Gaussian 09 GINC-KIMIK2070 CBGUSER 000216143 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:15,9,26,24,25,20,21,18,19,13,14,12,10,16,17,22,23,11,6,8,7,5,4,3,1,2/E:(4,5)(8,9)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCC3C3C3CCC3CC3C3CCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s3s6;s5;s3;s5;s4s10;s6;s8;s9;s4;s4;s11;s11;s13;s14s20;s2s16;s2s17;s18;s19;s24s25;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19283.inp" -scrdir="/scratch/" chk=000216143.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 000216143 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 16 16 14 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 22 23 7 8 10 12 16 17 6 7 9 11 8 13 14 15 27 28 12 29 30 18 19 31 32 20 33 21 34 35 36 37 22 38 39 23 40 41 24 42 25 43 21 44 45 46 47 48 49 26 50 26 51 52 1.2076 1.4417 1.4428 1.4252 1.4237 1.476 1.4975 1.5006 1.501 1.5185 1.5652 1.5451 1.5199 1.4304 1.3822 1.39 1.524 1.1087 1.1105 1.5456 1.1163 1.1132 1.4001 1.4071 1.1117 1.1112 1.4091 1.0892 1.4059 1.0858 1.0975 1.0973 1.0964 1.5377 1.1113 1.1105 1.5364 1.1111 1.1118 1.3997 1.0892 1.3949 1.0941 1.3938 1.0879 1.0903 1.1044 1.1038 1.1039 1.1042 1.3963 1.0888 1.3996 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 7 7 8 12 12 16 6 6 6 7 7 9 5 5 8 1 1 3 3 3 6 5 5 5 15 15 27 3 3 3 12 12 29 5 5 18 4 4 4 10 10 31 6 6 20 8 8 21 9 9 9 35 35 36 4 4 4 22 22 38 4 4 4 23 23 40 11 11 24 11 11 25 13 13 21 14 14 20 2 2 2 16 16 46 2 2 2 17 17 48 18 18 26 19 19 26 24 24 25 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 23 8 10 10 16 17 17 7 9 11 9 11 11 8 13 13 3 5 5 6 14 14 15 27 28 27 28 28 12 29 30 29 30 30 18 19 19 10 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 22 38 39 38 39 39 23 40 41 40 41 41 24 42 42 25 43 43 21 44 44 20 45 45 16 46 47 46 47 47 17 48 49 48 49 49 26 50 50 26 51 51 25 52 52 112.2904 110.8334 124.3376 124.7492 111.0023 110.9988 109.6996 102.1914 111.7275 114.6939 109.7892 107.9821 110.059 109.9574 130.3408 119.6641 123.1562 129.0426 107.7965 109.1527 129.047 121.7767 113.4152 108.3915 109.183 110.0773 109.4853 106.0163 110.5619 108.2524 109.9714 110.5359 110.4131 107.0191 122.2988 118.598 119.1023 107.1307 110.0086 113.8279 109.463 110.2722 106.1123 118.9134 120.878 120.2087 117.4571 121.6918 120.8489 111.9229 111.8433 110.9499 107.3393 107.3933 107.1377 108.4236 112.9589 108.4919 109.7469 109.7164 107.4654 108.5578 108.5389 112.9064 109.9549 109.7931 107.0585 120.2727 120.8511 118.8737 120.4745 119.7709 119.7409 120.8336 119.2231 119.9431 121.3202 118.8973 119.7815 110.6352 108.9776 102.4339 111.7045 112.2154 110.4638 110.5373 102.3958 108.9565 112.2548 111.8216 110.447 120.3755 119.6065 120.0178 120.1552 119.8217 120.0228 119.6104 120.2637 120.1252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 22 22 22 8 8 10 10 7 7 10 10 7 7 7 8 8 8 16 16 16 17 17 17 12 12 12 17 17 17 12 12 12 16 16 16 7 7 9 9 11 11 6 6 9 9 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 5 5 13 13 5 5 8 8 3 3 6 6 5 5 5 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 19 19 5 5 18 18 6 6 33 33 8 8 34 34 4 4 4 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 11 11 42 42 11 11 43 43 13 13 44 44 18 18 50 50 19 19 51 51 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 23 23 23 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 26 26 26 26 16 46 47 17 48 49 1 5 1 5 6 14 6 14 12 29 30 12 29 30 10 31 32 10 31 32 22 38 39 22 38 39 23 40 41 23 40 41 8 13 8 13 8 13 1 3 1 3 1 3 15 27 28 15 27 28 15 27 28 18 19 18 19 18 19 3 14 3 14 20 33 20 33 21 34 21 34 35 36 37 35 36 37 35 36 37 4 31 32 4 31 32 4 31 32 24 42 24 42 25 43 25 43 21 44 21 44 20 45 20 45 2 46 47 2 46 47 2 46 47 2 48 49 2 48 49 2 48 49 26 50 26 50 26 51 26 51 14 45 14 45 25 52 25 52 24 52 24 52 58.4853 -64.7028 178.27 -58.4158 -178.1793 64.8405 177.8105 -1.4676 -5.3093 175.4125 -0.1981 -178.4251 -177.0628 4.7102 -96.6612 24.552 141.1525 79.7895 -158.9972 -42.3967 152.7573 33.8562 -85.0701 -84.9583 156.1405 37.2143 -177.66 60.4782 -58.5587 59.3039 -62.5579 178.4052 177.5893 58.0984 -60.43 -59.3726 -178.8635 62.6082 -2.5662 175.146 -119.8862 57.8261 113.9837 -68.304 -176.8165 2.4054 -58.1154 121.1065 61.8858 -118.8923 54.3088 -68.2536 176.6887 -58.3338 179.1038 64.0461 -177.0625 60.3751 -54.6826 11.3129 -169.0229 124.4926 -55.8432 -115.6761 63.9881 1.8531 -179.7666 -176.1403 2.24 -179.41 0.5497 -1.8848 178.0749 176.9404 -2.5213 -1.0893 179.449 -57.1953 63.2979 -177.1375 64.4292 -175.0776 -55.5131 -179.4073 -58.9141 60.6504 -175.6103 -56.3571 60.0217 64.5396 -176.2072 -59.8284 -53.6834 65.5697 -178.0514 178.6407 -1.9457 -1.0219 178.3917 -178.6999 2.6491 0.9752 -177.6757 0.5013 -179.6359 -179.4587 0.4042 -0.3377 -179.9717 179.1288 -0.5052 -58.063 63.5313 -171.7862 65.745 -172.6607 -47.9783 -176.39 -54.7957 69.8867 58.016 171.6557 -63.5631 176.6166 -69.7437 55.0375 -65.8447 47.7951 172.5762 0.324 -179.8223 -179.1011 0.7526 -0.2257 179.9971 178.4256 -1.3516 0.6446 -179.7245 -179.2173 0.4136 0.4358 -179.867 -179.4174 0.2798 -0.4835 179.8188 179.2933 -0.4044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 110370 LenC2= 18406 LenP2D= 56581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00267 0.00448 0.00450 0.00505 0.00577 0.00648 0.00748 0.00872 0.01176 0.01202 0.01338 0.01452 0.01522 0.01797 0.01951 0.02042 0.02046 0.02084 0.02085 0.02091 0.02095 0.02106 0.02111 0.02120 0.02123 0.02133 0.02137 0.02161 0.02196 0.02894 0.03074 0.03497 0.04209 0.04304 0.04656 0.04778 0.05005 0.05060 0.05148 0.05291 0.05434 0.05480 0.05519 0.05677 0.05701 0.06222 0.06301 0.06915 0.08528 0.08587 0.08704 0.08784 0.08840 0.09042 0.09178 0.09376 0.10802 0.11591 0.11790 0.12414 0.12580 0.12657 0.13031 0.13400 0.15048 0.15720 0.15988 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16008 0.16013 0.16033 0.16048 0.16103 0.18340 0.19423 0.21192 0.21749 0.21995 0.22002 0.22006 0.22230 0.22670 0.23113 0.23359 0.24037 0.24505 0.24920 0.25336 0.25587 0.25853 0.27548 0.28046 0.28203 0.28839 0.29358 0.29717 0.30209 0.31265 0.31493 0.32060 0.32113 0.32301 0.32421 0.32447 0.32477 0.32501 0.32554 0.32562 0.32744 0.32888 0.33210 0.33243 0.33257 0.33563 0.34009 0.34056 0.34098 0.34405 0.34782 0.34914 0.34926 0.34944 0.34977 0.35035 0.35063 0.35193 0.35351 0.36795 0.38054 0.38437 0.39773 0.40392 0.41533 0.41618 0.41862 0.43714 0.45221 0.45560 0.45874 0.45959 0.46441 0.47240 0.49335 0.85411 RFO step: Lambda=-2.19367093D-08. 1 2 3 0.00221049 0.00000210 0.00000000 0.00000090 0.00000003 0.00000003 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 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 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 2.38179 2.78231 2.78236 2.65488 2.68302 2.77091 2.79605 2.81029 2.81360 2.88323 2.95776 2.96602 2.93041 2.68533 2.65082 2.66001 2.91407 2.09236 2.08816 2.92906 2.08570 2.08788 2.67861 2.68630 2.09081 2.11144 2.68451 2.07094 2.67893 2.06887 2.08720 2.08876 2.08822 2.90581 2.11442 2.09126 2.90466 2.08815 2.11434 2.67278 2.06702 2.66593 2.06911 2.67286 2.06936 2.07068 2.10077 2.08359 2.08333 2.10039 2.66847 2.07138 2.67316 2.07096 2.07088 1.91238 1.93903 2.14844 2.19547 1.97030 1.97229 1.91853 1.77740 1.95844 1.99765 1.90772 1.89779 1.91787 1.91045 2.28579 2.08619 2.17407 2.22393 1.88503 1.91057 2.23975 2.13227 2.00102 1.87531 1.88026 1.92527 1.90996 1.86682 1.95385 1.85862 1.92104 1.92757 1.90881 1.89262 2.13674 2.07799 2.06845 1.93938 1.88860 1.96451 1.89988 1.90026 1.86893 2.08274 2.10314 2.09729 2.05278 2.12460 2.10572 1.94953 1.94055 1.92138 1.89107 1.88263 1.87617 1.91710 1.94893 1.90194 1.90092 1.90907 1.88533 1.91872 1.91610 1.93698 1.90386 1.90757 1.87994 2.10671 2.09344 2.08299 2.10721 2.08547 2.08982 2.10006 2.09200 2.09112 2.11210 2.08228 2.08877 1.93997 1.91447 1.84196 1.91073 1.94069 1.91502 1.94179 1.84102 1.91484 1.93915 1.91116 1.91483 2.10112 2.08658 2.09548 2.10086 2.08711 2.09519 2.08184 2.10054 2.10077 1.01266 -1.10286 3.11853 -1.00937 -3.11380 1.10813 3.06818 -0.05576 -0.05073 3.10852 0.02328 -3.08130 3.14144 0.03686 -1.74723 0.36107 2.40911 1.42046 -2.75443 -0.70639 2.73783 0.65292 -1.40885 -1.35448 2.84380 0.78203 -3.05506 1.11731 -0.96397 1.00852 -1.10230 3.09961 3.05949 0.96502 -1.11126 -1.00520 -3.09966 1.10724 -0.05005 3.04852 -2.08808 1.01049 1.99409 -1.19053 -3.06018 0.06311 -0.98570 2.13759 1.10798 -2.05192 0.96692 -1.17972 3.09754 -0.99130 -3.13794 1.13932 -3.07260 1.06394 -0.94198 0.12736 -3.01576 2.10121 -1.04190 -2.09461 1.04546 0.02048 3.12778 -3.08377 0.02352 -3.11347 0.02107 -0.01850 3.11603 3.08925 -0.03913 -0.01112 -3.13949 -1.02482 1.09005 -3.11590 1.09470 -3.07361 -0.99637 -3.13922 -1.02434 1.05289 -3.11584 -1.03768 0.99408 1.09953 -3.10550 -1.07374 -0.98200 1.09616 3.12792 3.12168 -0.02998 -0.01839 3.11313 -3.12344 0.05805 0.01669 -3.08501 0.00215 -3.14019 -3.13241 0.00844 -0.00578 -3.13928 3.12275 -0.01076 -1.02094 1.09677 -3.06754 1.11856 -3.04692 -0.92805 -3.10767 -0.98997 1.12891 1.01344 3.05905 -1.10621 3.11532 -1.12226 0.99567 -1.11657 0.92904 3.04696 0.00548 -3.13977 -3.12610 0.01184 -0.00202 -3.13693 3.09957 -0.03534 0.01028 -3.13943 -3.13057 0.00290 0.00947 -3.14092 -3.12845 0.00434 -0.01118 3.13921 3.12370 -0.00909 0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00227 0.00225 0.00218 0.00218 0.00220 0.00213 0.00213 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00003 -0.00003 0.00002 -0.00009 -0.00004 -0.00010 -0.00008 -0.00006 -0.00010 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00008 -0.00005 -0.00010 -0.00016 -0.00013 -0.00018 -0.00011 -0.00008 -0.00013 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 2.38178 2.78236 2.78239 2.65493 2.68300 2.77088 2.79601 2.81026 2.81353 2.88323 2.95787 2.96597 2.93045 2.68531 2.65082 2.66004 2.91409 2.09236 2.08816 2.92903 2.08572 2.08790 2.67863 2.68631 2.09081 2.11146 2.68453 2.07094 2.67894 2.06888 2.08721 2.08877 2.08822 2.90577 2.11443 2.09126 2.90469 2.08816 2.11437 2.67278 2.06702 2.66594 2.06911 2.67287 2.06936 2.07068 2.10078 2.08358 2.08333 2.10040 2.66848 2.07139 2.67317 2.07097 2.07089 1.91228 1.93904 2.14854 2.19535 1.97024 1.97242 1.91858 1.77741 1.95843 1.99771 1.90770 1.89772 1.91789 1.91045 2.28578 2.08620 2.17413 2.22393 1.88497 1.91060 2.23973 2.13226 2.00103 1.87529 1.88028 1.92524 1.90999 1.86681 1.95381 1.85863 1.92105 1.92773 1.90863 1.89268 2.13679 2.07797 2.06843 1.93949 1.88854 1.96448 1.89979 1.90031 1.86895 2.08274 2.10315 2.09727 2.05278 2.12462 2.10570 1.94954 1.94055 1.92136 1.89106 1.88265 1.87618 1.91710 1.94892 1.90193 1.90093 1.90908 1.88534 1.91873 1.91606 1.93700 1.90381 1.90758 1.88001 2.10672 2.09344 2.08299 2.10722 2.08546 2.08982 2.10005 2.09200 2.09114 2.11210 2.08226 2.08879 1.93995 1.91446 1.84194 1.91077 1.94070 1.91501 1.94185 1.84102 1.91483 1.93914 1.91115 1.91481 2.10112 2.08657 2.09548 2.10086 2.08711 2.09520 2.08183 2.10054 2.10078 1.01275 -1.10281 3.11860 -1.00938 -3.11383 1.10814 3.06797 -0.05590 -0.05065 3.10866 0.02337 -3.08116 3.14125 0.03672 -1.74820 0.36027 2.40839 1.41981 -2.75491 -0.70679 2.73862 0.65380 -1.40794 -1.35356 2.84480 0.78306 -3.05492 1.11744 -0.96382 1.00850 -1.10232 3.09960 3.05957 0.96519 -1.11116 -1.00506 -3.09944 1.10740 -0.05012 3.04836 -2.08812 1.01036 1.99396 -1.19074 -3.05998 0.06323 -0.98552 2.13769 1.10813 -2.05184 0.96639 -1.18021 3.09707 -0.99182 -3.13841 1.13886 -3.07304 1.06356 -0.94236 0.12682 -3.01631 2.10067 -1.04246 -2.09520 1.04485 0.02048 3.12773 -3.08370 0.02355 -3.11341 0.02111 -0.01854 3.11598 3.08920 -0.03911 -0.01111 -3.13942 -1.02480 1.09008 -3.11588 1.09468 -3.07362 -0.99640 -3.13925 -1.02437 1.05286 -3.11349 -1.03541 0.99635 1.10178 -3.10331 -1.07156 -0.97980 1.09829 3.13005 3.12171 -0.02997 -0.01836 3.11315 -3.12344 0.05804 0.01667 -3.08503 0.00217 -3.14016 -3.13238 0.00848 -0.00580 -3.13926 3.12266 -0.01080 -1.02103 1.09669 -3.06760 1.11846 -3.04701 -0.92812 -3.10776 -0.99004 1.12885 1.01336 3.05900 -1.10631 3.11516 -1.12238 0.99549 -1.11668 0.92896 3.04683 0.00544 -3.13977 -3.12612 0.01185 -0.00203 -3.13693 3.09957 -0.03533 0.01029 -3.13946 -3.13056 0.00286 0.00948 -3.14090 -3.12847 0.00433 -0.01116 3.13922 3.12371 -0.00910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.008906 0.002210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.491845e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 22 23 7 8 10 12 16 17 6 7 9 11 8 13 14 15 27 28 12 29 30 18 19 31 32 20 33 21 34 35 36 37 22 38 39 23 40 41 24 42 25 43 21 44 45 46 47 48 49 26 50 26 51 52 1.2604 1.4723 1.4724 1.4049 1.4198 1.4663 1.4796 1.4871 1.4889 1.5257 1.5652 1.5695 1.5507 1.421 1.4028 1.4076 1.5421 1.1072 1.105 1.55 1.1037 1.1049 1.4175 1.4215 1.1064 1.1173 1.4206 1.0959 1.4176 1.0948 1.1045 1.1053 1.105 1.5377 1.1189 1.1066 1.5371 1.105 1.1189 1.4144 1.0938 1.4108 1.0949 1.4144 1.0951 1.0958 1.1117 1.1026 1.1025 1.1115 1.4121 1.0961 1.4146 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 22 7 7 8 12 12 16 6 6 6 7 7 9 5 5 8 1 1 3 3 3 6 5 5 5 15 15 27 3 3 3 12 12 29 5 5 18 4 4 4 10 10 31 6 6 20 8 8 21 9 9 9 35 35 36 4 4 4 22 22 38 4 4 4 23 23 40 11 11 24 11 11 25 13 13 21 14 14 20 2 2 2 16 16 46 2 2 2 17 17 48 18 18 26 19 19 26 24 24 25 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 23 8 10 10 16 17 17 7 9 11 9 11 11 8 13 13 3 5 5 6 14 14 15 27 28 27 28 28 12 29 30 29 30 30 18 19 19 10 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 22 38 39 38 39 39 23 40 41 40 41 41 24 42 42 25 43 43 21 44 44 20 45 45 16 46 47 46 47 47 17 48 49 48 49 49 26 50 50 26 51 51 25 52 52 109.5713 111.098 123.0965 125.7913 112.8901 113.004 109.9235 101.8378 112.2106 114.4568 109.3042 108.7356 109.8857 109.4608 130.966 119.5298 124.5651 127.4219 108.0042 109.4675 128.3281 122.1701 114.6499 107.4474 107.7308 110.3101 109.4327 106.9609 111.9476 106.4911 110.0672 110.4418 109.3667 108.4391 122.4263 119.0601 118.5135 111.1185 108.2088 112.558 108.855 108.8772 107.0819 119.3321 120.5009 120.1658 117.6159 121.7307 120.649 111.6999 111.1852 110.0872 108.3502 107.8669 107.4969 109.8416 111.6653 108.9731 108.9147 109.3818 108.0216 109.9347 109.7843 110.9807 109.0834 109.2959 107.7128 120.7054 119.9454 119.3468 120.7341 119.4886 119.7381 120.3244 119.863 119.8126 121.0145 119.3059 119.678 111.1519 109.6908 105.5365 109.4768 111.1935 109.7226 111.2562 105.4827 109.7123 111.1054 109.5015 109.7118 120.3852 119.5523 120.0622 120.3705 119.5828 120.0456 119.2808 120.3518 120.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 22 22 22 8 8 10 10 7 7 10 10 7 7 7 8 8 8 16 16 16 17 17 17 12 12 12 17 17 17 12 12 12 16 16 16 7 7 9 9 11 11 6 6 9 9 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 5 5 13 13 5 5 8 8 3 3 6 6 5 5 5 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 19 19 5 5 18 18 6 6 33 33 8 8 34 34 4 4 4 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 11 11 42 42 11 11 43 43 13 13 44 44 18 18 50 50 19 19 51 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 22 22 22 23 23 23 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 26 26 26 16 46 47 17 48 49 1 5 1 5 6 14 6 14 12 29 30 12 29 30 10 31 32 10 31 32 22 38 39 22 38 39 23 40 41 23 40 41 8 13 8 13 8 13 1 3 1 3 1 3 15 27 28 15 27 28 15 27 28 18 19 18 19 18 19 3 14 3 14 20 33 20 33 21 34 21 34 35 36 37 35 36 37 35 36 37 4 31 32 4 31 32 4 31 32 24 42 24 42 25 43 25 43 21 44 21 44 20 45 20 45 2 46 47 2 46 47 2 46 47 2 48 49 2 48 49 2 48 49 26 50 26 50 26 51 26 51 14 45 14 45 25 52 25 52 24 52 24 58.0213 -63.189 178.6786 -57.8324 -178.4078 63.4914 175.7937 -3.1949 -2.9064 178.1051 1.3338 -176.5456 179.9913 2.1118 -100.109 20.6878 138.0318 81.3862 -157.817 -40.473 156.8661 37.4098 -80.7213 -77.6058 162.9379 44.8069 -175.0418 64.0169 -55.2312 57.784 -63.1572 177.5946 175.2957 55.2918 -63.6702 -57.5938 -177.5977 63.4403 -2.8675 174.6673 -119.638 57.8967 114.2528 -68.2125 -175.3352 3.616 -56.4764 122.4748 63.4825 -117.5663 55.4003 -67.5933 177.4757 -56.7974 -179.791 65.278 -176.0471 60.9593 -53.9716 7.2971 -172.7902 120.3907 -59.6966 -120.0121 59.9005 1.1737 179.2085 -176.6871 1.3478 -178.3885 1.207 -1.0601 178.5354 177.0009 -2.2418 -0.6371 -179.8797 -58.718 62.4554 -178.5278 62.7218 -176.1047 -57.088 -179.8638 -58.6903 60.3264 -178.5243 -59.4545 56.9565 62.9984 -177.9318 -61.5208 -56.2642 62.8056 179.2166 178.8592 -1.718 -1.0539 178.3689 -178.96 3.326 0.9561 -176.7579 0.123 -179.9195 -179.4739 0.4837 -0.3311 -179.8677 178.9202 -0.6165 -58.4953 62.8403 -175.7571 64.0887 -174.5757 -53.1731 -178.0565 -56.721 64.6816 58.0659 175.2709 -63.381 178.4945 -64.3006 57.0475 -63.9749 53.2301 174.5782 0.3137 -179.8955 -179.1125 0.6783 -0.1158 -179.7329 177.5925 -2.0245 0.5891 -179.876 -179.3685 0.1664 0.5426 -179.9614 -179.2471 0.2489 -0.6403 179.8638 178.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 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0.01927 0.02240 -0.02110 0.01429 0.00427 -0.01907 0.01758 0.05257 -0.00778 -0.02228 0.01145 0.00142 -0.01633 0.02999 -0.00823 -0.08026 0.01649 0.01999 0.01158 0.01336 0.06302 0.01237 0.01132 0.09655 0.05667 -0.06339 -0.02618 0.03281 -0.05323 -0.01105 0.01766 0.01428 0.00835 0.06228 -0.03276 -0.03920 -0.06085 -0.02181 -0.01388 -0.03439 -0.01780 0.06626 0.02469 -0.00638 0.01172 -0.05180 -0.03975 -0.07034 0.05115 0.01667 0.09539 0.05165 0.08053 0.01002 0.05245 -0.03653 -0.01009 -0.06465 -0.01083 -0.00292 -0.02584 0.09163 0.00116 -0.14869 0.07209 -0.05851 -0.02304 0.01559 -0.07888 -0.12005 -0.05215 0.13469 -0.49949 0.17564 -0.30619 -0.76334 -0.15376 0.49152 -0.22681 0.27291 -0.15466 0.01942 -0.03740 0.01351 -0.19110 0.18040 -0.04979 -0.53954 0.30858 0.02376 -0.32591 -0.07083 0.18401 0.00180 -0.03328 -0.42729 0.48092 -0.00648 0.00178 0.03282 0.01647 0.00984 -0.00126 -0.00754 -0.00134 0.00042 0.00163 0.00373 -0.00661 -0.00216 0.00667 -0.00709 0.00063 -0.00044 -0.00079 0.00124 -0.00090 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0.62269 0.13660 -0.53912 -0.05790 -0.05339 0.01165 0.18354 -0.36984 -0.09709 -0.52444 -0.49883 -0.22431 0.06852 -0.45809 0.12977 0.23458 0.40706 0.01143 -0.00365 -0.15249 -0.20827 0.08555 0.54338 -0.06444 -0.03741 0.38557 0.03730 0.56420 0.47153 0.30326 -0.34045 1.34447 -0.54711 0.91026 2.00581 0.41955 -1.28420 0.72641 -0.77931 0.70875 -0.24462 -0.03272 -0.17215 0.85018 -0.83284 0.21896 1.93986 -1.40490 -0.03125 1.13050 0.42396 -1.03149 -0.04677 0.29683 1.31987 -1.28474 0.02935 0.00227 -0.03359 -0.07579 -0.05739 0.00853 0.06996 0.00960 -0.00621 -0.01996 -0.03178 0.06213 0.01998 -0.05937 0.05494 0.00244 0.00115 -0.00975 0.01280 0.03948 0.00736 -0.03565 -0.08334 -0.01401 0.00193 -0.00081 -0.01255 0.00009 -0.00003 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.8414 2.2549 1.3635 2.7662 -160.9900 -150.1808 -150.5394 6.5864 -1.9091 2.0363 -7.0866 3.7226 3.3640 6.5864 -1.9091 2.0363 -164.1826 -18.9111 16.0874 -40.9394 54.1365 5.5505 -6.0540 -4.2681 21.5012 16.9767 -11411.4994 -3113.5499 -1717.2314 691.6364 87.7858 394.2146 99.2878 89.5229 -39.4023 -2228.9786 -1778.6881 -809.7822 62.0481 -35.8771 90.0482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:15,9,26,24,25,20,21,18,19,13,14,12,10,16,17,22,23,11,6,8,7,5,4,3,1,2/E:(4,5)(8,9)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCC3C3C3CCC3CC3C3CCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s3s6;s5;s3;s5;s4s10;s6;s8;s9;s4;s4;s11;s11;s13;s14s20;s2s16;s2s17;s18;s19;s24s25;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2900710 0.1122495 0.0995470 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= 297 297 298 298 298 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 110370 LenC2= 18335 LenP2D= 56284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.96352450080 -1111.97534661636 -0.011822115565 -1112.23802031905 -0.262673702690 -1112.28214888334 -0.044128564290 -1112.39467653639 -0.112527653048 -1112.39732317307 -0.002646636679 -1112.39779130195 -0.000468128882 -1112.39790444479 -0.000113142841 -1112.39791256016 -0.000008115367 -1112.39782405593 0.000088504232 -1112.39783233332 -0.000008277390 -1112.39783016264 0.000002170681 -1112.39783279758 -0.000002634943 -1112.39783282858 -0.000000030995 -1112.39783282930 -0.000000000719 -1112.39783282952 -0.000000000226 -1112.39783282959 -0.000000000070 -1112.39783283 17 1.107581209937e+03 -7.222317177708e+03 2.685704984914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31026498e-01 8.87132901e-01 5.36458322e-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 8 8 7 7 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 0.009502989 -0.060283308 -0.044563202 0.012458366 -0.013761186 0.005070084 -0.004476309 0.003391824 0.001835801 -0.006598770 -0.011490847 0.014493899 0.008761331 0.004240559 -0.000646319 0.013305970 -0.008903628 -0.006450454 0.002336868 0.062080963 0.039851447 -0.010476056 -0.016197199 -0.009055071 -0.009092152 -0.003798648 -0.006237504 -0.009234635 -0.000363286 -0.004463334 0.001919597 0.001718275 -0.001400692 0.007391529 0.008877746 -0.005668290 -0.006980272 0.002716887 0.002823029 0.007080777 0.001097588 -0.000099398 0.001435537 0.005174815 -0.005174441 0.002647279 0.010447707 -0.004129673 -0.000250550 0.008961503 -0.009852352 -0.000289120 0.006351395 0.006877970 0.000914952 -0.002720750 -0.010563385 -0.010553255 0.006690889 0.004124173 0.008735363 0.007652790 0.004289363 0.001702664 -0.001112052 0.010961112 -0.001031336 -0.009481355 -0.004678264 -0.002456663 0.001957594 0.008860153 -0.001377680 -0.008467420 -0.003401690 -0.004453956 -0.008132307 0.005497730 0.001022068 -0.000268612 0.000985578 0.001467295 0.001560122 0.002331383 -0.003571264 0.003499058 0.006615668 -0.002220217 -0.004551816 0.003376554 0.003243541 -0.000101188 -0.003593620 0.000853070 -0.002623933 -0.001519869 -0.004451832 -0.000263901 0.000027278 0.006053792 0.001108528 -0.000313420 0.000259990 0.003914277 0.002554502 0.004183024 -0.002828565 -0.002257713 -0.004098159 0.000582967 -0.003958644 -0.000645716 -0.003972618 -0.000236602 0.000535221 -0.001489793 -0.001668710 0.002631872 -0.000329139 0.002187618 -0.000170621 -0.000946298 0.004249950 0.001084235 0.002558438 0.000033304 0.000253611 0.000139645 -0.000090064 -0.002205542 0.003947470 0.002553022 0.001275485 0.003190271 0.001807460 -0.002053016 0.006325919 0.000463985 -0.002530952 0.006560278 0.002814839 -0.004625897 0.001507185 -0.005800924 -0.003176685 0.003124602 -0.004892080 -0.001299279 0.000807509 0.004766835 -0.000540103 -0.004201042 -0.001885091 -0.002196387 -0.003897915 0.003148070 0.062080963 0.009945388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.41091990845 -1112.41093387566 -0.000013967213 -1112.41093349389 0.000000381775 -1112.41093396744 -0.000000473550 -1112.41093397808 -0.000000010643 -1112.41093398331 -0.000000005232 -1112.41093398390 -0.000000000592 -1112.41093398399 -0.000000000093 -1112.41093398399 0.000000000006 -1112.41093398 9 1.106765494554e+03 -7.183447793662e+03 2.666718916179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V -18.758353 -18.746544 -14.050606 -13.999933 -10.003693 -9.955501 -9.941089 -9.940067 -9.939243 -9.937538 -9.929861 -9.925599 -9.923108 -9.919307 -9.918933 -9.917506 -9.916819 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85924 0.96903 0.83617 1.29460 1.07882 1.04870 0.40919 0.25616 0.30626 1.13234 0.85942 0.94578 0.88278 1.24179 1.14720 1.04449 0.43264 0.33356 0.21489 1.15920 0.83094 0.81831 0.74940 0.96467 1.02066 1.09377 0.07659 0.17959 0.32367 1.15952 0.83076 0.83811 0.78231 0.90702 1.09303 0.97438 0.10434 0.26787 0.14747 1.17424 0.81363 0.71239 0.68837 0.87090 0.87513 0.88491 0.01900 -0.02996 0.02617 1.17428 0.81377 0.74415 0.43957 0.90463 0.88561 0.83234 -0.14499 -0.04092 0.15626 1.17452 0.81386 0.78580 0.30099 0.88968 0.82321 0.78271 0.13248 0.10900 0.13041 1.17435 0.81380 0.76292 0.34731 0.92204 0.85149 0.81704 -0.05296 0.00441 0.10977 1.17430 0.81415 0.72523 0.63797 0.88036 0.91465 0.86341 0.16198 0.15087 0.09809 1.17433 0.81418 0.73302 0.65951 0.75611 0.95038 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1.17438 0.81415 0.74679 0.60192 0.85047 0.97377 0.77578 0.08751 0.21668 0.08744 1.17438 0.81408 0.75419 0.51814 0.78738 0.90999 0.92620 0.22024 -0.02063 0.16979 1.17438 0.81407 0.75347 0.52926 0.78472 0.93102 0.90855 0.20380 0.16535 0.00768 1.17438 0.81412 0.75486 0.52707 0.79061 0.92033 0.91132 0.22549 0.08325 0.04307 0.51320 0.26749 0.51187 0.25602 0.50623 0.24333 0.50798 0.25864 0.51404 0.25629 0.51263 0.26085 0.51917 0.21475 0.51869 0.22732 0.51312 0.25029 0.51423 0.25263 0.51399 0.26429 0.51231 0.28753 0.51280 0.27823 0.51305 0.27817 0.51136 0.28367 0.51908 0.21581 0.51314 0.21524 0.51928 0.24927 0.51842 0.25360 0.51532 0.29056 0.51574 0.27065 0.51547 0.26908 0.51545 0.28833 0.51995 0.25213 0.51963 0.25062 0.51986 0.24854 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 O O N N 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 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13250 0.85917 0.97200 0.86041 1.29439 1.05156 1.03484 0.42909 0.27851 0.32451 1.13243 0.85935 0.95024 0.90133 1.23240 1.14670 1.02136 0.43170 0.35141 0.21870 1.15918 0.83095 0.82006 0.73388 0.97329 1.02293 1.09483 0.06928 0.16914 0.32006 1.15940 0.83090 0.82988 0.75378 0.92098 1.11895 0.96870 0.10094 0.27806 0.13112 1.17429 0.81365 0.71042 0.70828 0.86630 0.86421 0.87578 0.01831 -0.02243 0.03340 1.17430 0.81380 0.74353 0.45355 0.90433 0.88262 0.82739 -0.14759 -0.04526 0.15685 1.17456 0.81390 0.78458 0.31738 0.88539 0.81245 0.77386 0.13054 0.10779 0.13216 1.17435 0.81381 0.76224 0.35756 0.92120 0.84908 0.81839 -0.05752 -0.00303 0.12287 1.17433 0.81416 0.72559 0.64425 0.87671 0.91619 0.85183 0.16549 0.14924 0.09082 1.17429 0.81418 0.73262 0.65695 0.75989 0.95829 0.92933 0.05772 0.21451 0.13629 1.17441 0.81381 0.75050 0.42990 0.78622 0.88567 0.89945 0.16948 -0.13593 -0.19573 1.17434 0.81417 0.73395 0.63102 0.79674 0.93416 0.89912 0.03005 0.22455 0.11632 1.17436 0.81400 0.74995 0.55824 0.94399 0.87802 0.79924 0.23491 0.06923 0.19620 1.17431 0.81407 0.74545 0.54179 0.93852 0.87347 0.82455 0.16138 0.07698 0.20762 1.17423 0.81433 0.72212 0.70542 0.91635 0.90045 0.89536 0.20987 0.19020 0.18020 1.17433 0.81420 0.73439 0.60824 0.86299 0.94464 0.82629 0.05745 0.21374 0.11233 1.17432 0.81420 0.73378 0.61379 0.89681 0.84721 0.89470 0.06954 0.13144 0.15543 1.17438 0.81397 0.75143 0.56900 0.78663 0.92855 0.90076 0.21104 0.17737 0.09341 1.17437 0.81400 0.75222 0.55677 0.78414 0.89682 0.93637 0.18229 0.04397 0.22219 1.17439 0.81416 0.75098 0.53593 0.91384 0.88604 0.81049 0.01810 0.13493 0.22536 1.17442 0.81412 0.75412 0.55170 0.91572 0.88680 0.79700 -0.01625 0.14083 0.20689 1.17441 0.81414 0.74436 0.61262 0.89747 0.81544 0.87327 0.11691 0.12175 0.14433 1.17441 0.81415 0.74430 0.61538 0.83932 0.97015 0.77764 0.08406 0.20794 0.09536 1.17441 0.81412 0.75407 0.52934 0.78378 0.89859 0.92271 0.21880 -0.01338 0.16282 1.17441 0.81411 0.75348 0.53915 0.78162 0.92113 0.90288 0.20979 0.16149 0.00418 1.17442 0.81415 0.75478 0.53889 0.78647 0.91017 0.90631 0.22784 0.08686 0.04198 0.51360 0.26892 0.51366 0.25446 0.51024 0.23308 0.51154 0.25844 0.51648 0.25962 0.51051 0.27264 0.51567 0.22630 0.51463 0.23753 0.51033 0.25884 0.51064 0.25670 0.51037 0.27132 0.50958 0.29474 0.51419 0.27635 0.51519 0.27389 0.50892 0.29091 0.51651 0.22550 0.51283 0.22133 0.51559 0.25550 0.51561 0.25818 0.51197 0.29697 0.51568 0.26959 0.51555 0.26751 0.51210 0.29562 0.51637 0.25981 0.51628 0.25834 0.51609 0.25611 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 O O N N 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 -0.236976 -0.245628 -0.193588 -0.092709 -0.042221 0.236490 0.067383 0.241046 -0.408605 -0.434050 0.422215 -0.354415 -0.418147 -0.358136 -0.708523 -0.348603 -0.331227 -0.406544 -0.363127 -0.264225 -0.225348 -0.314690 -0.322704 -0.245251 -0.262236 -0.241876 0.217483 0.231880 0.256683 0.230023 0.223902 0.216847 0.258027 0.247838 0.230826 0.232660 0.218309 0.195679 0.209462 0.210917 0.200172 0.257989 0.265844 0.228917 0.226216 0.191065 0.214732 0.216946 0.192280 0.223826 0.225373 0.227801 0.00000 -3.95039113e-01 1.09894123e+00 5.96389575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0041 2.7932 1.5159 3.3329 -162.1743 -150.3633 -150.2285 8.1479 -1.3797 1.9275 -7.9189 3.8920 4.0269 8.1479 -1.3797 1.9275 -175.6851 -11.5344 13.3238 -49.0199 60.7210 9.4098 -3.3817 -5.3505 22.6755 16.3688 -11695.6788 -3167.4634 -1766.5714 771.8346 154.1669 423.8468 113.2395 103.6585 -36.6850 -2285.4543 -1789.3209 -828.4964 55.5548 -33.7741 92.7325 0 -1112.410934 3.175E-9 1.09E-5 -5.8875194,2.8936373,2.9938821,6.0577921,-1.0258098,1.4330275 C01 [X(C22H26N2O2)] -0.3950391 1.0989412 0.5963896 @ 0.000010975 -0.000025786 -0.000029251 0.000009873 -0.000002046 0.000006949 0.000018372 0.000037294 0.000014538 0.000017150 0.000008406 -0.000024953 -0.000025688 0.000040244 0.000020549 0.000010760 0.000007753 -0.000001337 -0.000002231 0.000000635 0.000004550 0.000003364 -0.000042134 -0.000018700 0.000002342 -0.000012639 -0.000011059 -0.000017130 -0.000011198 0.000000022 0.000001390 -0.000012802 0.000002935 -0.000040774 0.000001682 0.000017694 -0.000000308 -0.000002540 -0.000005890 0.000000349 0.000011885 0.000009766 0.000006896 0.000013200 -0.000001434 -0.000006205 -0.000007943 0.000029679 -0.000012093 -0.000016923 -0.000006485 -0.000009024 -0.000003677 0.000000672 -0.000006965 -0.000001629 -0.000000371 0.000000116 0.000005320 0.000003648 0.000000516 -0.000007375 0.000002665 -0.000013590 -0.000021388 -0.000021378 0.000000047 0.000002667 0.000025436 -0.000000229 -0.000007743 -0.000009643 0.000000430 0.000008340 -0.000005068 -0.000001113 0.000003408 -0.000001059 0.000002506 0.000004702 0.000001496 0.000003075 -0.000000173 0.000002340 -0.000005681 -0.000000506 -0.000003935 0.000016752 0.000002663 0.000008970 0.000003557 0.000003982 -0.000001354 0.000016323 -0.000002431 -0.000000368 0.000002849 0.000005203 0.000000889 -0.000000638 0.000003349 0.000005690 0.000003049 0.000005405 0.000004814 -0.000001697 0.000003224 0.000003324 0.000000100 0.000004034 0.000005115 -0.000005788 -0.000005019 -0.000005922 0.000001286 -0.000003310 -0.000002501 0.000004007 0.000009453 -0.000001955 0.000000501 -0.000000605 0.000006352 0.000001851 -0.000005782 -0.000000897 0.000000303 0.000003593 -0.000004529 -0.000001200 -0.000004430 0.000002487 0.000005289 -0.000003486 0.000002100 0.000003366 0.000006156 0.000002027 0.000000630 -0.000003394 -0.000004552 0.000001919 0.000003686 0.000001053 0.000004264 0.000005371 -0.000005160 -0.000001421 0.000000104 -0.000003835 -0.000000381 0.000002147 -0.000006779 -0.000002055 0.000001056 -0.000007346 324.24759999999975 AuxInfo=1/0/N:15,9,26,24,25,20,21,18,19,13,14,12,10,16,17,22,23,11,6,8,7,5,4,3,1,2/E:(4,5)(8,9)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCC3C3C3CCC3CC3C3CCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s3s6;s5;s3;s5;s4s10;s6;s8;s9;s4;s4;s11;s11;s13;s14s20;s2s16;s2s17;s18;s19;s24s25;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216143 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:15,9,26,24,25,20,21,18,19,13,14,12,10,16,17,22,23,11,6,8,7,5,4,3,1,2/E:(4,5)(8,9)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCC3C3C3CCC3CC3C3CCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s3s6;s5;s3;s5;s4s10;s6;s8;s9;s4;s4;s11;s11;s13;s14s20;s2s16;s2s17;s18;s19;s24s25;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20047.inp" -scrdir="/scratch/" chk=000216143-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 000216143 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 16 16 14 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000067 0.074134 0.024015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.184504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2297.5524626684 312 728 312 94 94 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 52 52 52 1.00e+00 60 F C22H26N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:15,9,26,24,25,20,21,18,19,13,14,12,10,16,17,22,23,11,6,8,7,5,4,3,1,2/E:(4,5)(8,9)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCC3C3C3CCC3CC3C3CCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s3s6;s5;s3;s5;s4s10;s6;s8;s9;s4;s4;s11;s11;s13;s14s20;s2s16;s2s17;s18;s19;s24s25;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2900710 0.1122495 0.0995470 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= 110370 LenC2= 18335 LenP2D= 56284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.99082114552 -1111.94858097751 0.042240168008 -1112.23459311080 -0.286012133286 -1112.29482561159 -0.060232500795 -1112.40574109539 -0.110915483802 -1112.41019821030 -0.004457114910 -1112.41090133962 -0.000703129318 -1112.41106390298 -0.000162563354 -1112.41107321344 -0.000009310461 -1112.41088962623 0.000183587210 -1112.41089748971 -0.000007863479 -1112.41089626794 0.000001221762 -1112.41089785686 -0.000001588915 -1112.41089788213 -0.000000025267 -1112.41089788336 -0.000000001229 -1112.41089788349 -0.000000000137 -1112.41089788366 -0.000000000171 -1112.41089788 17 1.106765568066e+03 -7.183447903420e+03 2.666718974803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 720000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.79D+02 9.29D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.07D+02 2.22D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 3.64D-01 4.23D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.33D-04 6.13D-04. 96 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.96D-08 1.46D-05. 7 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.69D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.28D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 730 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.482 -14.528 268.789 -15.511 -25.164 220.146 410.329 -21.081 509.632 -46.066 -97.339 417.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11575.800S 2017-11-23T00:13:13.000+01:00 -18.75836 -18.74655 -14.05060 -13.99994 -10.00368 -9.95551 -9.94109 -9.94008 -9.93924 -9.93752 -9.92986 -9.92560 -9.92311 -9.91929 -9.91894 -9.91752 -9.91683 -9.91553 -9.91088 -9.90393 -9.90367 -9.90338 -9.90270 -9.90167 -9.89829 -9.88212 -0.96120 -0.93207 -0.89096 -0.84488 -0.79045 -0.77470 -0.74689 -0.70725 -0.69966 -0.68620 -0.67593 -0.67150 -0.66842 -0.64128 -0.61857 -0.58839 -0.57551 -0.56933 -0.55071 -0.54195 -0.53943 -0.51902 -0.50804 -0.50561 -0.47419 -0.45871 -0.45195 -0.44817 -0.43053 -0.42136 -0.42110 -0.41456 -0.41321 -0.40910 -0.40512 -0.40040 -0.39385 -0.38728 -0.38427 -0.37772 -0.36962 -0.36815 -0.36156 -0.35620 -0.35192 -0.34760 -0.33868 -0.33473 -0.32916 -0.32527 -0.32400 -0.32003 -0.31563 -0.31498 -0.30302 -0.30072 -0.29813 -0.29245 -0.28609 -0.27039 -0.25667 -0.23374 -0.22538 -0.22097 -0.20925 -0.20396 -0.19413 -0.17513 -0.05745 -0.04880 -0.03591 -0.03276 -0.01065 0.04693 0.07095 0.07617 0.08609 0.09143 0.09257 0.09409 0.09617 0.09986 0.10203 0.10617 0.10791 0.11261 0.11670 0.12912 0.13023 0.13415 0.13437 0.13663 0.13983 0.14208 0.14764 0.14874 0.15526 0.16044 0.16296 0.16446 0.16825 0.17016 0.17409 0.17674 0.18178 0.18654 0.18905 0.19347 0.19920 0.20033 0.20668 0.20739 0.20869 0.21215 0.21611 0.22208 0.22593 0.22908 0.24139 0.24363 0.24680 0.25589 0.25833 0.26485 0.27168 0.28082 0.28441 0.29050 0.29512 0.29719 0.30323 0.30538 0.31290 0.31543 0.31778 0.32089 0.32598 0.33551 0.33939 0.34153 0.34789 0.35193 0.35727 0.35984 0.36368 0.36631 0.36962 0.37490 0.37571 0.37704 0.37884 0.38717 0.39068 0.40163 0.40550 0.41075 0.41277 0.41883 0.42693 0.42843 0.43509 0.44040 0.44741 0.45074 0.46039 0.46431 0.46829 0.47572 0.47952 0.49185 0.49696 0.50243 0.50539 0.51311 0.52577 0.52876 0.54130 0.55529 0.55972 0.56438 0.58141 0.60092 0.60183 0.61477 0.61714 0.62921 0.63822 0.64239 0.64591 0.66269 0.67205 0.68605 0.69512 0.70293 0.72034 0.73184 0.74248 0.75126 0.76978 0.80766 0.83137 0.83336 0.84599 0.85522 0.86611 0.87434 0.89745 0.90159 0.90379 0.90764 0.91646 0.92711 0.93392 0.94682 0.95046 0.96112 0.96605 0.97192 0.98128 0.99518 0.99763 1.01192 1.02032 1.03425 1.04584 1.05851 1.07227 1.07370 1.08169 1.10413 1.11510 1.11654 1.12467 1.13507 1.14027 1.14686 1.15370 1.16258 1.18057 1.18730 1.19578 1.20004 1.22356 1.23754 1.25702 1.28541 1.30247 1.31157 1.32905 1.34951 1.38712 1.38799 1.44332 1.48478 1.49056 1.51410 1.53148 1.59482 1.70762 1.76984 22.29861 22.40403 22.46249 22.48628 22.53221 22.54905 22.55696 22.56187 22.57899 22.58933 22.59388 22.59684 22.63830 22.64873 22.65598 22.67064 22.67738 22.69430 22.71441 22.77077 22.79224 22.79791 31.53029 31.54871 41.52309 41.58490 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 O O N N 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 -0.236976 -0.245660 -0.193533 -0.092811 -0.041750 0.236207 0.067297 0.240835 -0.408750 -0.434076 0.422549 -0.354535 -0.418096 -0.358094 -0.708531 -0.348581 -0.331057 -0.406625 -0.363230 -0.264218 -0.225301 -0.314575 -0.322751 -0.245333 -0.262215 -0.241922 0.217486 0.231884 0.256663 0.230046 0.223932 0.216865 0.258035 0.247903 0.230818 0.232653 0.218310 0.195663 0.209470 0.210895 0.200173 0.257958 0.265845 0.228917 0.226209 0.191048 0.214711 0.216954 0.192279 0.223837 0.225361 0.227815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.236976 -0.245660 -0.193533 -0.092811 -0.041750 0.236207 0.067297 0.240835 0.040620 0.052633 0.422549 0.086262 -0.160060 -0.110191 -0.026750 0.056552 0.080011 -0.148667 -0.097385 -0.035300 0.000908 0.091184 0.086482 -0.021495 -0.036855 -0.014107 0.00000 5.10433924e-01 1.05513190e+00 -5.88112292e-01 2.59481917e+02 -1.45283611e+01 2.68789225e+02 -1.55106365e+01 -2.51636221e+01 2.20146312e+02 -5.0580 -0.0008 -0.0006 -0.0005 0.3833 4.8911 14.3592 25.7692 30.1338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7074 25.6588 29.5299 41.4047 55.2291 73.8746 80.9806 90.5895 108.9167 111.9945 142.5687 160.7435 183.2109 204.9735 224.7676 236.4258 263.4690 267.7083 270.8941 287.4050 317.3902 323.8781 326.6174 357.2266 382.3027 404.4320 406.2843 431.7373 467.0134 469.8059 481.0185 489.2531 504.5373 562.4450 578.6808 611.9290 617.0761 626.7417 653.6269 687.7051 699.7635 706.6927 740.3329 755.3378 761.1139 769.9821 776.2973 784.2511 810.0684 834.2552 842.1113 853.5522 864.0178 894.8742 900.6365 917.9296 921.2445 943.1441 951.8329 976.2949 981.0457 990.3846 996.4196 999.4018 1021.4879 1026.3855 1029.1333 1031.9459 1045.8344 1054.2894 1059.1611 1075.7727 1080.2966 1083.6527 1092.3794 1109.4773 1113.2599 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