Gaussian 09 GINC-KIMIK2029 CBGUSER 000290000 EM64L-G09RevD.01 12-Apr-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 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,24,23,22,21,9,10,11,12,14,15,17,16,19,7,18,13,20,8,6,5,4,3,1,2/E:(7,8)(9,10)(11,12)(25,26)/CRV:3.3,4.3,5.3,6.3,13.3,15.3,17.3,18.3,19.3,23.1/rA:52OOOO1NNCCCCCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s5s9;s5s10;s6s8;s1;s2s14;s5;s13;s6;s17s18;s3s4s16;s18;s19;s21;s22s23;s3;s25;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s6;s17;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11101.inp" -scrdir="/scratch/" chk=000290000.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 000290000 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 25 25 26 26 26 8 14 8 15 20 25 20 11 12 16 13 18 42 8 9 10 27 13 11 28 29 12 30 31 32 33 34 35 17 15 36 37 38 39 20 40 41 19 43 19 21 22 23 44 24 45 24 46 47 26 48 49 50 51 52 1.4405 1.4485 1.4551 1.4498 1.3736 1.4628 1.2074 1.5013 1.5017 1.4942 1.412 1.4017 1.0033 1.5408 1.5369 1.5366 1.1203 1.5032 1.5369 1.1062 1.1106 1.5347 1.1108 1.1071 1.1126 1.1111 1.1104 1.1176 1.3851 1.536 1.1027 1.1015 1.1019 1.1014 1.5196 1.1166 1.1129 1.4379 1.072 1.4384 1.4111 1.4089 1.3823 1.0841 1.3831 1.0876 1.4215 1.0893 1.0879 1.5147 1.1047 1.1051 1.097 1.1008 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 8 8 20 11 11 12 13 13 18 8 8 8 9 9 10 1 1 1 2 2 7 7 7 7 11 11 28 7 7 7 12 12 30 5 5 5 9 9 32 5 5 5 10 10 34 6 6 8 1 1 1 15 15 36 2 2 2 14 14 38 5 5 5 20 20 40 13 13 19 6 6 19 17 17 18 3 3 4 18 18 23 19 19 24 21 21 24 22 22 23 3 3 3 26 26 48 25 25 25 50 50 51 1 2 3 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 15 25 12 16 16 18 42 42 9 10 27 10 27 27 2 7 13 7 13 13 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 8 17 17 15 36 37 36 37 37 14 38 39 38 39 39 20 40 41 40 41 41 19 43 43 19 21 21 18 22 22 4 16 16 23 44 44 24 45 45 24 46 46 23 47 47 26 48 49 48 49 49 50 51 52 51 52 52 108.777 109.1401 118.31 111.6774 110.3743 110.8916 108.1073 124.3946 127.4407 111.0916 111.1608 106.4424 109.5057 109.3173 109.2525 104.8784 107.3849 110.3966 107.5599 108.5587 117.3281 110.3461 110.3385 109.8933 110.0245 109.3239 106.8464 110.3346 110.0617 110.3462 109.4457 110.1498 106.4257 109.4565 107.8573 112.8782 109.1813 110.0731 107.2931 109.5772 112.9002 107.5058 110.3045 109.4293 107.0103 120.4579 109.7499 129.7921 104.8158 107.6573 104.3504 113.572 114.7627 110.8085 105.3297 104.8576 106.9366 114.3006 113.7628 110.8081 107.1805 109.8742 114.9143 109.2796 108.5701 106.9333 107.343 126.8887 125.767 107.5529 130.4658 121.9809 107.246 133.7408 119.0131 122.674 108.0635 129.2199 117.1049 120.9559 121.9391 118.7618 119.7277 121.5104 121.6918 119.8928 118.4154 121.4474 120.1247 118.4278 109.9683 108.4167 100.8422 112.6661 113.3508 110.8648 111.6312 111.0341 111.4433 107.2683 107.831 107.4213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 15 15 15 8 8 8 25 25 20 20 20 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 18 18 42 42 13 13 42 42 9 9 9 10 10 10 27 27 27 8 8 8 10 10 10 27 27 27 8 8 8 9 9 9 27 27 27 1 1 2 2 7 7 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 8 8 1 1 1 36 36 36 37 37 37 5 5 40 40 41 41 13 13 43 43 6 6 21 21 6 6 19 19 17 17 18 18 18 18 44 44 19 19 45 45 21 21 46 46 3 3 3 48 48 48 49 49 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 8 8 8 14 14 14 8 8 8 15 15 15 20 20 25 25 25 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 2 7 13 15 36 37 1 7 13 14 38 39 4 16 26 48 49 9 32 33 9 32 33 10 34 35 10 34 35 20 40 41 20 40 41 8 17 8 17 19 21 19 21 1 2 13 1 2 13 1 2 13 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 6 17 6 17 6 17 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 19 43 19 43 2 38 39 2 38 39 2 38 39 3 4 3 4 3 4 18 22 18 22 17 22 17 22 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 50 51 52 50 51 52 50 51 52 -27.5448 -141.7679 89.2073 21.2414 -99.9771 142.2315 23.0003 137.1007 -95.007 -10.0414 -130.9845 111.3068 -1.9804 -179.8098 77.5358 -46.0461 -162.5326 59.5258 178.205 -63.4411 -176.6276 -57.9484 60.4056 -59.569 63.8008 -178.4093 176.8764 -59.7539 58.0361 157.7628 39.1263 -81.4967 -77.9379 163.4256 42.8026 179.8561 -0.2217 2.4348 -177.6431 0.2913 -179.9257 177.6113 -2.6057 175.5858 63.1723 -59.4635 -62.2025 -174.6159 62.7483 56.6717 -55.7418 -178.3776 -179.4819 -57.6826 59.8868 57.3505 179.1499 -63.2808 -62.3092 59.4902 177.0596 179.5572 -59.5582 57.6027 -57.3162 63.5684 -179.2706 62.3832 -176.7321 -59.5712 -138.8811 41.2143 -24.4368 155.6586 97.6854 -82.2192 -58.0338 -175.8882 66.5823 179.9813 62.1269 -55.4026 62.9377 -54.9167 -172.4462 58.005 -66.8813 175.6494 -63.2468 171.8668 54.3975 -179.9247 55.1889 -62.2804 0.0597 179.6679 179.9723 -0.4194 -6.6344 107.9164 -123.4251 110.6059 -134.8433 -6.1848 -120.4846 -5.9338 122.7247 -117.3647 64.9937 1.6558 -175.9857 117.953 -59.6886 0.1199 -179.8335 -179.4939 0.5526 -0.2544 179.7071 179.9401 -0.0983 -179.7315 0.1233 0.0247 179.8795 -179.9311 0.1656 0.1197 -179.7836 0.0254 179.9608 -179.8279 0.1075 -0.0733 -179.9638 179.8282 -0.0622 -0.0011 179.8911 -179.9375 -0.0452 51.3658 -68.2795 172.007 172.4304 52.7851 -66.9283 -60.6495 179.7052 59.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17698 LenP2D= 53740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00165 0.00384 0.00455 0.00494 0.00519 0.00557 0.00664 0.00735 0.00772 0.01008 0.01393 0.01440 0.01541 0.01723 0.01760 0.01880 0.01954 0.01995 0.02025 0.02071 0.02090 0.02138 0.02161 0.02162 0.02199 0.02768 0.03735 0.03962 0.04206 0.04326 0.04471 0.04585 0.04676 0.04829 0.04974 0.05032 0.05171 0.05319 0.05441 0.05448 0.05514 0.05621 0.05726 0.05817 0.05841 0.05981 0.06065 0.06234 0.07216 0.07846 0.07887 0.08367 0.08608 0.08949 0.09001 0.09419 0.09868 0.10094 0.10982 0.11055 0.11374 0.11518 0.12072 0.12237 0.13617 0.13707 0.13937 0.15014 0.15396 0.15760 0.15837 0.15957 0.15997 0.16000 0.16001 0.16011 0.16095 0.16281 0.16691 0.18972 0.19877 0.20120 0.21771 0.21852 0.22006 0.22540 0.23150 0.23276 0.23656 0.23969 0.24625 0.25103 0.25726 0.26823 0.27511 0.27588 0.28007 0.28326 0.28809 0.29227 0.29387 0.30512 0.31183 0.31307 0.31592 0.31653 0.31799 0.32045 0.32193 0.32366 0.32459 0.32520 0.32570 0.32629 0.32937 0.33063 0.33121 0.33198 0.33440 0.33478 0.33560 0.33592 0.33733 0.34023 0.34186 0.34283 0.34624 0.34907 0.35064 0.35121 0.35454 0.35548 0.36014 0.37014 0.37120 0.37489 0.38325 0.39377 0.41146 0.41424 0.42588 0.43395 0.43752 0.46976 0.47088 0.47233 0.48317 0.48522 0.92658 RFO step: Lambda=-5.83821069D-08. 1 2 0.00121982 0.00000088 0.00000050 0.00000005 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 A101 A102 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 2.77489 2.79462 2.85128 2.81276 2.64909 2.82655 2.36051 2.80610 2.80936 2.77412 2.65269 2.63923 1.92596 2.91290 2.92173 2.92219 2.09788 2.86580 2.91159 2.08996 2.09041 2.91058 2.08925 2.08847 2.09115 2.12380 2.12407 2.08264 2.63782 2.92089 2.09178 2.07875 2.08797 2.08590 2.88965 2.08898 2.12223 2.73698 2.05620 2.72880 2.66965 2.68513 2.66350 2.07071 2.66065 2.07061 2.69793 2.07086 2.07075 2.89370 2.08657 2.08200 2.08580 2.08436 2.08998 1.82142 1.86899 2.03358 1.94884 1.94741 1.97593 1.91194 2.13429 2.23442 1.96075 1.97146 1.82703 1.91086 1.89605 1.89361 1.83482 1.88136 1.93735 1.89212 1.86941 2.03781 1.92346 1.92382 1.91523 1.90981 1.89742 1.89364 1.92567 1.91703 1.92282 1.89640 1.91179 1.88957 1.93761 1.89254 1.94322 1.91414 1.90211 1.87300 1.93695 1.92951 1.88849 1.90846 1.91247 1.88715 2.09244 1.90341 2.28705 1.79193 1.92138 1.86845 1.95127 1.99330 1.93015 1.82197 1.88887 1.89733 1.95477 1.97461 1.92117 1.99158 1.90934 1.97892 1.86661 1.86210 1.84652 1.87172 2.18969 2.22175 1.86817 2.27920 2.13580 1.86953 2.33905 2.07460 2.15333 1.89365 2.23615 2.04933 2.12312 2.11072 2.07625 2.10314 2.10379 2.11549 2.08493 2.08276 2.11489 2.09004 2.07825 1.93247 1.89408 1.80827 1.94315 1.95665 1.92394 1.93624 1.93383 1.91498 1.90201 1.88864 1.88689 -0.62113 -2.63682 1.39440 0.71225 -1.36777 2.81657 0.27631 2.28455 -1.78566 0.15820 -1.92658 2.27023 0.03116 -3.09977 1.50840 -0.62925 -2.67396 1.02030 3.12419 -1.10227 -3.03210 -0.92821 1.12851 -1.01773 1.10307 -3.11658 3.05005 -1.11233 0.95121 2.84286 0.75288 -1.30346 -1.22417 2.96904 0.91269 -3.12018 -0.00139 0.09215 -3.07224 0.00096 -3.13540 3.06663 -0.06973 3.06353 1.08592 -1.02598 -1.04753 -3.02515 1.14613 1.00930 -0.96832 -3.08022 -3.10393 -0.99415 1.09033 0.97402 3.08380 -1.11491 -1.09110 1.01868 3.10315 3.11086 -1.08215 0.99783 -0.97320 1.11697 -3.08624 1.09345 -3.09956 -1.01959 -2.40690 0.76327 -0.41294 2.75723 1.71091 -1.40211 -0.99865 -3.08971 1.14781 -3.11679 1.07533 -0.97034 1.10104 -0.99002 -3.03569 0.99456 -1.13854 3.07911 -1.10804 3.04205 0.97651 3.11416 0.98106 -1.08448 0.00122 3.13515 3.11660 -0.03265 -0.53042 1.50927 -2.59024 1.52859 -2.71491 -0.53123 -2.54643 -0.50675 1.67694 -2.95374 0.19918 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0.00018 -0.00015 -0.00029 0.00020 -0.00004 0.00021 -0.00006 0.00002 0.00005 -0.00019 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 0.00003 -0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00015 -0.00007 0.00000 0.00015 -0.00019 -0.00005 -0.00007 0.00021 -0.00021 -0.00002 0.00003 0.00007 0.00156 0.00144 0.00155 -0.00089 -0.00112 -0.00101 -0.00164 -0.00161 -0.00162 0.00105 0.00124 0.00127 0.00061 0.00072 0.00031 0.00008 0.00017 -0.00014 -0.00016 -0.00018 -0.00017 -0.00019 -0.00021 0.00005 0.00001 0.00010 0.00015 0.00011 0.00021 0.00047 0.00031 0.00039 0.00039 0.00024 0.00031 -0.00015 -0.00008 0.00075 0.00082 0.00014 -0.00020 -0.00084 -0.00118 -0.00042 -0.00058 -0.00056 -0.00047 -0.00063 -0.00061 -0.00042 -0.00058 -0.00056 0.00014 0.00013 0.00014 0.00017 0.00017 0.00018 0.00012 0.00012 0.00013 -0.00022 -0.00033 -0.00024 -0.00025 -0.00036 -0.00027 -0.00022 -0.00034 -0.00025 -0.00034 -0.00043 -0.00024 -0.00032 -0.00019 -0.00028 0.00002 -0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00007 -0.00004 0.00015 0.00025 0.00014 0.00022 0.00032 0.00020 0.00010 0.00020 0.00009 -0.00001 0.00022 0.00007 0.00030 -0.00007 0.00007 -0.00007 0.00007 0.00020 0.00007 -0.00009 0.00005 -0.00008 -0.00032 -0.00021 -0.00024 -0.00012 -0.00035 -0.00023 0.00009 0.00019 -0.00015 -0.00004 -0.00014 -0.00022 0.00016 0.00008 0.00028 0.00020 -0.00011 -0.00018 -0.00011 -0.00003 0.00000 0.00008 0.00006 -0.00001 0.00013 0.00006 -0.00005 0.00001 -0.00013 -0.00007 0.00002 -0.00004 0.00009 0.00003 -0.00034 -0.00041 -0.00049 -0.00023 -0.00030 -0.00038 -0.00033 -0.00040 -0.00047 2.77484 2.79464 2.85138 2.81264 2.64900 2.82673 2.36061 2.80609 2.80935 2.77411 2.65268 2.63922 1.92598 2.91299 2.92163 2.92209 2.09789 2.86595 2.91160 2.08998 2.09039 2.91059 2.08928 2.08843 2.09113 2.12383 2.12409 2.08260 2.63782 2.92070 2.09186 2.07877 2.08799 2.08594 2.88966 2.08894 2.12225 2.73700 2.05622 2.72879 2.66967 2.68515 2.66350 2.07073 2.66066 2.07062 2.69796 2.07087 2.07075 2.89364 2.08654 2.08203 2.08582 2.08437 2.08994 1.82188 1.86910 2.03360 1.94881 1.94732 1.97598 1.91195 2.13417 2.23447 1.96076 1.97146 1.82701 1.91082 1.89607 1.89366 1.83495 1.88129 1.93730 1.89220 1.86936 2.03779 1.92343 1.92382 1.91521 1.90982 1.89745 1.89365 1.92558 1.91705 1.92277 1.89634 1.91188 1.88965 1.93765 1.89260 1.94316 1.91408 1.90214 1.87298 1.93696 1.92942 1.88850 1.90847 1.91242 1.88726 2.09244 1.90342 2.28705 1.79199 1.92140 1.86850 1.95143 1.99315 1.93002 1.82209 1.88905 1.89718 1.95448 1.97481 1.92113 1.99179 1.90928 1.97894 1.86666 1.86191 1.84648 1.87170 2.18973 2.22173 1.86817 2.27919 2.13582 1.86954 2.33904 2.07461 2.15338 1.89368 2.23607 2.04932 2.12312 2.11074 2.07623 2.10314 2.10381 2.11549 2.08495 2.08274 2.11490 2.09006 2.07822 1.93262 1.89401 1.80828 1.94330 1.95646 1.92389 1.93617 1.93404 1.91477 1.90199 1.88867 1.88695 -0.61958 -2.63538 1.39595 0.71136 -1.36888 2.81557 0.27467 2.28294 -1.78729 0.15926 -1.92533 2.27150 0.03177 -3.09905 1.50871 -0.62917 -2.67379 1.02016 3.12403 -1.10245 -3.03227 -0.92839 1.12831 -1.01768 1.10308 -3.11648 3.05021 -1.11222 0.95141 2.84333 0.75319 -1.30308 -1.22378 2.96927 0.91300 -3.12033 -0.00147 0.09290 -3.07142 0.00110 -3.13560 3.06580 -0.07091 3.06312 1.08534 -1.02654 -1.04800 -3.02578 1.14552 1.00887 -0.96890 -3.08078 -3.10379 -0.99402 1.09047 0.97420 3.08397 -1.11473 -1.09098 1.01880 3.10328 3.11064 -1.08248 0.99758 -0.97345 1.11661 -3.08651 1.09322 -3.09990 -1.01984 -2.40724 0.76284 -0.41318 2.75690 1.71072 -1.40239 -0.99863 -3.08975 1.14780 -3.11677 1.07530 -0.97034 1.10102 -0.99009 -3.03573 0.99472 -1.13828 3.07925 -1.10782 3.04237 0.97671 3.11426 0.98126 -1.08440 0.00121 3.13537 3.11667 -0.03235 -0.53049 1.50933 -2.59030 1.52865 -2.71471 -0.53116 -2.54652 -0.50670 1.67685 -2.95406 0.19897 -0.84012 2.31291 1.12957 -2.00059 -0.00053 3.13874 -3.13451 0.00475 -0.00035 -3.14003 3.13685 -0.00283 3.13898 -0.00697 0.00292 3.14016 -3.13835 0.00672 0.00071 -3.13741 -0.00096 3.13801 -3.13824 0.00074 0.00117 -3.13817 3.13929 -0.00006 -0.00107 3.13829 -3.14005 -0.00069 0.97332 -1.14183 3.05907 3.08221 0.96706 -1.11523 -1.03659 3.13144 1.04916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000009 0.006411 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.670877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 25 25 26 26 26 8 14 8 15 20 25 20 11 12 16 13 18 42 8 9 10 27 13 11 28 29 12 30 31 32 33 34 35 17 15 36 37 38 39 20 40 41 19 43 19 21 22 23 44 24 45 24 46 47 26 48 49 50 51 52 1.4684 1.4789 1.5088 1.4884 1.4018 1.4957 1.2491 1.4849 1.4866 1.468 1.4037 1.3966 1.0192 1.5414 1.5461 1.5464 1.1102 1.5165 1.5407 1.106 1.1062 1.5402 1.1056 1.1052 1.1066 1.1239 1.124 1.1021 1.3959 1.5457 1.1069 1.1 1.1049 1.1038 1.5291 1.1054 1.123 1.4483 1.0881 1.444 1.4127 1.4209 1.4095 1.0958 1.408 1.0957 1.4277 1.0959 1.0958 1.5313 1.1042 1.1017 1.1038 1.103 1.106 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 8 8 20 11 11 12 13 13 18 8 8 8 9 9 10 1 1 1 2 2 7 7 7 7 11 11 28 7 7 7 12 12 30 5 5 5 9 9 32 5 5 5 10 10 34 6 6 8 1 1 1 15 15 36 2 2 2 14 14 38 5 5 5 20 20 40 13 13 19 6 6 19 17 17 18 3 3 4 18 18 23 19 19 24 21 21 24 22 22 23 3 3 3 26 26 48 25 25 25 50 50 51 1 2 3 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 15 25 12 16 16 18 42 42 9 10 27 10 27 27 2 7 13 7 13 13 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 8 17 17 15 36 37 36 37 37 14 38 39 38 39 39 20 40 41 40 41 41 19 43 43 19 21 21 18 22 22 4 16 16 23 44 44 24 45 45 24 46 46 23 47 47 26 48 49 48 49 49 50 51 52 51 52 52 104.3597 107.0855 116.5154 111.66 111.5782 113.2124 109.5463 122.286 128.0227 112.3429 112.9566 104.681 109.4842 108.6359 108.4958 105.1272 107.7941 111.0017 108.4106 107.1093 116.7579 110.2064 110.2265 109.7344 109.4239 108.7144 108.4975 110.3326 109.8379 110.1694 108.6556 109.5373 108.2644 111.0169 108.4347 111.3383 109.6719 108.9829 107.3149 110.9793 110.5529 108.2027 109.3468 109.5765 108.1255 119.8881 109.0576 131.0381 102.6701 110.0868 107.0545 111.7997 114.2076 110.5893 104.3911 108.2244 108.7091 112.0 113.1371 110.0751 114.1093 109.3971 113.3838 106.9489 106.6906 105.7975 107.2415 125.4598 127.297 107.0385 130.5886 122.3722 107.116 134.0178 118.8661 123.3767 108.498 128.122 117.4181 121.6461 120.9353 118.9601 120.5013 120.5383 121.2088 119.4576 119.3334 121.1744 119.7506 119.0748 110.7223 108.5228 103.6065 111.3344 112.1076 110.2337 110.9386 110.8004 109.7202 108.9769 108.2112 108.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 15 15 15 8 8 8 25 25 20 20 20 12 12 12 16 16 16 11 11 11 16 16 16 11 11 11 12 12 12 18 18 42 42 13 13 42 42 9 9 9 10 10 10 27 27 27 8 8 8 10 10 10 27 27 27 8 8 8 9 9 9 27 27 27 1 1 2 2 7 7 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 8 8 1 1 1 36 36 36 37 37 37 5 5 40 40 41 41 13 13 43 43 6 6 21 21 6 6 19 19 17 17 18 18 18 18 44 44 19 19 45 45 21 21 46 46 3 3 3 48 48 48 49 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 8 8 8 14 14 14 8 8 8 15 15 15 20 20 25 25 25 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 2 7 13 15 36 37 1 7 13 14 38 39 4 16 26 48 49 9 32 33 9 32 33 10 34 35 10 34 35 20 40 41 20 40 41 8 17 8 17 19 21 19 21 1 2 13 1 2 13 1 2 13 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 6 17 6 17 6 17 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 19 43 19 43 2 38 39 2 38 39 2 38 39 3 4 3 4 3 4 18 22 18 22 17 22 17 22 23 44 23 44 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 50 51 52 50 51 52 50 51 -35.5882 -151.0787 79.8933 40.8088 -78.3673 161.3778 15.8314 130.8951 -102.3109 9.0643 -110.3848 130.0744 1.7855 -177.6035 86.4247 -36.0532 -153.2064 58.459 179.0028 -63.1557 -173.7263 -53.1825 64.6591 -58.3119 63.2012 -178.5668 174.755 -63.7319 54.5001 162.8839 43.1371 -74.683 -70.1399 170.1133 52.2932 -178.773 -0.0794 5.28 -176.0264 0.0552 -179.6454 175.7052 -3.9954 175.5276 62.2186 -58.7844 -60.0193 -173.3283 65.6687 57.8284 -55.4807 -176.4837 -177.842 -56.9605 62.4712 55.8075 176.6889 -63.8794 -62.5155 58.3659 177.7976 178.2392 -62.0025 57.1712 -55.7604 63.9979 -176.8284 62.6498 -177.592 -58.4183 -137.9051 43.7321 -23.6597 157.9775 98.0276 -80.3352 -57.2182 -177.0271 65.7646 -178.5789 61.6121 -55.5961 63.0848 -56.7241 -173.9323 56.9841 -65.2333 176.4197 -63.4858 174.2967 55.9498 178.4282 56.2108 -62.1362 0.0698 179.6308 178.5681 -1.8709 -30.3908 86.4746 -148.4096 87.5815 -155.553 -30.4373 -145.8998 -29.0344 96.0813 -169.2367 11.4119 -48.1216 132.5269 64.7392 -114.6122 -0.0355 179.8255 -179.586 0.275 -0.0118 -179.8977 179.7189 -0.1669 179.8343 -0.4109 0.1733 179.928 -179.8077 0.3866 0.0406 -179.7651 -0.0585 179.7955 -179.8151 0.0389 0.0699 -179.8047 179.8755 0.0009 -0.0624 179.8131 -179.9165 -0.041 55.787 -65.3984 175.3 176.611 55.4256 -63.876 -59.3738 179.4409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 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0.00926 0.00945 -0.00240 -0.00002 -0.00290 0.00797 -0.00235 0.01066 0.00090 0.02785 0.05585 0.03016 0.09917 0.01443 0.00217 0.00061 0.00003 -0.01075 0.00169 -0.00245 0.00512 -0.00094 -0.01124 0.00598 0.01274 -0.02501 -0.00582 0.00711 0.02585 0.01533 -0.01993 -0.00849 -0.00745 -0.02383 -0.01278 0.01784 -0.05941 0.03448 0.01633 -0.03563 0.05171 0.00100 -0.00634 -0.00975 -0.02170 0.02547 -0.00554 0.01370 -0.01346 0.01732 0.01041 -0.00766 0.00275 0.04800 -0.03153 -0.02352 -0.01085 -0.02499 -0.04913 -0.01964 -0.02988 -0.01722 0.01325 -0.00045 -0.04264 -0.00318 -0.01553 0.00251 -0.03648 0.00387 0.01702 0.01479 -0.07315 0.03436 -0.02564 0.02425 0.03633 0.00368 -0.00196 0.03290 0.02908 0.08072 0.02983 -0.02761 -0.04675 -0.00729 -0.00379 0.07072 0.04936 0.01225 0.02957 0.02415 -0.08043 0.03184 0.01700 0.07037 0.01776 -0.03159 -0.00895 0.05606 0.01063 0.02990 0.01947 -0.02179 0.00351 -0.00622 0.03235 -0.00848 0.02462 -0.01333 -0.00960 0.00767 -0.00936 -0.01323 0.14156 -0.04712 0.08892 0.01775 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0.00017 0.00006 0.00093 0.00300 0.01679 -0.00462 0.02190 -0.01211 -0.00241 0.00676 0.00099 -0.00255 -0.00055 0.01720 0.00097 0.00021 0.00363 0.00914 -0.00627 -0.00382 0.02970 -0.01732 0.00572 -0.02726 -0.01738 0.02513 0.04324 0.03591 -0.00961 -0.02486 0.03635 0.01386 -0.05107 -0.04286 -0.02659 -0.06543 -0.11562 -0.00553 -0.01375 -0.03527 0.08540 0.03789 0.02427 -0.00666 -0.00968 -0.00078 0.01992 0.01175 -0.02607 -0.00953 -0.00072 0.07456 0.00118 0.00491 0.00191 -0.00323 -0.00032 0.00065 -0.01148 -0.00413 -0.08997 0.00221 -0.00353 -0.01012 0.01559 -0.26742 -0.02592 -0.00045 -0.22218 0.21745 -0.05612 -0.02501 -0.32952 -0.39615 0.22433 0.07954 0.15967 -0.00866 -0.02284 -0.03850 0.06490 -0.04800 0.14547 -0.08361 0.29304 -0.05772 0.47015 1.05393 0.51691 1.60197 0.21620 0.06540 -0.02678 -0.03529 -0.09287 0.09327 -0.07341 0.03298 -0.15157 -0.21787 0.02108 0.21421 -0.38766 -0.07887 0.07432 0.32590 0.28715 -0.33784 -0.18494 -0.07026 -0.09045 -0.04770 0.03957 -0.13987 0.01516 -0.02669 -0.09943 0.33497 0.03338 -0.02985 -0.08263 -0.10039 0.10864 0.04508 0.35562 -0.05954 0.02492 0.14988 0.01437 0.03350 0.30106 -0.19133 -0.15816 -0.02184 -0.18926 -0.25707 -0.11762 -0.26265 -0.17082 -0.00802 0.01120 -0.35159 0.02587 -0.13586 -0.08409 -0.27315 0.05415 0.11298 0.06197 -0.54941 0.27095 -0.19088 0.07468 0.36184 0.05096 -0.03805 0.35806 0.22369 0.54632 0.25777 -0.16037 -0.44360 -0.09255 0.01499 0.53380 0.30599 0.03959 0.14310 0.11473 -0.37556 0.03236 0.01981 0.23328 0.07104 -0.16785 -0.08563 0.22869 0.04341 0.21628 0.23148 -0.21707 0.05095 -0.02776 0.43134 0.32285 -0.15162 0.36476 -0.18802 0.08583 0.10613 0.03872 -1.00799 0.28275 -0.48171 -0.03977 -0.12246 -0.07602 0.03066 0.03605 0.01893 0.05225 0.12476 -0.12892 0.22304 0.44975 0.47009 -0.07746 0.08568 0.02117 -0.24880 0.12183 -0.26903 -0.06043 -0.00040 0.07433 -0.35467 0.49961 -0.11871 2.44481 -0.33082 0.07152 0.04663 0.07912 0.49054 0.64869 0.05427 0.10014 -0.05323 -0.16400 0.00442 0.04579 -0.07917 0.11033 0.05917 0.03534 0.04640 -0.17336 -0.30314 0.19548 -0.03421 0.01481 0.02167 -0.01890 0.20419 -0.08198 0.08202 0.04692 -0.00424 0.00200 -0.00692 -0.03368 0.00547 -0.07060 -0.00005 -0.00231 0.00396 0.00079 -0.00053 0.00197 0.01883 -0.12945 -0.01285 -0.00423 0.01026 0.00155 0.00241 -0.00240 0.00039 0.00001 0.01003 0.00091 0.01680 0.00535 0.00103 0.00076 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 -0.7510 2.1180 2.2521 3.1815 -137.4289 -139.8156 -151.4377 -12.0198 1.4729 1.5946 5.4652 3.0784 -8.5436 -12.0198 1.4729 1.5946 17.3617 -26.0425 21.4021 -38.4321 -19.4264 46.4767 -57.7043 -25.6256 -7.0049 13.3092 -11244.9982 -3843.8320 -1057.9197 -446.5499 -39.5764 -61.5795 -46.9161 -6.4467 -39.7863 -2255.6319 -2209.3699 -860.7901 -28.2222 12.2378 62.1509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,25,24,23,22,21,9,10,11,12,14,15,17,16,19,7,18,13,20,8,6,5,4,3,1,2/E:(7,8)(9,10)(11,12)(25,26)/CRV:3.3,4.3,5.3,6.3,13.3,15.3,17.3,18.3,19.3,23.1/rA:52OOOO1NNCCCCCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s5s9;s5s10;s6s8;s1;s2s14;s5;s13;s6;s17s18;s3s4s16;s18;s19;s21;s22s23;s3;s25;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s6;s17;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932217 0.0923802 0.0781783 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= 294 294 294 295 295 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 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 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 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 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= 17413 LenP2D= 52836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.73D-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= 295 296 296 296 296 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.10413489400 -1186.13975755818 -0.035622664180 -1186.43664544728 -0.296887889100 -1186.32700953921 0.109635908073 -1186.55504452459 -0.228034985380 -1186.56599215575 -0.010947631165 -1186.56715835649 -0.001166200738 -1186.56750905676 -0.000350700267 -1186.56751969477 -0.000010638018 -1186.56760077205 -0.000081077280 -1186.56760689063 -0.000006118575 -1186.56760425478 0.000002635848 -1186.56760788642 -0.000003631634 -1186.56760796256 -0.000000076144 -1186.56760796602 -0.000000003462 -1186.56760796611 -0.000000000085 -1186.56760796617 -0.000000000060 -1186.56760796621 -0.000000000041 -1186.56760797 18 1.181736203327e+03 -7.488485790949e+03 2.760490428392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -2.95453090e-01 8.33269010e-01 8.86051150e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018595674 0.003224513 -0.016603404 0.010559418 -0.002094374 0.022535134 -0.001773350 -0.000984446 0.020831495 -0.003921471 -0.000810289 -0.070217880 0.005577111 0.017658413 0.004948085 0.002313855 -0.011085941 -0.022052269 -0.001632915 -0.002291049 -0.001030607 0.007114222 -0.000763473 0.001860060 -0.001266053 -0.001405613 0.005663713 0.000314037 -0.001219173 -0.006748587 -0.001367157 -0.013707865 -0.000165936 0.000398209 -0.017497938 -0.007137804 -0.001087142 0.000247395 0.007399707 -0.006303672 0.001854667 -0.012629446 -0.008621354 0.006092017 0.009873680 -0.005274272 -0.004478582 0.004779135 -0.003662816 -0.004955681 0.003989815 0.001057405 0.002977314 0.003951075 0.000340533 0.004643245 0.006028197 0.005423632 0.010260727 0.060828037 0.006406072 0.017906042 0.004124531 0.006007759 0.007379358 -0.009876276 -0.006153603 -0.017259371 -0.005239804 -0.007349023 -0.012901549 0.005435841 -0.001810543 -0.009270338 0.004444157 0.006928434 0.003087757 -0.007595725 -0.003630571 -0.006253674 -0.000785323 0.000881265 0.001692516 0.000243275 0.002522677 0.001910293 -0.001269039 0.002163582 0.002538419 0.002564173 0.001087696 0.001570265 0.001173898 0.000247277 0.001882945 -0.003303123 0.001808949 0.005220945 -0.001628339 0.001724943 0.005582809 0.003910967 -0.003669056 0.004657971 0.006640399 -0.006555932 0.002537392 0.001611885 -0.006065400 0.001721942 0.001123678 -0.005352181 0.002740737 -0.002605501 -0.006554630 0.003878277 -0.003329474 -0.002961567 -0.000681250 -0.009754409 -0.002762688 0.004700661 -0.002199584 -0.000682118 0.007607427 0.011364414 0.004589923 0.004525171 -0.009843964 -0.002296483 0.000116538 0.007749340 0.000745148 -0.002047819 -0.005300420 -0.002161072 -0.003030525 0.002811314 -0.001220508 -0.004671607 -0.002506879 0.002126080 -0.002009019 -0.000971097 0.002796448 -0.003863441 -0.005725726 0.001553463 0.000655195 0.005451900 -0.001507660 0.000144160 -0.001603328 0.002359425 -0.005732090 -0.001213961 0.070217880 0.009954917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.58533190280 -1186.58535338590 -0.000021483106 -1186.58565040259 -0.000297016690 -1186.58565119314 -0.000000790547 -1186.58564947750 0.000001715642 -1186.58565570136 -0.000006223865 -1186.58565642304 -0.000000721676 -1186.58565642793 -0.000000004895 -1186.58565642815 -0.000000000213 -1186.58565642823 -0.000000000084 -1186.58565643 10 1.180807469491e+03 -7.428747130556e+03 2.731200000284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 -18.799700 -18.780231 -18.775401 -18.757980 -14.034448 -13.987090 -10.024691 -10.011196 -9.957923 -9.956797 -9.953824 -9.934657 -9.932947 -9.930820 -9.916773 -9.906179 -9.902307 -9.899261 -9.897773 -9.894364 -9.893583 -9.893140 -9.890013 -9.886720 -9.886642 -9.880584 -1.001788 -0.990516 -0.926123 -0.903382 -0.890391 -0.842537 -0.756852 -0.745210 -0.710684 -0.703319 -0.693383 -0.674625 -0.661581 -0.653412 -0.646665 -0.599478 -0.582439 -0.575342 -0.558361 -0.554165 -0.540580 -0.520044 -0.511351 -0.495410 -0.490501 -0.472605 -0.459054 -0.448617 -0.446541 -0.437666 -0.428482 -0.424802 -0.419520 -0.405526 -0.405096 -0.398499 -0.396623 -0.387291 -0.384510 -0.377666 -0.376035 -0.368751 -0.365368 -0.363761 -0.354710 -0.353015 -0.352300 -0.345973 -0.343390 -0.330971 -0.320311 -0.316044 -0.309416 -0.307490 -0.298319 -0.295263 -0.290291 -0.289122 -0.288552 -0.282387 -0.273293 -0.267403 -0.252210 -0.241263 -0.228875 -0.224545 -0.219194 -0.192883 -0.176109 -0.162207 -0.041008 -0.040470 -0.004312 0.021103 0.028647 0.043845 0.053716 0.073483 0.080374 0.094557 0.098641 0.100298 0.103276 0.105234 0.110765 0.116240 0.118016 0.125029 0.125400 0.127113 0.132710 0.136033 0.139859 0.143550 0.146353 0.147651 0.149409 0.151843 0.157401 0.160655 0.167441 0.171991 0.173671 0.174296 0.176430 0.184840 0.187004 0.194829 0.197877 0.199900 0.202154 0.204888 0.207586 0.212100 0.216379 0.219581 0.223496 0.226261 0.230122 0.240983 0.242217 0.245556 0.251543 0.258323 0.261166 0.264631 0.269977 0.274989 0.279226 0.286292 0.293309 0.296547 0.301371 0.305511 0.308493 0.316948 0.317156 0.323773 0.331369 0.340048 0.341299 0.344929 0.349169 0.358387 0.360733 0.362320 0.366775 0.369603 0.372111 0.376464 0.384443 0.390990 0.398133 0.403021 0.407809 0.409737 0.411321 0.416435 0.422447 0.426666 0.430345 0.440025 0.446828 0.451915 0.465027 0.475345 0.478829 0.485692 0.493597 0.507151 0.511369 0.512967 0.520903 0.532297 0.536232 0.546154 0.559145 0.578378 0.587892 0.608184 0.612667 0.622482 0.627718 0.638841 0.647255 0.660847 0.665543 0.674514 0.698402 0.726966 0.728883 0.740764 0.751971 0.769125 0.781810 0.799630 0.804133 0.811425 0.820829 0.835333 0.841693 0.861259 0.865944 0.870881 0.878234 0.888251 0.909912 0.921910 0.926491 0.931140 0.933052 0.938727 0.949476 0.957827 0.975039 0.982697 0.988757 1.008470 1.015533 1.015698 1.034158 1.036776 1.041566 1.056224 1.060857 1.075496 1.079571 1.083060 1.095479 1.101903 1.106595 1.126374 1.134543 1.140588 1.156024 1.162755 1.169974 1.175948 1.187044 1.199164 1.212597 1.235935 1.260107 1.272454 1.277854 1.284162 1.306061 1.327946 1.366241 1.392148 1.422808 1.468241 1.500151 1.534002 1.586755 1.623891 1.668742 1.729837 1.808304 1.828614 22.331359 22.410490 22.466942 22.487387 22.508490 22.544839 22.564289 22.576411 22.584914 22.601068 22.613228 22.616477 22.645379 22.657751 22.665939 22.687441 22.707530 22.724581 22.767463 22.798498 31.547891 31.552813 41.511023 41.544296 41.580271 41.587302 29.115935 29.116323 29.117140 29.116950 22.044237 22.048936 15.956973 15.959394 15.958879 15.957775 15.959759 15.956078 15.954066 15.954009 15.958175 15.957648 15.956444 15.955271 15.953699 15.956674 15.955204 15.956928 15.956438 15.953684 15.956332 15.956310 2.485769 2.239275 2.811790 2.648134 1.945595 1.722904 1.530220 1.497737 1.565517 1.606144 1.557606 1.437065 1.694402 1.642326 1.682174 1.703298 1.565555 1.625196 1.480717 1.488791 1.556597 1.481355 1.661420 1.492870 1.492802 1.342817 1.152357 1.333368 1.442625 1.312516 1.291530 1.357743 1.534150 1.471987 1.415845 1.320114 1.360219 1.525252 1.442728 1.263638 1.293131 1.201793 1.408393 1.314581 1.261290 1.365128 1.399836 1.441643 1.316701 1.292755 1.406485 1.534649 1.623611 1.638910 1.267400 1.533268 1.699681 1.957796 1.509170 1.399740 1.340031 1.508404 2.323538 1.171900 2.288438 2.384074 2.263537 1.344859 1.359171 1.682414 2.218048 1.547829 1.582715 1.630320 1.972701 2.183224 2.223840 1.246824 1.384644 1.148052 1.119693 1.211380 1.155087 1.265878 1.263478 1.119146 1.511026 1.730101 1.373847 1.689829 1.614804 1.435833 1.145188 1.388365 1.395276 1.347279 1.615418 1.324680 1.546481 1.237608 1.444420 1.335611 1.494443 1.385799 1.195565 1.369950 1.369947 1.460898 1.404471 1.820134 1.431581 1.370680 1.895294 1.366430 1.629060 1.611314 1.518421 1.606315 1.073270 1.411504 1.462617 1.482587 1.322779 1.631022 1.344592 1.378423 1.456665 1.462101 1.699814 1.555002 1.484324 1.768913 1.872238 1.694955 1.531796 1.805418 2.016166 1.956178 2.039700 1.841922 1.635033 1.732572 1.637757 1.988629 1.805497 2.030957 2.016105 1.788481 1.755331 1.747762 1.596009 1.979254 1.837401 1.577035 2.072854 2.094476 1.865949 1.811139 1.643495 2.285813 2.173217 2.072669 2.275894 2.356014 2.191350 2.323337 2.042369 2.029153 2.262845 2.040377 2.215529 1.927308 2.110232 2.221037 2.542862 2.124379 1.939841 2.162114 2.492865 1.975683 1.902386 2.583041 2.289064 2.351837 2.362278 2.202051 2.203320 2.166788 2.413901 2.435541 2.795974 2.462230 2.359436 2.310298 2.625337 2.707885 2.535708 2.568897 2.469396 2.746497 2.696226 2.850010 2.704858 2.880710 2.741732 2.756714 2.877486 2.860976 2.830053 2.927906 2.784031 2.844883 2.969164 2.825225 2.896785 2.865385 2.923255 2.909751 2.847139 2.874162 2.744818 2.946533 2.903793 2.820632 2.644105 2.820825 2.562598 2.693149 2.755710 2.798900 2.794355 2.756269 2.847595 2.785533 2.646882 2.831259 2.633530 2.844122 2.716522 2.813781 2.720943 2.801539 2.828219 3.098478 3.030949 2.822703 2.766669 2.915276 3.030064 2.987583 2.897531 2.885483 3.206737 3.227814 3.908878 3.912481 5.037324 5.289672 5.424410 5.376287 57.409417 57.405693 57.410636 57.406633 57.411275 57.409215 57.403280 57.383435 57.403992 57.411403 57.382060 57.396620 57.407116 57.392175 57.392636 57.394684 57.384010 57.389812 57.393167 57.381512 80.071639 80.073162 105.849675 105.841691 105.844826 105.837654 1.180807469491D+03 PT28801.400S 2018-04-12T22:58:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13233 0.85932 0.94033 0.92495 1.09899 1.19894 1.13778 0.25983 0.34493 0.34876 1.13232 0.85935 0.93715 0.92632 1.11572 1.19031 1.13082 0.27783 0.33991 0.37272 1.13237 0.85930 0.95206 0.87304 1.17496 1.05758 1.20665 0.38387 0.22612 0.38820 1.13243 0.85924 0.97222 0.83276 1.10173 1.23351 1.08273 0.38900 0.41546 0.19765 1.15953 0.83073 0.83929 0.78730 0.89244 1.17939 0.89983 0.08164 0.36755 0.04884 1.15912 0.83107 0.82268 0.75750 1.10827 1.00431 1.01143 0.39217 0.18492 0.20095 1.17432 0.81398 0.72417 0.57616 0.83907 0.90901 0.87811 -0.02674 0.10732 0.01188 1.17456 0.81353 0.75249 0.57459 0.92619 0.84765 0.68885 0.07046 0.07395 0.05634 1.17424 0.81414 0.71941 0.65454 0.86910 0.92071 0.88706 0.08414 0.18120 0.16181 1.17423 0.81414 0.71856 0.65565 0.86090 0.92598 0.89275 0.05133 0.19244 0.17462 1.17435 0.81416 0.73065 0.64045 0.86878 0.91116 0.84187 0.08438 0.21199 0.12936 1.17433 0.81414 0.72672 0.66359 0.89992 0.90220 0.82810 0.09857 0.19586 0.11487 1.17434 0.81393 0.75643 0.33748 0.83667 0.90567 0.84130 0.15746 -0.14045 -0.10775 1.17438 0.81414 0.75069 0.60526 0.78187 0.91925 0.90590 0.10188 0.17546 0.10638 1.17439 0.81415 0.75048 0.59834 0.83169 0.89938 0.87335 0.12377 0.16786 0.09713 1.17429 0.81412 0.73168 0.67291 0.80820 0.91565 0.92962 0.05376 0.17683 0.16322 1.17423 0.81401 0.73714 0.58174 0.84751 0.88058 0.93940 0.22812 0.10389 0.24412 1.17432 0.81394 0.75941 0.30588 0.84865 0.82798 0.91992 0.13503 0.03082 -0.00178 1.17430 0.81394 0.75411 0.39015 0.82940 0.91440 0.88950 0.13488 -0.05867 -0.14130 1.17459 0.81386 0.81209 0.20947 0.76183 0.83280 0.87082 0.11488 0.07984 0.06271 1.17430 0.81412 0.74703 0.51455 0.82264 0.89985 0.92853 0.21871 0.07042 0.18677 1.17433 0.81403 0.75034 0.54367 0.80621 0.89722 0.93307 0.21616 0.09899 0.20630 1.17438 0.81415 0.75405 0.51598 0.80890 0.90564 0.90713 0.22670 0.08510 0.02543 1.17436 0.81414 0.75233 0.51186 0.80999 0.91492 0.90186 0.20331 0.16282 0.00949 1.17441 0.81422 0.75251 0.59071 0.87826 0.77367 0.93832 0.07836 0.10108 0.16193 1.17419 0.81440 0.72785 0.66856 0.87510 0.92812 0.93240 0.12680 0.22139 0.21833 0.50823 0.27036 0.51259 0.26930 0.51065 0.25693 0.51043 0.25305 0.51123 0.26449 0.51457 0.26878 0.51481 0.30108 0.51498 0.30219 0.50734 0.22962 0.51613 0.25761 0.51599 0.24920 0.51705 0.25303 0.51769 0.26136 0.50613 0.25197 0.50955 0.29024 0.49423 0.18826 0.51965 0.19619 0.52044 0.24193 0.51975 0.23696 0.51936 0.25711 0.52010 0.25633 0.51149 0.26086 0.51547 0.26525 0.51110 0.26207 0.50870 0.23297 0.51114 0.26727 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 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0.40781 0.40974 0.41132 0.41643 0.42245 0.42667 0.43035 0.44002 0.44683 0.45191 0.46503 0.47534 0.47883 0.48569 0.49360 0.50715 0.51137 0.51297 0.52090 0.53230 0.53623 0.54615 0.55914 0.57838 0.58789 0.60818 0.61267 0.62248 0.62772 0.63884 0.64726 0.66085 0.66554 0.67451 0.69840 0.72697 0.72888 0.74076 0.75197 0.76913 0.78181 0.79963 0.80413 0.81143 0.82083 0.83533 0.84169 0.86126 0.86594 0.87088 0.87823 0.88825 0.90991 0.92191 0.92649 0.93114 0.93305 0.93873 0.94948 0.95783 0.97504 0.98270 0.98876 1.00847 1.01553 1.01570 1.03416 1.03678 1.04157 1.05622 1.06086 1.07550 1.07957 1.08306 1.09548 1.10190 1.10660 1.12637 1.13454 1.14059 1.15602 1.16276 1.16997 1.17595 1.18704 1.19916 1.21260 1.23593 1.26011 1.27245 1.27785 1.28416 1.30606 1.32795 1.36624 1.39215 1.42281 1.46824 1.50015 1.53400 1.58676 1.62389 1.66874 1.72984 1.80830 1.82861 22.33136 22.41049 22.46694 22.48739 22.50849 22.54484 22.56429 22.57641 22.58491 22.60107 22.61323 22.61648 22.64538 22.65775 22.66594 22.68744 22.70753 22.72458 22.76746 22.79850 31.54789 31.55281 41.51102 41.54430 41.58027 41.58730 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|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 -18.79970 -18.78023 -18.77540 -18.75798 -14.03445 -13.98709 -10.02469 -10.01120 -9.95792 -9.95680 -9.95382 -9.93466 -9.93295 -9.93082 -9.91677 -9.90618 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0.89849 0.88979 0.18387 0.17256 0.02386 1.17444 0.81421 0.75095 0.60364 0.83859 0.84479 0.89010 0.09809 0.12050 0.12472 1.17423 0.81441 0.72817 0.67283 0.91044 0.90834 0.89872 0.19297 0.18994 0.17322 0.51217 0.26698 0.51227 0.27363 0.51180 0.25514 0.51170 0.24989 0.51186 0.26714 0.51697 0.26731 0.51051 0.31575 0.51059 0.32265 0.51365 0.23041 0.51265 0.25759 0.51429 0.24598 0.51566 0.26347 0.51440 0.26658 0.50874 0.24040 0.50364 0.28350 0.48554 0.18823 0.51251 0.21502 0.51526 0.25360 0.51607 0.24553 0.51625 0.26410 0.51640 0.26434 0.51018 0.25442 0.51611 0.26102 0.50874 0.26493 0.50863 0.24377 0.50707 0.27568 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240249 -0.297660 -0.272784 -0.233813 -0.052314 -0.463841 -0.010418 0.014185 -0.461787 -0.459784 -0.401159 -0.402332 0.398840 -0.342874 -0.301045 -0.443988 -0.535508 0.197373 0.293820 0.247962 -0.371940 -0.434402 -0.219563 -0.252723 -0.260025 -0.663268 0.220846 0.214104 0.233061 0.238418 0.221002 0.215721 0.173737 0.166759 0.255940 0.229762 0.239732 0.220869 0.219014 0.250860 0.212868 0.326232 0.272465 0.231142 0.238401 0.219646 0.219266 0.235397 0.222873 0.226331 0.247601 0.217249 0.00000 1.47825293e-01 1.19579477e+00 6.23696544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3757 3.0394 1.5853 3.4485 -127.7026 -144.2085 -149.6211 -10.5513 -2.3473 -0.8852 12.8081 -3.6978 -9.1104 -10.5513 -2.3473 -0.8852 126.1856 2.6538 7.1179 -54.5922 -20.3376 10.9028 -38.9508 -18.8655 -12.8406 6.3930 -11885.6314 -3450.0481 -1111.1973 -559.2185 -397.1441 -81.1202 -62.6764 -89.7067 -54.4894 -2446.1944 -2394.4584 -803.4769 -74.0504 29.5000 41.1465 0 -1186.5856564 9.924E-9 1.966E-5 9.5225329,-2.7491874,-6.7733455,-7.8445968,-1.74513,-0.6581098 C01 [X(C20H26N2O4)] 0.1478253 1.1957948 0.6236965 @ -0.000034313 -0.000035536 0.000003930 -0.000034359 0.000028445 -0.000001210 -0.000104704 0.000020247 -0.000007037 -0.000012456 -0.000018996 -0.000017328 -0.000012388 0.000021121 -0.000002412 0.000046537 -0.000036915 0.000031092 0.000025857 0.000001064 0.000015580 0.000028963 0.000023444 -0.000012705 -0.000007049 0.000000492 -0.000020693 -0.000014090 0.000003678 -0.000013317 0.000015422 -0.000003831 -0.000014431 0.000004975 -0.000004201 0.000011108 0.000007953 -0.000026976 -0.000019040 0.000039160 0.000050860 0.000004479 0.000039009 -0.000052202 0.000006399 -0.000010691 -0.000024434 -0.000002547 -0.000024014 0.000021898 -0.000000658 -0.000027427 0.000022695 -0.000016617 0.000003948 -0.000003263 0.000008858 0.000100718 0.000007728 0.000061811 0.000001321 -0.000006928 0.000009016 -0.000000165 -0.000004153 0.000002695 0.000000739 0.000005222 0.000010511 0.000000384 -0.000000582 0.000000887 0.000025662 -0.000006916 -0.000043525 0.000018993 -0.000026918 -0.000003657 -0.000001723 -0.000000257 -0.000001328 -0.000000986 0.000003413 0.000006512 -0.000000315 0.000007212 -0.000000337 -0.000000470 -0.000011763 0.000000305 -0.000004819 -0.000004015 0.000008433 -0.000005328 0.000004897 -0.000001050 0.000004301 0.000005763 0.000000215 -0.000002122 0.000000557 0.000002471 -0.000011366 -0.000001787 0.000002164 -0.000015586 -0.000006601 -0.000011520 -0.000004948 0.000000689 0.000000976 -0.000002659 0.000004134 -0.000014257 -0.000013795 0.000005553 0.000006631 -0.000004031 0.000013485 -0.000009574 0.000006486 0.000002536 -0.000002845 -0.000021792 0.000019226 -0.000005184 0.000009511 -0.000007621 -0.000002462 0.000002232 0.000004156 0.000007628 0.000001400 -0.000002747 0.000002364 -0.000000416 -0.000000236 0.000006171 -0.000001892 -0.000000974 0.000005484 -0.000004380 0.000000330 0.000012147 0.000003685 0.000000401 -0.000002608 -0.000006226 0.000002558 0.000003065 0.000005037 0.000003119 -0.000007462 -0.000007781 0.000002929 0.000002870 332.22499999999974 AuxInfo=1/0/N:26,25,24,23,22,21,9,10,11,12,14,15,17,16,19,7,18,13,20,8,6,5,4,3,1,2/E:(7,8)(9,10)(11,12)(25,26)/CRV:3.3,4.3,5.3,6.3,13.3,15.3,17.3,18.3,19.3,23.1/rA:52OOOO1NNCCCCCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s5s9;s5s10;s6s8;s1;s2s14;s5;s13;s6;s17s18;s3s4s16;s18;s19;s21;s22s23;s3;s25;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s6;s17;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290000 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,24,23,22,21,9,10,11,12,14,15,17,16,19,7,18,13,20,8,6,5,4,3,1,2/E:(7,8)(9,10)(11,12)(25,26)/CRV:3.3,4.3,5.3,6.3,13.3,15.3,17.3,18.3,19.3,23.1/rA:52OOOO1NNCCCCCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s5s9;s5s10;s6s8;s1;s2s14;s5;s13;s6;s17s18;s3s4s16;s18;s19;s21;s22s23;s3;s25;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s6;s17;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12913.inp" -scrdir="/scratch/" chk=000290000-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 000290000 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000047 0.090030 0.020145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.479214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.1540059370 312 728 312 96 96 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 C20H26N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,24,23,22,21,9,10,11,12,14,15,17,16,19,7,18,13,20,8,6,5,4,3,1,2/E:(7,8)(9,10)(11,12)(25,26)/CRV:3.3,4.3,5.3,6.3,13.3,15.3,17.3,18.3,19.3,23.1/rA:52OOOO1NNCCCCCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s5s9;s5s10;s6s8;s1;s2s14;s5;s13;s6;s17s18;s3s4s16;s18;s19;s21;s22s23;s3;s25;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s6;s17;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932217 0.0923802 0.0781783 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= 17413 LenP2D= 52836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.73D-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= 291 292 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.12812517707 -1186.10224777627 0.025877400801 -1186.41634074247 -0.314092966203 -1186.05341184785 0.362928894624 -1186.54129081098 -0.487878963129 -1186.58005168035 -0.038760869366 -1186.58518967526 -0.005137994915 -1186.58556598878 -0.000376313521 -1186.58558448546 -0.000018496674 -1186.58566528116 -0.000080795704 -1186.58567003059 -0.000004749427 -1186.58566773321 0.000002297380 -1186.58567159310 -0.000003859890 -1186.58567184076 -0.000000247665 -1186.58567185771 -0.000000016949 -1186.58567185810 -0.000000000394 -1186.58567185807 0.000000000039 -1186.58567185814 -0.000000000075 -1186.58567186 18 1.180807316258e+03 -7.428746773234e+03 2.731199779181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 939523260 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= 670000000 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= 2.07D-14 1.00D-09 XBig12= 3.78D+02 9.14D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.10D+02 3.25D+00. 156 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.10D-01 4.19D-02. 156 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.65D-04 9.46D-04. 91 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.06D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.88D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.33D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.980 25.771 258.911 12.545 -5.825 205.521 361.715 70.379 460.157 29.927 -34.914 419.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8704.900S 2018-04-12T23:34:40.000+02:00 -18.79971 -18.78022 -18.77539 -18.75798 -14.03445 -13.98710 -10.02469 -10.01120 -9.95792 -9.95679 -9.95382 -9.93466 -9.93295 -9.93083 -9.91677 -9.90618 -9.90231 -9.89927 -9.89778 -9.89437 -9.89359 -9.89314 -9.89003 -9.88672 -9.88664 -9.88058 -1.00179 -0.99051 -0.92612 -0.90338 -0.89039 -0.84254 -0.75686 -0.74521 -0.71068 -0.70332 -0.69338 -0.67462 -0.66158 -0.65341 -0.64667 -0.59948 -0.58244 -0.57534 -0.55836 -0.55417 -0.54058 -0.52005 -0.51135 -0.49541 -0.49050 -0.47261 -0.45905 -0.44862 -0.44654 -0.43767 -0.42848 -0.42481 -0.41952 -0.40553 -0.40510 -0.39850 -0.39662 -0.38729 -0.38451 -0.37767 -0.37603 -0.36875 -0.36537 -0.36376 -0.35471 -0.35302 -0.35230 -0.34597 -0.34339 -0.33097 -0.32031 -0.31604 -0.30942 -0.30749 -0.29832 -0.29526 -0.29029 -0.28912 -0.28856 -0.28239 -0.27329 -0.26740 -0.25221 -0.24127 -0.22887 -0.22454 -0.21919 -0.19289 -0.17611 -0.16221 -0.04101 -0.04048 -0.00432 0.02110 0.02865 0.04385 0.05371 0.07348 0.08037 0.09456 0.09865 0.10030 0.10327 0.10523 0.11074 0.11624 0.11802 0.12503 0.12540 0.12711 0.13271 0.13603 0.13985 0.14355 0.14635 0.14765 0.14941 0.15184 0.15740 0.16066 0.16744 0.17199 0.17367 0.17430 0.17643 0.18484 0.18701 0.19483 0.19787 0.19990 0.20216 0.20489 0.20759 0.21210 0.21638 0.21958 0.22349 0.22626 0.23012 0.24098 0.24222 0.24556 0.25156 0.25832 0.26117 0.26462 0.26997 0.27499 0.27922 0.28626 0.29328 0.29654 0.30136 0.30551 0.30849 0.31695 0.31716 0.32377 0.33137 0.34004 0.34129 0.34494 0.34916 0.35838 0.36072 0.36231 0.36677 0.36961 0.37211 0.37646 0.38443 0.39098 0.39810 0.40300 0.40781 0.40972 0.41129 0.41642 0.42240 0.42665 0.43035 0.44001 0.44683 0.45191 0.46502 0.47532 0.47881 0.48567 0.49360 0.50715 0.51136 0.51296 0.52089 0.53229 0.53622 0.54615 0.55911 0.57838 0.58789 0.60818 0.61269 0.62249 0.62773 0.63885 0.64725 0.66084 0.66557 0.67451 0.69841 0.72697 0.72888 0.74076 0.75196 0.76912 0.78183 0.79963 0.80413 0.81142 0.82083 0.83533 0.84169 0.86126 0.86595 0.87088 0.87823 0.88824 0.90990 0.92190 0.92649 0.93114 0.93305 0.93872 0.94947 0.95783 0.97504 0.98269 0.98876 1.00846 1.01553 1.01569 1.03413 1.03678 1.04156 1.05623 1.06085 1.07550 1.07957 1.08306 1.09548 1.10190 1.10660 1.12638 1.13455 1.14059 1.15601 1.16277 1.16997 1.17595 1.18703 1.19916 1.21259 1.23594 1.26011 1.27247 1.27787 1.28416 1.30604 1.32795 1.36624 1.39213 1.42283 1.46824 1.50015 1.53400 1.58676 1.62390 1.66874 1.72983 1.80830 1.82859 22.33135 22.41049 22.46694 22.48739 22.50849 22.54483 22.56429 22.57641 22.58490 22.60107 22.61323 22.61648 22.64537 22.65775 22.66594 22.68743 22.70752 22.72458 22.76746 22.79849 31.54789 31.55281 41.51102 41.54430 41.58028 41.58731 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240279 -0.297658 -0.272783 -0.233800 -0.052328 -0.463775 -0.010509 0.014122 -0.461782 -0.459545 -0.400997 -0.402411 0.398821 -0.342812 -0.301029 -0.444080 -0.535519 0.197306 0.293840 0.247956 -0.371916 -0.434412 -0.219571 -0.252731 -0.259992 -0.663252 0.220810 0.214112 0.233037 0.238349 0.220985 0.215700 0.173699 0.166760 0.255951 0.229753 0.239723 0.220853 0.219034 0.250874 0.212886 0.326231 0.272459 0.231152 0.238418 0.219657 0.219273 0.235392 0.222866 0.226326 0.247596 0.217242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.240279 -0.297658 -0.272783 -0.233800 -0.052328 -0.137545 0.210301 0.014122 -0.014633 -0.000212 -0.011598 0.020300 0.398821 0.126664 0.138858 0.019681 -0.263061 0.197306 0.293840 0.247956 -0.140764 -0.195994 0.000086 -0.033458 0.198266 0.027911 0.00000 -1.18616436e-01 -1.22607050e+00 5.68708132e-01 2.60980055e+02 2.57711410e+01 2.58911174e+02 1.25454914e+01 -5.82521672e+00 2.05521144e+02 -5.6172 -3.0384 -0.0003 0.0003 0.0008 4.9004 14.0969 21.1005 30.5622 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 14.0527 21.0797 30.4907 38.0922 54.2078 60.6511 71.2596 75.5680 93.9580 109.9706 122.1527 150.0243 153.0120 190.0294 196.1446 221.7530 243.5821 248.0666 251.7044 284.3346 297.7164 317.3720 328.8003 333.2484 344.6173 361.3742 402.3836 426.7842 433.3572 462.6563 469.2818 509.9716 545.9174 554.0143 573.7996 578.8772 605.7134 619.0346 628.3158 645.1117 663.1422 675.3623 732.4242 746.2958 755.3706 756.6015 785.3050 793.6889 818.8972 822.4823 827.9401 847.1947 855.8505 857.5133 869.4741 885.7114 888.8075 901.5382 921.1603 932.7091 941.9103 967.7237 971.1112 974.5464 977.6267 993.1320 1009.6279 1012.1479 1014.6240 1034.2334 1054.4494 1092.9507 1098.7405 1106.2413 1111.0874 1114.3177 1119.7650 1128.7628 1140.3419 1155.4190 1156.2686 1163.6276 1164.7064 1178.0933 1182.6694 1205.5112 1221.6841 1224.2211 1230.4098 1259.8285 1276.0982 1279.3892 1282.0009 1299.2523 1305.0604 1317.8287 1318.4706 1323.6988 1330.6859 1335.3141 1340.5424 1354.3544 1361.0768 1371.6458 1387.5625 1390.1335 1392.4179 1415.5057 1441.4926 1457.6185 1457.8185 1460.4286 1464.6533 1467.8893 1469.2776 1469.7197 1477.7263 1481.0916 1484.1608 1484.3492 1545.0795 1586.2974 1630.4596 1657.1880 2811.9960 2818.3591 2833.1585 2979.6148 2991.9782 2995.6126 3000.2274 3005.1898 3007.2193 3020.0028 3029.4826 3036.7524 3063.0271 3070.9732 3072.2483 3074.1436 3087.2696 3091.6424 3113.3124 3117.9635 3123.0548 3131.7476 3145.3788 3162.1630 3223.0829 3593.2374 4.8404 4.5330 3.8568 4.3862 4.3438 3.3925 3.1257 3.6679 4.2960 3.7599 3.6052 3.9245 4.4326 3.2028 2.7549 2.0356 1.7289 3.9761 2.1976 3.6426 3.1972 4.3821 3.7870 3.6935 4.5870 2.5131 4.3465 3.2934 2.7937 2.4931 3.0859 4.7832 4.1276 4.0321 3.7588 3.6167 5.7431 1.6253 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