413 1.5524 1.5454 1.1188 1.1026 1.1126 1.5434 1.1123 1.1044 1.5426 1.1045 1.1106 1.53 1.1024 1.1083 1.5324 1.1086 1.1023 1.1043 1.1061 1.1057 1.1039 1.5384 1.1087 1.1045 1.5386 1.1058 1.1083 1.5288 1.1083 1.1031 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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 8 2 2 2 6 6 13 9 9 10 4 4 4 7 7 8 6 6 6 9 9 11 1 1 1 6 6 10 5 5 5 7 7 17 5 5 5 8 8 24 7 7 7 15 15 26 8 8 8 16 16 28 4 4 4 15 15 30 4 4 4 16 16 32 11 11 11 13 13 34 12 12 12 14 14 36 9 9 9 18 18 38 17 17 17 20 20 40 3 3 5 18 18 18 19 19 43 1 4 4 4 4 4 4 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 18 18 18 19 19 19 20 20 20 20 20 20 42 6 13 14 13 14 14 10 19 19 7 8 21 8 21 21 9 11 22 11 22 22 6 10 12 10 12 12 7 17 23 17 23 23 8 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 18 38 39 38 39 39 20 40 41 40 41 41 5 20 20 19 43 44 43 44 44 104.4177 110.429 108.3614 109.3488 110.1399 109.5431 108.9889 115.8816 126.3853 117.4021 110.9913 109.1999 105.7929 111.1243 110.0078 109.5791 108.9451 110.9525 107.4204 112.0017 107.707 109.6552 109.4718 108.3408 110.3861 108.3705 110.3059 109.9154 110.5496 112.45 107.2382 110.8409 107.4271 108.1089 113.0839 106.8601 109.8225 109.0526 109.4534 108.4398 111.0858 109.6915 110.0693 109.9733 109.0347 106.8927 110.3663 108.0197 110.3327 110.0334 110.259 107.7657 110.1908 105.41 107.9477 111.5208 111.7479 109.7726 110.876 107.6981 105.2486 111.546 111.4826 109.737 111.3718 110.1088 110.6957 107.727 108.6656 108.1643 111.2822 110.8682 109.7713 108.4295 108.7193 107.6705 111.8905 109.3455 108.5921 109.0194 110.6189 107.2581 108.6463 110.3977 110.1606 110.5349 110.0474 107.0515 121.6526 120.6237 117.7207 112.9502 110.0306 112.4223 107.9603 106.4677 106.6982 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 42 42 42 2 2 2 13 13 13 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 13 13 13 10 10 10 19 19 19 9 9 9 19 19 19 9 9 10 10 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 6 6 6 11 11 11 22 22 22 6 6 6 9 9 9 22 22 22 1 1 1 6 6 6 12 12 12 1 1 1 6 6 6 10 10 10 5 5 5 7 7 7 23 23 23 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 9 9 9 38 38 38 39 39 39 17 17 17 40 40 40 41 41 41 3 3 3 5 5 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 10 12 7 8 21 7 8 21 7 8 21 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 7 17 23 7 17 23 8 24 25 8 24 25 3 20 3 20 9 11 22 9 11 22 9 11 22 1 10 12 1 10 12 1 10 12 5 17 23 5 17 23 5 17 23 15 26 27 15 26 27 15 26 27 5 24 25 5 24 25 5 24 25 16 28 29 16 28 29 16 28 29 18 38 39 18 38 39 18 38 39 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 20 40 41 20 40 41 20 40 41 19 43 44 19 43 44 19 43 44 18 43 44 18 43 35.0175 153.0115 -86.5883 -62.0844 60.76 178.6166 57.5619 -179.5937 -61.7371 177.4259 -59.7297 58.1269 62.1309 -58.3198 -175.5865 -58.7627 -179.2134 63.5199 -178.9617 60.5875 -56.6792 -62.0255 175.6796 58.6529 59.1193 -63.1756 179.7977 179.6857 57.3908 -59.6359 52.3953 176.8671 -64.4256 -134.4221 -9.9502 108.757 -52.3742 -172.371 70.2047 133.8052 13.8083 -103.616 -176.0379 3.3302 -2.9471 176.421 -178.7419 -54.9917 64.852 59.5321 -176.7177 -56.874 -62.002 61.7482 -178.4081 -62.7039 179.3206 58.9502 60.0611 -57.9143 -178.2848 -178.1546 63.8699 -56.5005 -54.7154 179.8984 61.9886 -177.8404 56.7734 -61.1364 61.5073 -63.8789 178.2113 53.9391 -67.8523 174.8038 175.9228 54.1314 -63.2125 -64.562 173.6465 56.3026 -65.8663 52.8677 171.3495 52.8276 171.5615 -69.9566 173.4408 -67.8252 50.6566 64.2452 -56.0875 -173.6507 -56.8654 -177.1981 65.2387 -176.3033 63.364 -54.1993 39.0071 -81.8765 161.3898 163.3182 42.4345 -74.2991 -79.1881 159.9282 43.1946 -55.8172 63.6196 -176.8296 65.8097 -174.7534 -55.2027 -177.2894 -57.8525 61.6983 55.8179 176.5877 -64.5808 174.9342 -64.2959 54.5356 -66.3297 54.4402 173.2717 58.3608 -62.4822 -179.4466 175.0631 54.2201 -62.7443 -61.6515 177.5055 60.5411 -57.3384 -179.5304 63.6786 62.6872 -59.5048 -176.2958 -174.249 63.5591 -53.232 -61.4449 177.1926 59.1718 59.6277 -61.7349 -179.7557 177.3368 55.9742 -62.0466 54.0819 -66.6355 174.5957 175.3603 54.6429 -64.1259 -66.6047 172.678 53.9091 153.5004 -84.6101 29.6443 -25.8745 96.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 256.1720999999999 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6.734893 0.000000 5.490303 6.688086 3.699527 6.417289 2.846587 5.065988 3.914638 5.234818 2.554903 4.284941 4.530153 6.645720 6.790380 7.591846 6.001562 7.715934 1.538352 0.000000 3.785906 5.804389 1.271241 5.661552 1.396437 4.259799 3.732143 3.659151 2.576225 2.453802 5.045080 4.910630 6.579072 6.527010 6.261233 6.170182 2.932255 2.557182 0.000000 4.936894 6.634512 2.435856 6.560304 2.504695 5.203451 4.264884 4.924673 2.996129 3.853225 5.276190 6.297166 7.241319 7.629215 6.613723 7.459422 2.499497 1.538636 1.528826 0.000000 3.420806 3.389975 5.378996 2.144593 3.266103 1.111304 2.187860 2.195350 2.780788 2.778592 2.807242 2.761487 2.728593 2.690832 3.321166 3.278107 4.210033 5.284639 4.656875 5.597092 0.000000 2.541749 2.653742 4.664675 2.798599 2.742764 2.150259 1.106049 2.734182 2.172392 3.263318 2.183916 4.180877 3.384308 4.208742 2.827490 4.552925 2.802964 4.099429 3.722353 4.190042 3.080011 0.000000 4.281940 4.986281 4.249923 4.182391 2.111473 2.749698 2.177929 3.369157 1.118764 2.784683 2.803692 4.526116 4.502543 5.133978 4.200051 5.488389 2.171334 2.946759 3.193446 3.633141 2.533599 3.080949 0.000000 2.613700 4.955758 2.219620 4.693051 2.081920 3.469657 3.907457 2.168109 3.419160 1.102607 5.409145 2.823661 5.973025 5.021611 6.240411 4.247801 4.599339 4.761047 2.459772 3.984423 3.812015 4.001798 3.778234 0.000000 3.392690 4.997704 3.343738 4.232140 2.127503 2.827395 3.442521 2.180752 2.864229 1.112644 4.683054 2.691842 5.247262 4.499089 5.613344 4.124445 4.275088 4.605158 3.077020 4.390790 2.636807 4.023720 2.681285 1.797169 0.000000 5.018717 4.310392 6.467784 3.425252 4.152222 2.855491 2.189047 4.294732 2.776485 4.591013 1.112303 5.305260 2.838509 4.600226 2.189096 5.599518 3.293676 4.668083 5.351906 5.592731 2.665594 3.100616 2.539529 5.670204 4.609760 0.000000 4.965279 4.256086 6.363480 3.955530 4.225255 3.502416 2.187968 4.733877 2.851781 5.030350 1.104350 6.030603 3.485491 5.418037 2.171056 6.287737 2.686119 4.193803 5.167361 5.078974 3.832992 2.499013 3.214832 5.977817 5.394334 1.780643 0.000000 2.672193 4.256575 4.779774 3.956360 4.172099 3.496648 4.714587 2.165791 5.005841 2.773124 6.016761 1.104487 5.418453 3.493418 6.264918 2.183317 6.437907 7.018395 4.964796 6.439114 3.781670 4.820664 5.220809 2.611860 3.026835 6.279596 6.878959 0.000000 3.430661 4.318081 5.304493 3.430724 4.093450 2.843815 4.251179 2.200380 4.530718 2.736200 5.287039 1.110643 4.611864 2.845564 5.588737 2.190816 6.072731 6.767480 5.185508 6.561144 2.598260 4.751090 4.386895 3.147764 2.420940 5.260345 6.269780 1.789415 0.000000 4.922434 2.585973 8.318233 2.110402 6.224656 3.454946 3.964473 4.645323 5.447574 5.934163 3.505537 4.932351 1.102397 2.669448 2.189440 4.086663 6.346133 7.812104 7.527076 8.209030 3.709571 4.185389 5.597736 6.789237 6.179640 3.860248 4.334172 5.919563 5.237557 0.000000 4.951875 3.365242 7.678066 2.148417 5.451758 2.769607 3.364977 4.186014 4.551695 5.168720 2.825948 4.498959 1.108343 2.677655 2.196808 4.106020 5.570075 6.949185 6.830013 7.518665 2.499713 4.044120 4.372851 6.162751 5.134678 2.675566 3.837838 5.593820 4.455737 1.808415 0.000000 4.300709 3.379311 7.262237 2.151967 5.428473 2.758270 4.162222 3.368594 5.145527 4.529288 4.478515 2.831353 2.681973 1.108603 4.099093 2.196621 6.541022 7.688870 6.770351 7.864640 2.450514 4.718099 4.981889 5.279920 4.393028 4.428523 5.575460 3.855105 2.689739 2.991695 2.383231 0.000000 4.288479 2.611246 7.955300 2.114714 6.216896 3.452250 4.661852 3.943820 5.957392 5.403912 4.926404 3.504574 2.660553 1.102259 4.079227 2.191004 7.215323 8.482053 7.487813 8.538065 3.678845 4.844408 6.087584 6.021296 5.594041 5.218622 5.918761 4.343438 3.869200 2.356979 2.970421 1.808121 0.000000 4.432457 2.537745 7.307273 2.739806 5.251005 3.345633 2.824689 4.540629 4.289734 5.527368 2.184809 5.518296 2.142225 4.149965 1.104256 5.169463 4.685732 6.201176 6.339502 6.651182 3.989386 2.654633 4.788987 6.370829 6.048650 3.103364 2.495238 6.387130 6.010170 2.460174 3.084462 4.643664 4.242282 0.000000 5.741383 3.892402 8.250145 3.462686 5.996261 3.962053 3.513470 5.443473 4.762134 6.283807 2.193710 6.281558 2.155865 4.649004 1.106148 5.956106 5.107084 6.630109 7.183583 7.409788 4.140010 3.844427 4.884314 7.276591 6.525414 2.506950 2.530020 7.289325 6.486009 2.530308 2.522389 4.749433 4.731966 1.790116 0.000000 4.014363 3.936611 7.148121 3.476360 5.979741 3.965078 5.453566 3.510228 6.287484 4.717089 6.278411 2.194855 4.648632 2.154585 5.950548 1.105697 7.754635 8.690095 7.068736 8.416702 4.076730 5.650909 6.364547 4.966531 4.781051 6.477820 7.299586 2.563728 2.507646 4.738087 4.742052 2.511147 2.533462 6.133151 6.792659 0.000000 2.694649 2.612467 6.415842 2.784562 5.276564 3.388736 4.617275 2.816513 5.606499 4.244833 5.566914 2.179536 4.178564 2.157039 5.198670 1.103922 6.921620 7.913646 6.279477 7.529275 3.978903 4.491200 5.987204 4.448120 4.714331 6.057264 6.454507 2.483809 3.099602 4.262507 4.668244 3.093503 2.471275 5.092803 6.160942 1.783877 0.000000 4.502347 5.097676 4.448425 5.113146 2.956450 4.122136 2.658625 4.582666 2.180048 4.275781 3.111241 6.122262 5.362870 6.510981 4.350426 6.826709 1.108687 2.169643 3.241131 2.720026 4.669043 2.463139 3.069862 4.902077 4.895726 3.705908 2.589548 6.633760 6.491602 6.259118 5.794805 6.816584 7.217806 4.300937 5.013338 7.898988 6.841691 0.000000 5.466441 5.771568 5.239039 5.354234 3.436019 4.271081 2.902371 5.077629 2.167175 4.658878 2.782232 6.480064 5.275716 6.674767 4.267893 7.221165 1.104513 2.187047 3.971065 3.472427 4.402872 3.338118 2.375896 5.498531 4.894500 2.830331 2.265584 7.154842 6.564065 6.278962 5.387996 6.697953 7.430557 4.629698 4.682552 8.218032 7.486869 1.782059 0.000000 6.407832 7.463861 4.570754 7.273096 3.915352 6.006947 4.726308 6.258837 3.514178 5.371032 5.119736 7.704241 7.519650 8.528471 6.563672 8.718781 2.185232 1.105840 3.510620 2.187228 6.249365 4.818826 3.895971 5.816118 5.709862 5.278443 4.567163 8.082300 7.850994 8.512628 7.710313 8.643570 9.369766 6.705526 7.082223 9.717046 8.870157 2.523019 2.508499 0.000000 5.953553 7.187056 3.890944 6.709377 3.062908 5.264481 4.306377 5.443293 2.800369 4.333335 4.871773 6.716894 7.055759 7.755902 6.398203 7.883534 2.184018 1.108252 2.868007 2.182819 5.258020 4.724369 2.768764 4.843898 4.384372 4.762319 4.672551 7.104697 6.659034 8.126324 7.044088 7.702908 8.708405 6.762439 6.982483 8.783563 8.220617 3.093164 2.544691 1.780405 0.000000 1.038792 1.625293 5.004959 2.344316 3.683253 2.397809 2.890024 1.990288 3.901335 3.259685 4.039665 2.838004 3.684745 3.098021 3.997748 2.831484 4.942074 5.975596 4.600013 5.594873 3.452058 2.365322 4.625675 3.607631 4.120332 4.810277 4.674104 3.247328 3.809354 4.106398 4.442342 3.987111 3.627876 3.667646 5.087107 3.895261 2.369439 4.655662 5.602991 6.825740 6.498425 0.000000 4.895296 6.511283 2.903879 6.672412 3.043645 5.476752 4.428624 5.191675 3.459136 4.360502 5.415056 6.629867 7.357204 7.831015 6.623517 7.656914 2.795269 2.182613 2.147205 1.108265 6.050866 4.081279 4.307568 4.428219 5.087670 5.923285 5.101399 6.742524 7.054450 8.245871 7.784641 8.203088 8.653287 6.480882 7.429628 8.662639 7.572305 2.553356 3.786493 2.495385 3.098369 5.462253 0.000000 5.797362 7.662061 2.549486 7.564980 3.333417 6.163195 5.318104 5.757153 3.972647 4.528413 6.328899 7.024261 8.285871 8.553910 7.694417 8.283510 3.483194 2.208874 2.123763 1.103133 6.483291 5.274585 4.452889 4.479856 4.954075 6.568310 6.126209 7.053428 7.227228 9.266282 8.513862 8.751108 9.497173 7.752876 8.478039 9.188682 8.371734 3.764462 4.354090 2.588523 2.519000 6.538144 1.774180 0.000000 0.5944679 0.2858931 0.2141734 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= 242 242 242 243 243 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 13125 LenP2D= 42825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.31D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.442427285729 -919.346459141163 0.095968144567 -919.791431696471 -0.444972555308 -919.786852938167 0.004578758304 -919.887929529109 -0.101076590942 -919.930072661136 -0.042143132027 -919.932022795287 -0.001950134151 -919.932363881751 -0.000341086464 -919.932373558022 -0.000009676271 -919.932446104839 -0.000072546817 -919.932446486853 -0.000000382014 -919.932446550665 -0.000000063812 -919.932446676235 -0.000000125569 -919.932446707493 -0.000000031258 -919.932446708535 -0.000000001042 -919.932446708642 -0.000000000107 -919.932446708679 -0.000000000036 -919.932446708682 -0.000000000003 -919.932446709 18 9.159216609644e+02 -5.768065631785e+03 2.121144521680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39377983e+00 -2.07128897e+00 1.90849272e+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 8 8 8 7 7 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 -0.000474451 -0.000735280 -0.040991622 0.000382353 0.005562039 -0.090386715 0.019834781 0.064281188 -0.012149308 -0.014523161 -0.007417388 0.067519335 -0.004938558 -0.003757881 -0.008120851 0.016210131 0.002765144 0.007392863 -0.001605812 0.000111423 -0.004227784 -0.003135346 0.001788372 0.021203313 -0.000710732 0.003885765 0.001006813 0.005243360 0.005308863 0.002079009 0.004729133 -0.006313927 -0.004591377 0.005541428 0.008827454 0.002501118 -0.007557855 -0.013703756 0.001999945 -0.012801178 0.009788277 0.006416847 -0.001610766 -0.002635355 -0.008617782 -0.003748290 0.002667489 -0.009831334 -0.000364142 -0.005234055 0.001384461 0.005722572 -0.007177082 0.001220646 -0.016760756 -0.042095202 0.013579440 0.009579456 -0.003148661 -0.004800351 -0.001454181 -0.000052694 -0.003622155 0.001174607 -0.000834378 0.011546948 -0.002064171 -0.002032483 -0.004441242 -0.002884701 -0.014188201 0.003876527 -0.002505384 -0.000355376 0.000972387 -0.000438629 0.001215816 0.003898849 -0.001350362 0.001324004 -0.000153876 0.000578982 -0.003347657 0.000116736 -0.000671656 -0.002034842 0.004986166 0.005077452 0.007136758 0.000877018 0.002048693 0.002302532 0.001593504 0.002837122 -0.001692232 0.001527815 0.006993866 -0.004562984 -0.000557369 -0.000966563 0.001305213 0.006296353 -0.001877284 0.000403770 0.001983855 -0.001054117 -0.001715048 0.001186387 -0.000678912 -0.001991918 0.006568392 -0.000316755 0.002246307 0.000600325 -0.000475066 0.001766351 0.001100349 -0.000517249 -0.000316316 -0.000283260 -0.001273286 0.000964972 0.000366452 0.007789905 0.001001523 0.016679925 -0.001680436 -0.001074964 0.002000370 -0.005304043 0.001764418 0.000292880 0.090386715 0.013744500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.953020231392 -919.953061429297 -0.000041197904 -919.953058640192 0.000002789105 -919.953266013089 -0.000207372897 -919.953265971655 0.000000041434 -919.953266441615 -0.000000469960 -919.953266731719 -0.000000290104 -919.953266785683 -0.000000053964 -919.953266788269 -0.000000002586 -919.953266788383 -0.000000000114 -919.953266788402 -0.000000000019 -919.953266788470 -0.000000000067 -919.953266788 12 9.154127124291e+02 -5.743145223260e+03 2.108920385612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.713505 -18.712759 -18.711139 -14.134296 -14.020225 -9.981017 -9.956275 -9.955123 -9.952296 -9.952100 -9.950324 -9.918488 -9.916402 -9.911338 -9.910607 -9.907319 -9.904847 -9.903827 -9.897832 -9.897011 -0.963388 -0.927668 -0.893236 -0.847344 -0.782228 -0.757856 -0.737778 -0.732421 -0.703322 -0.690533 -0.662701 -0.632631 -0.607422 -0.590660 -0.576762 -0.552734 -0.539478 -0.519467 -0.503583 -0.481247 -0.473096 -0.458525 -0.444582 -0.439801 -0.428608 -0.422071 -0.415690 -0.408002 -0.400721 -0.393743 -0.389728 -0.382781 -0.375792 -0.366714 -0.362091 -0.349075 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57.401404 80.067189 80.072387 105.844858 105.844057 105.842150 9.154127124291D+02 PT4521.400S 2018-03-28T18:05:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N 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 -0.457709 -0.443725 -0.257089 0.067088 -0.197063 -0.332458 -0.028010 0.380225 -0.085831 -0.516904 -0.512625 -0.502985 -0.364421 -0.362800 -0.423396 -0.448866 -0.450926 -0.448082 0.193023 -0.495010 0.253078 0.300916 0.219795 0.286318 0.216401 0.198576 0.243567 0.247327 0.194121 0.249036 0.202916 0.204123 0.249376 0.248181 0.205196 0.212864 0.253369 0.217286 0.224524 0.216609 0.213421 0.355201 0.230246 0.245116 0.00000 -9.98102 -9.95628 -9.95512 -9.95230 -9.95210 -9.95032 -9.91849 -9.91640 -9.91134 -9.91061 -9.90732 -9.90485 -9.90383 -9.89783 -9.89701 -0.96339 -0.92767 -0.89324 -0.84734 -0.78223 -0.75786 -0.73778 -0.73242 -0.70332 -0.69053 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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 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 -18.71350 -18.71276 -18.71114 -14.13430 -14.02022 -9.98102 -9.95628 -9.95512 -9.95230 -9.95210 -9.95032 -9.91849 -9.91640 -9.91134 -9.91061 -9.90732 -9.90485 -9.90383 -9.89783 -9.89701 -0.96339 -0.92767 -0.89324 -0.84734 -0.78223 -0.75786 -0.73778 -0.73242 -0.70332 -0.69053 -0.66270 -0.63263 -0.60742 -0.59066 -0.57676 -0.55273 -0.53948 -0.51947 -0.50358 -0.48125 -0.47310 -0.45852 -0.44458 -0.43980 -0.42861 -0.42207 -0.41569 -0.40800 -0.40072 -0.39374 -0.38973 -0.38278 -0.37579 -0.36671 -0.36209 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85940 0.93829 0.94029 1.21657 1.26708 0.95628 0.41546 0.47164 0.25724 1.13274 0.85905 0.96529 0.98470 1.28808 1.28582 0.71104 0.51273 0.51368 0.17919 1.13251 0.85920 0.97072 0.86301 1.26176 1.05375 1.06380 0.44095 0.24389 0.39864 1.15962 0.83059 0.84166 0.79843 0.99411 0.99655 0.93102 0.16912 0.17701 0.09497 1.15920 0.83103 0.81754 0.71991 0.98790 0.93860 1.14792 0.12650 0.08675 0.35175 1.17441 0.81380 0.72596 0.62928 0.75546 0.91972 0.89631 0.03536 0.08136 0.29350 1.17428 0.81394 0.71962 0.57482 0.84818 0.85409 0.93002 0.00810 -0.00355 0.12633 1.17444 0.81383 0.73496 0.48564 0.90022 0.86486 0.75090 -0.00592 0.00746 -0.10431 1.17438 0.81400 0.72723 0.59938 0.88168 0.78254 0.91416 0.05949 -0.01351 0.13902 1.17426 0.81408 0.72686 0.68633 0.84691 0.88639 0.92346 0.07113 0.16069 0.23339 1.17427 0.81419 0.71927 0.65956 0.87935 0.88263 0.90481 0.10967 0.17176 0.18761 1.17428 0.81413 0.72176 0.64548 0.86153 0.90576 0.89965 0.08218 0.20556 0.18221 1.17439 0.81402 0.74069 0.61485 0.92548 0.76086 0.92698 0.15949 0.03855 0.19599 1.17440 0.81402 0.74101 0.60918 0.86072 0.84057 0.90672 0.15828 0.05946 0.18279 1.17424 0.81419 0.72021 0.64704 0.85265 0.88769 0.93547 0.06644 0.12153 0.19681 1.17424 0.81420 0.72039 0.64077 0.87768 0.85325 0.94601 0.10604 0.09026 0.21696 1.17425 0.81419 0.72110 0.64783 0.86480 0.89216 0.91648 0.03540 0.18832 0.19528 1.17427 0.81424 0.71959 0.64964 0.87289 0.88462 0.90793 0.11187 0.12387 0.18212 1.17456 0.81414 0.79160 0.26206 0.84575 0.88488 0.74461 0.10738 0.03777 0.15139 1.17424 0.81418 0.72512 0.64484 0.90614 0.87045 0.91021 0.19673 0.06574 0.18128 0.51462 0.23670 0.50810 0.17913 0.51503 0.27039 0.50151 0.20625 0.51311 0.27360 0.51311 0.29659 0.51696 0.23932 0.51117 0.23807 0.51322 0.30083 0.51206 0.23687 0.51354 0.28407 0.51377 0.28445 0.51238 0.23487 0.50636 0.23633 0.51179 0.28660 0.51163 0.28010 0.50638 0.22679 0.51286 0.27157 0.51635 0.25901 0.51394 0.26716 0.51333 0.27625 0.44093 0.22528 0.50792 0.26225 0.50936 0.24377 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 O O O N N 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 -0.454579 -0.432303 -0.288236 0.006934 -0.167096 -0.325159 -0.045826 0.377928 -0.078377 -0.523490 -0.503119 -0.492548 -0.351305 -0.347151 -0.416267 -0.439809 -0.449814 -0.441035 0.185859 -0.488936 0.248684 0.312773 0.214578 0.292234 0.213294 0.190303 0.243725 0.250756 0.185953 0.251069 0.202385 0.201780 0.252750 0.257311 0.201616 0.208269 0.266831 0.215569 0.224632 0.218905 0.210425 0.333783 0.229834 0.246867 0.00000 -1.44810585e+00 -2.24359101e+00 2.24615541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6807 -5.7026 5.7092 8.8692 -117.8438 -122.4168 -124.2887 -14.7322 -7.9820 5.2576 3.6726 -0.9003 -2.7723 -14.7322 -7.9820 5.2576 -38.2821 -16.9731 4.5779 -39.9157 -47.2042 24.4853 14.9434 -2.1677 8.2835 8.9774 -4281.6992 -2066.4474 -462.1612 -128.5182 -27.6457 -19.6093 20.8767 9.4415 2.1779 -1142.9187 -839.2503 -437.3758 18.4484 21.8537 7.1664 0 -919.9532668 3.542E-9 7.217E-5 2.7305139,-0.6693871,-2.0611268,-10.9529968,-5.93443,3.9088836 C01 [X(C15H24N2O3)] -1.4481059 -2.243591 2.2461554 @ -0.000187236 -0.000188049 0.000029516 0.000023349 -0.000004407 -0.000220528 0.000006035 0.000210019 0.000022006 0.000124005 0.000037444 0.000066581 -0.000190750 -0.000103784 0.000008837 -0.000081806 -0.000102831 0.000113779 0.000123329 0.000133141 -0.000029652 0.000133099 0.000052651 -0.000253131 -0.000079086 0.000051872 0.000007353 0.000047654 -0.000031088 0.000004149 0.000035147 -0.000092497 -0.000034238 -0.000149219 0.000087545 0.000120842 -0.000051871 -0.000243577 0.000064950 -0.000148511 0.000125838 0.000113392 -0.000003541 0.000045668 -0.000013770 0.000039448 -0.000017284 -0.000031674 0.000064920 -0.000028757 0.000000505 0.000006186 -0.000031837 -0.000002707 0.000106245 -0.000062236 -0.000139293 0.000073775 -0.000016129 0.000043982 0.000004983 0.000012982 -0.000010427 -0.000039702 -0.000009696 0.000037694 -0.000003726 -0.000009684 -0.000020006 -0.000005776 -0.000009708 0.000010375 -0.000038450 0.000033523 -0.000019411 0.000004287 0.000021623 0.000029651 -0.000004635 0.000001052 0.000011797 0.000001508 -0.000019451 -0.000028532 -0.000003538 -0.000037672 -0.000004643 0.000034756 0.000049320 -0.000003124 0.000030264 0.000043420 0.000010428 0.000026280 -0.000022160 -0.000001256 0.000022494 -0.000031722 0.000003372 0.000013856 -0.000007028 0.000002821 -0.000001620 -0.000000401 0.000006857 -0.000023533 -0.000023455 0.000012131 -0.000025538 -0.000020996 0.000008649 -0.000007734 0.000028380 -0.000002323 0.000030914 0.000026580 0.000009414 0.000012051 0.000033848 -0.000013650 -0.000007705 0.000022379 -0.000001982 0.000152092 0.000053130 0.000100310 -0.000042689 0.000023714 -0.000006799 -0.000020012 0.000020322 -0.000002248 256.1720999999999 AuxInfo=1/0/N:18,15,16,11,17,20,12,13,14,10,7,9,19,6,8,5,4,3,1,2/CRV:13.3,17.4,18.1,20.1/rA:44OO1O1N4NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s6;s1s6;s5s7;s5s8;s7;s8;s4;s4;s11s13;s12s14;s9;s17;s3s5;s18s19;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285668 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:18,15,16,11,17,20,12,13,14,10,7,9,19,6,8,5,4,3,1,2/CRV:13.3,17.4,18.1,20.1/rA:44OO1O1N4NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s6;s1s6;s5s7;s5s8;s7;s8;s4;s4;s11s13;s12s14;s9;s17;s3s5;s18s19;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26845.inp" -scrdir="/scratch/" chk=000285668-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285668 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000401 0.000093 0.064186 0.015507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.072594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.8588697216 248 576 248 76 76 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:18,15,16,11,17,20,12,13,14,10,7,9,19,6,8,5,4,3,1,2/CRV:13.3,17.4,18.1,20.1/rA:44OO1O1N4NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s6;s1s6;s5s7;s5s8;s7;s8;s4;s4;s11s13;s12s14;s9;s17;s3s5;s18s19;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.597659 0.000000 4.050234 6.404366 0.000000 2.954199 1.450517 6.328319 0.000000 2.978330 4.696403 2.330070 4.362345 0.000000 2.463057 2.470395 4.984503 1.556514 2.900933 0.000000 2.956731 2.988039 4.744369 2.553732 2.509575 1.542347 0.000000 1.458635 2.947463 4.022501 2.538046 2.516608 1.557166 2.556306 0.000000 3.557832 4.419433 3.726168 3.923516 1.489615 2.527571 1.563362 2.989320 0.000000 2.432676 4.359365 2.752420 3.889353 1.474896 2.512568 2.954195 1.541254 2.512436 0.000000 4.355127 3.530206 6.158634 2.971646 3.887337 2.545690 1.547489 3.930507 2.579054 4.399277 0.000000 2.472882 3.540586 5.005216 2.978806 3.862595 2.551963 3.925401 1.552403 4.393977 2.532873 5.097463 0.000000 4.353843 2.417529 7.423948 1.530340 5.251377 2.530806 2.977675 3.897327 4.403658 5.043227 2.538522 4.382494 0.000000 3.565043 2.438761 6.984713 1.537960 5.238660 2.527770 3.902159 2.964242 5.053812 4.364270 4.375561 2.538508 2.497783 0.000000 4.635514 2.904482 7.273335 2.509803 5.055811 2.958331 2.548600 4.386785 3.945477 5.282329 1.543407 5.292540 1.529999 3.860120 0.000000 2.998139 2.943136 6.355731 2.528507 5.049727 2.971595 4.410327 2.540955 5.306503 3.899767 5.301725 1.542610 3.867120 1.532429 5.037690 0.000000 4.672603 5.392530 4.203106 5.112404 2.522980 3.906467 2.559587 4.412776 1.545403 3.873447 3.020831 5.885053 5.344605 6.405038 4.474173 6.734893 0.000000 5.490303 6.688086 3.699528 6.417289 2.846588 5.065988 3.914638 5.234818 2.554903 4.284941 4.530153 6.645720 6.790380 7.591846 6.001562 7.715935 1.538352 0.000000 3.785906 5.804388 1.271241 5.661551 1.396436 4.259799 3.732143 3.659151 2.576224 2.453801 5.045080 4.910629 6.579071 6.527009 6.261232 6.170182 2.932255 2.557182 0.000000 4.936894 6.634512 2.435856 6.560304 2.504695 5.203451 4.264885 4.924672 2.996129 3.853225 5.276191 6.297167 7.241318 7.629214 6.613723 7.459422 2.499497 1.538637 1.528826 0.000000 3.420806 3.389975 5.378996 2.144592 3.266103 1.111304 2.187860 2.195349 2.780789 2.778592 2.807242 2.761488 2.728593 2.690832 3.321165 3.278107 4.210034 5.284639 4.656875 5.597092 0.000000 2.541750 2.653742 4.664675 2.798599 2.742764 2.150258 1.106049 2.734182 2.172391 3.263318 2.183916 4.180877 3.384308 4.208742 2.827490 4.552925 2.802964 4.099429 3.722352 4.190042 3.080010 0.000000 4.281941 4.986280 4.249924 4.182391 2.111474 2.749698 2.177929 3.369156 1.118764 2.784683 2.803692 4.526117 4.502542 5.133978 4.200050 5.488389 2.171335 2.946759 3.193446 3.633141 2.533599 3.080949 0.000000 2.613699 4.955758 2.219621 4.693051 2.081920 3.469657 3.907457 2.168108 3.419160 1.102607 5.409145 2.823661 5.973025 5.021610 6.240410 4.247801 4.599340 4.761048 2.459772 3.984424 3.812015 4.001798 3.778235 0.000000 3.392690 4.997703 3.343738 4.232139 2.127503 2.827396 3.442521 2.180751 2.864229 1.112643 4.683054 2.691842 5.247262 4.499088 5.613343 4.124445 4.275088 4.605158 3.077019 4.390789 2.636807 4.023719 2.681285 1.797169 0.000000 5.018718 4.310391 6.467784 3.425252 4.152222 2.855490 2.189047 4.294731 2.776485 4.591013 1.112304 5.305260 2.838508 4.600226 2.189096 5.599518 3.293677 4.668083 5.351906 5.592732 2.665594 3.100616 2.539528 5.670204 4.609759 0.000000 4.965280 4.256085 6.363481 3.955530 4.225256 3.502416 2.187968 4.733876 2.851782 5.030350 1.104351 6.030603 3.485491 5.418037 2.171056 6.287737 2.686120 4.193803 5.167362 5.078975 3.832992 2.499013 3.214832 5.977818 5.394334 1.780643 0.000000 2.672192 4.256575 4.779774 3.956359 4.172098 3.496648 4.714587 2.165792 5.005840 2.773124 6.016760 1.104487 5.418453 3.493417 6.264917 2.183316 6.437907 7.018396 4.964795 6.439114 3.781670 4.820664 5.220809 2.611859 3.026835 6.279595 6.878959 0.000000 3.430662 4.318082 5.304493 3.430724 4.093451 2.843816 4.251180 2.200380 4.530719 2.736201 5.287040 1.110643 4.611863 2.845564 5.588737 2.190816 6.072732 6.767481 5.185508 6.561145 2.598260 4.751090 4.386896 3.147764 2.420941 5.260346 6.269780 1.789415 0.000000 4.922435 2.585973 8.318233 2.110402 6.224656 3.454946 3.964473 4.645323 5.447574 5.934163 3.505537 4.932351 1.102397 2.669448 2.189440 4.086663 6.346133 7.812104 7.527075 8.209030 3.709570 4.185389 5.597735 6.789237 6.179640 3.860247 4.334172 5.919563 5.237557 0.000000 4.951876 3.365241 7.678066 2.148417 5.451759 2.769607 3.364977 4.186014 4.551695 5.168721 2.825948 4.498960 1.108343 2.677656 2.196807 4.106021 5.570076 6.949185 6.830013 7.518666 2.499713 4.044120 4.372850 6.162751 5.134678 2.675565 3.837838 5.593820 4.455738 1.808415 0.000000 4.300709 3.379311 7.262237 2.151966 5.428473 2.758270 4.162222 3.368594 5.145527 4.529288 4.478515 2.831353 2.681973 1.108604 4.099093 2.196621 6.541022 7.688870 6.770350 7.864640 2.450514 4.718099 4.981889 5.279920 4.393028 4.428522 5.575460 3.855104 2.689738 2.991695 2.383231 0.000000 4.288480 2.611246 7.955300 2.114715 6.216897 3.452250 4.661853 3.943821 5.957393 5.403912 4.926404 3.504574 2.660553 1.102260 4.079227 2.191004 7.215324 8.482054 7.487813 8.538066 3.678845 4.844408 6.087585 6.021296 5.594041 5.218622 5.918761 4.343437 3.869200 2.356980 2.970422 1.808122 0.000000 4.432458 2.537745 7.307273 2.739806 5.251006 3.345632 2.824688 4.540629 4.289735 5.527368 2.184809 5.518296 2.142225 4.149965 1.104256 5.169463 4.685732 6.201177 6.339502 6.651183 3.989386 2.654634 4.788987 6.370829 6.048650 3.103364 2.495238 6.387130 6.010170 2.460174 3.084462 4.643664 4.242282 0.000000 5.741383 3.892402 8.250145 3.462686 5.996261 3.962052 3.513470 5.443473 4.762135 6.283807 2.193710 6.281558 2.155865 4.649004 1.106148 5.956107 5.107084 6.630109 7.183583 7.409789 4.140010 3.844427 4.884313 7.276591 6.525414 2.506950 2.530020 7.289324 6.486009 2.530308 2.522389 4.749433 4.731966 1.790115 0.000000 4.014363 3.936611 7.148121 3.476359 5.979741 3.965078 5.453566 3.510228 6.287483 4.717089 6.278410 2.194855 4.648631 2.154584 5.950547 1.105696 7.754635 8.690095 7.068735 8.416701 4.076730 5.650908 6.364547 4.966530 4.781050 6.477819 7.299586 2.563728 2.507645 4.738086 4.742052 2.511147 2.533462 6.133150 6.792658 0.000000 2.694649 2.612468 6.415842 2.784562 5.276565 3.388736 4.617275 2.816515 5.606500 4.244834 5.566914 2.179536 4.178563 2.157038 5.198670 1.103923 6.921621 7.913646 6.279478 7.529275 3.978903 4.491200 5.987204 4.448120 4.714332 6.057264 6.454507 2.483810 3.099602 4.262507 4.668244 3.093503 2.471274 5.092803 6.160941 1.783878 0.000000 4.502347 5.097675 4.448425 5.113145 2.956450 4.122136 2.658625 4.582665 2.180047 4.275781 3.111241 6.122262 5.362870 6.510981 4.350426 6.826709 1.108686 2.169643 3.241132 2.720027 4.669043 2.463139 3.069861 4.902077 4.895726 3.705908 2.589548 6.633760 6.491603 6.259117 5.794804 6.816584 7.217806 4.300936 5.013337 7.898988 6.841691 0.000000 5.466441 5.771567 5.239039 5.354234 3.436020 4.271081 2.902371 5.077629 2.167176 4.658878 2.782233 6.480065 5.275716 6.674767 4.267893 7.221166 1.104513 2.187046 3.971066 3.472427 4.402873 3.338118 2.375896 5.498532 4.894500 2.830332 2.265585 7.154842 6.564066 6.278962 5.387996 6.697953 7.430557 4.629699 4.682552 8.218032 7.486870 1.782058 0.000000 6.407832 7.463861 4.570753 7.273096 3.915352 6.006947 4.726308 6.258836 3.514178 5.371032 5.119737 7.704241 7.519650 8.528471 6.563672 8.718781 2.185232 1.105839 3.510621 2.187228 6.249365 4.818826 3.895971 5.816118 5.709861 5.278443 4.567164 8.082300 7.850995 8.512628 7.710314 8.643569 9.369766 6.705527 7.082224 9.717045 8.870158 2.523019 2.508499 0.000000 5.953553 7.187056 3.890945 6.709376 3.062908 5.264480 4.306377 5.443292 2.800368 4.333335 4.871773 6.716894 7.055758 7.755902 6.398203 7.883534 2.184018 1.108252 2.868008 2.182820 5.258020 4.724368 2.768764 4.843899 4.384372 4.762319 4.672551 7.104697 6.659035 8.126323 7.044088 7.702907 8.708405 6.762439 6.982483 8.783562 8.220617 3.093164 2.544690 1.780405 0.000000 1.038793 1.625292 5.004959 2.344316 3.683253 2.397809 2.890024 1.990289 3.901335 3.259686 4.039664 2.838004 3.684745 3.098021 3.997748 2.831485 4.942074 5.975597 4.600013 5.594873 3.452058 2.365322 4.625674 3.607631 4.120332 4.810276 4.674104 3.247328 3.809355 4.106397 4.442342 3.987111 3.627876 3.667645 5.087107 3.895261 2.369440 4.655662 5.602991 6.825740 6.498425 0.000000 4.895296 6.511282 2.903879 6.672412 3.043645 5.476751 4.428623 5.191675 3.459135 4.360502 5.415056 6.629867 7.357203 7.831014 6.623517 7.656914 2.795269 2.182614 2.147205 1.108265 6.050866 4.081279 4.307568 4.428219 5.087669 5.923285 5.101399 6.742524 7.054451 8.245871 7.784641 8.203087 8.653287 6.480881 7.429627 8.662638 7.572305 2.553356 3.786493 2.495385 3.098370 5.462253 0.000000 5.797362 7.662061 2.549485 7.564980 3.333416 6.163195 5.318104 5.757152 3.972646 4.528413 6.328899 7.024261 8.285870 8.553909 7.694417 8.283510 3.483194 2.208875 2.123763 1.103133 6.483291 5.274585 4.452889 4.479857 4.954074 6.568310 6.126210 7.053427 7.227228 9.266282 8.513862 8.751107 9.497173 7.752876 8.478039 9.188682 8.371734 3.764462 4.354090 2.588523 2.519001 6.538144 1.774181 0.000000 C15H24N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:18,15,16,11,17,20,12,13,14,10,7,9,19,6,8,5,4,3,1,2/CRV:13.3,17.4,18.1,20.1/rA:44OO1O1N4NCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s6;s1s6;s5s7;s5s8;s7;s8;s4;s4;s11s13;s12s14;s9;s17;s3s5;s18s19;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5944679 0.2858931 0.2141734 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= 14196 NPrTT= 71368 LenC2= 13125 LenP2D= 42825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.31D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.456369392786 -919.243747449267 0.212621943519 -919.789664257703 -0.545916808435 -919.855450850000 -0.065786592298 -919.934264531266 -0.078813681266 -919.951808835877 -0.017544304611 -919.953202410061 -0.001393574184 -919.953369016829 -0.000166606767 -919.953379298564 -0.000010281735 -919.953418859323 -0.000039560759 -919.953419139401 -0.000000280079 -919.953419245282 -0.000000105881 -919.953419462049 -0.000000216767 -919.953419530256 -0.000000068208 -919.953419531837 -0.000000001580 -919.953419531914 -0.000000000078 -919.953419531927 -0.000000000013 -919.953419531925 0.000000000002 -919.953419532 18 9.154119926733e+02 -5.743144522416e+03 2.108920240489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410931. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.89D+02 4.81D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.23D+01 1.47D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.87D-02 2.70D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.23D-05 3.10D-04. 72 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.77D-09 2.89D-06. 4 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.89D-13 3.58D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.11D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.334 -3.132 182.262 7.228 0.010 137.658 297.967 -22.678 301.815 16.060 -9.452 282.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5018S 2018-03-28T18:26:06.000+02:00 -18.71350 -18.71276 -18.71114 -14.13431 -14.02023 -9.98102 -9.95629 -9.95513 -9.95230 -9.95210 -9.95033 -9.91849 -9.91641 -9.91134 -9.91061 -9.90733 -9.90486 -9.90383 -9.89784 -9.89701 -0.96339 -0.92767 -0.89323 -0.84735 -0.78223 -0.75786 -0.73778 -0.73242 -0.70332 -0.69053 -0.66270 -0.63263 -0.60743 -0.59066 -0.57676 -0.55273 -0.53948 -0.51946 -0.50358 -0.48125 -0.47310 -0.45852 -0.44458 -0.43981 -0.42861 -0.42208 -0.41569 -0.40801 -0.40072 -0.39374 -0.38973 -0.38278 -0.37579 -0.36672 -0.36209 -0.34907 -0.34750 -0.34145 -0.33633 -0.33110 -0.32429 -0.31423 -0.31141 -0.30384 -0.30179 -0.30010 -0.29679 -0.28743 -0.28333 -0.27585 -0.25833 -0.19426 -0.19076 -0.18169 -0.17608 -0.17596 -0.00807 0.03218 0.03620 0.06360 0.06881 0.06997 0.07855 0.07961 0.08467 0.09396 0.09932 0.10387 0.10839 0.11301 0.11799 0.12381 0.13048 0.13445 0.13497 0.14377 0.14750 0.14896 0.15329 0.15658 0.16377 0.16549 0.16992 0.17256 0.17864 0.18406 0.18657 0.18797 0.19146 0.19901 0.20217 0.20664 0.21050 0.21500 0.21787 0.22663 0.23276 0.23608 0.24463 0.25052 0.26098 0.26618 0.27670 0.27726 0.28555 0.28966 0.29724 0.30905 0.31182 0.32036 0.32834 0.33719 0.33950 0.34904 0.35853 0.36274 0.36685 0.36955 0.38338 0.38887 0.40115 0.40369 0.40980 0.42217 0.42722 0.43744 0.43976 0.46542 0.46833 0.47485 0.48564 0.49409 0.50083 0.50705 0.51804 0.52008 0.53222 0.53795 0.54581 0.55590 0.56017 0.58345 0.59082 0.62096 0.63800 0.64449 0.66028 0.68106 0.69997 0.73968 0.74531 0.77628 0.78895 0.79941 0.81194 0.82625 0.84455 0.86260 0.86768 0.87589 0.88297 0.90608 0.92072 0.92927 0.94088 0.95170 0.96887 0.98080 0.98641 1.00236 1.00301 1.01483 1.03247 1.03578 1.04107 1.06038 1.06831 1.08963 1.10077 1.11677 1.12628 1.13483 1.14250 1.15264 1.16025 1.16251 1.17695 1.19108 1.20167 1.20927 1.22321 1.23812 1.24666 1.26080 1.29099 1.32062 1.36610 1.39035 1.40744 1.43704 1.47284 1.52143 1.57227 1.62948 1.66601 1.69599 1.72006 1.89286 22.42226 22.45703 22.53661 22.54105 22.56300 22.58973 22.61006 22.62517 22.64929 22.66504 22.67158 22.68168 22.68322 22.70196 22.74584 31.47439 31.54990 41.55614 41.58651 41.64820 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 O O O N N 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 -0.454594 -0.432263 -0.288240 0.006824 -0.167076 -0.325265 -0.045734 0.377794 -0.078453 -0.523450 -0.503126 -0.492572 -0.351254 -0.347156 -0.416339 -0.439772 -0.449854 -0.440976 0.185830 -0.489031 0.248756 0.312755 0.214634 0.292244 0.213309 0.190326 0.243731 0.250762 0.185981 0.251062 0.202403 0.201805 0.252751 0.257340 0.201643 0.208279 0.266837 0.215586 0.224648 0.218902 0.210422 0.333783 0.229860 0.246887 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 O O O N N C C C C C C C C C C C C C C C -0.120812 -0.432263 -0.288240 0.006824 -0.167076 -0.076508 0.267021 0.377794 0.136181 -0.017896 -0.069069 -0.055829 0.102211 0.107400 0.042643 0.035344 -0.009620 -0.011652 0.185830 -0.012285 0.00000 -1.40326538e+00 2.29805905e+00 -2.21925074e+00 2.06333779e+02 -3.13187093e+00 1.82262031e+02 7.22830494e+00 9.63382352e-03 1.37658017e+02 -24.4559 -0.0005 -0.0003 0.0003 4.4052 10.4999 47.6305 60.5175 111.9816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1916 60.4712 111.9762 121.3519 148.1017 179.9974 219.2280 235.8904 262.4870 269.8186 288.4322 295.7620 305.3851 310.5181 322.6147 366.6346 378.1953 381.7402 411.2092 426.4260 448.4213 466.0549 473.9330 491.9762 516.2057 537.4104 558.8459 578.1117 585.2343 618.4433 656.0709 733.5264 764.1401 786.7565 816.3007 831.6177 844.2758 854.1561 859.2029 874.6312 882.6217 892.8189 902.6071 905.5046 931.2845 938.8185 959.3441 974.5163 992.8171 1007.2378 1022.0620 1045.7202 1055.0105 1068.1713 1076.1808 1091.2817 1097.4150 1104.7297 1119.9021 1131.9164 1138.8161 1141.9056 1160.8522 1171.8840 1182.2959 1196.0780 1207.6883 1225.0606 1231.0367 1238.8615 1247.6689 1262.3902 1265.0775 1288.2551 1291.6637 1305.2507 1310.5429 1315.6508 1321.2964 1328.6686 1333.0105 1339.4135 1344.4570 1347.4796 1353.5846 1354.0499 1356.8241 1361.2871 1376.3502 1412.2550 1437.3918 1447.4295 1450.8924 1452.4032 1455.1462 1457.6152 1461.7343 1469.1198 1469.6517 1477.4663 1519.0889 1584.6144 2751.8129 2867.2995 2934.6357 2947.3080 2962.5132 2969.5046 2979.3846 2980.3790 2984.9768 2992.7243 2992.7873 3008.0091 3014.6682 3026.2814 3046.0546 3049.7294 3056.3257 3058.0167 3073.7948 3075.8530 3076.6034 3077.4612 3086.6377 3093.1135 4.9095 4.0397 3.0839 3.6556 2.6711 3.4280 3.2326 3.9731 4.3302 3.4540 2.2560 2.7642 2.7610 2.5849 3.7056 3.4361 3.1263 2.9208 2.9716 3.7917 3.4274 3.0082 2.8713 2.9869 3.1738 3.0070 2.8133 3.1079 2.7638 3.5448 2.7034 3.9583 3.0537 3.8081 2.7076 2.7423 1.8241 1.5628 1.5949 1.8073 2.4606 1.8150 1.8305 2.4249 2.4664 2.2705 2.2810 2.3257 2.5968 2.4441 1.7541 1.9484 2.1055 2.1758 2.3174 2.0695 2.3267 2.1537 1.6799 2.3492 2.3302 2.2175 2.1943 1.9120 1.6499 1.4139 1.4451 1.6914 1.6093 1.3835 1.3438 1.3737 1.3985 1.4411 1.2141 1.2795 1.4761 1.3444 1.4390 1.2947 1.4825 1.5061 1.4559 1.4410 1.4384 1.4572 1.4646 1.4069 1.4486 2.4688 1.0913 1.0890 1.0871 1.1210 1.0945 1.0827 1.0874 1.0922 1.0915 1.0931 1.2194 9.2543 1.0690 1.0819 1.0691 1.0676 1.0722 1.0731 1.0651 1.0639 1.0618 1.0642 1.0651 1.0627 1.0629 1.0830 1.0983 1.0952 1.0978 1.0953 1.0998 1.0927 1.0964 1.0972 1.1008 1.1008 0.0064 0.0087 0.0228 0.0317 0.0345 0.0654 0.0915 0.1303 0.1758 0.1482 0.1106 0.1425 0.1517 0.1468 0.2272 0.2721 0.2635 0.2508 0.2960 0.4062 0.4061 0.3850 0.3800 0.4259 0.4983 0.5117 0.5177 0.6120 0.5577 0.7988 0.6856 1.2548 1.0506 1.3888 1.0630 1.1174 0.7661 0.6718 0.6937 0.8146 1.1294 0.8524 0.8786 1.1714 1.2603 1.1791 1.2369 1.3013 1.5081 1.4609 1.0796 1.2553 1.3808 1.4627 1.5813 1.4521 1.6509 1.5486 1.2414 1.7733 1.7806 1.7037 1.7422 1.5470 1.3588 1.1917 1.2419 1.4956 1.4369 1.2511 1.2325 1.2898 1.3187 1.4092 1.1934 1.2843 1.4937 1.3711 1.4802 1.3467 1.5520 1.5920 1.5505 1.5416 1.5527 1.5741 1.5886 1.5361 1.6168 2.9011 1.3284 1.3442 1.3483 1.3933 1.3655 1.3553 1.3689 1.3889 1.3890 1.4059 1.6580 13.6911 4.7696 5.2407 5.4245 5.4641 5.5444 5.5753 5.5705 5.5679 5.5740 5.6157 5.6206 5.6654 5.6912 5.8438 6.0039 6.0018 6.0420 6.0350 6.1225 6.0907 6.1146 6.1224 6.1790 6.2051 0.6885 3.0891 2.1966 0.7385 2.3754 2.4968 1.0744 7.1082 1.4222 8.8783 3.0645 4.4585 3.1887 1.7976 5.2897 6.9510 2.1628 13.9024 15.1258 11.3386 0.7677 3.0970 2.7069 11.6453 8.0743 0.1825 3.1132 1.3195 0.6287 9.9038 5.9813 2.0882 1.1890 3.2724 20.9579 15.1141 23.8459 14.3002 23.0329 8.2324 5.7340 51.3084 8.8819 5.7244 8.2439 10.0353 4.4704 3.7870 5.3806 2.9638 16.0377 6.4999 10.0060 4.7750 13.3493 6.7259 5.7587 5.4338 2.5035 10.6952 8.6176 1.8036 41.6238 6.0090 1.1152 0.1854 2.5068 31.7081 1.7835 35.0012 7.4250 4.4083 40.4066 40.1974 8.2784 14.8064 13.7399 9.4387 33.8825 4.3111 4.1952 1.4949 1.4585 10.2927 0.9968 3.0771 1.7504 4.1518 3.7841 113.7944 5.4202 2.2320 16.5817 2.8350 9.4921 28.6027 19.5217 9.9351 2.3480 12.5515 158.3292 283.2660 496.3853 43.6924 37.0879 32.9570 7.9160 42.7695 17.2677 4.2471 45.2594 38.2444 42.2959 38.2217 39.2095 2.1644 25.4120 62.0612 38.8010 19.4035 14.6762 19.9174 17.3569 11.1588 0.0891 34.0751 8 8 8 7 7 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 0.09 -0.05 -0.11 0.11 -0.04 0.05 -0.13 0.02 0.25 0.03 -0.01 0.06 0.00 0.01 -0.11 -0.01 0.01 -0.04 0.02 0.01 -0.07 0.02 0.00 -0.10 0.00 0.01 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