Gaussian 09 GINC-KIMIK2125 CBGUSER 000032257 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.3123999999997 0 1 AuxInfo=1/0/N:31,28,26,29,27,24,21,25,22,23,20,19,18,8,5,16,14,30,12,9,7,4,17,15,13,11,10,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.1/rA:53O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s5;s7;s6s9;s8;s10s12;s4;s2s14;s7;s3s16;s6;s10;s15s18;s9;s11;s17s19;s12;s13;s21;s22s26;s24;s25s28;s1s2;s30;s5;s5;s8;s8;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;s27;s28;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23735.inp" -scrdir="/scratch/" chk=000032257.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000032257 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 31 31 31 30 3 15 30 17 46 5 6 14 9 32 33 11 18 8 10 16 12 34 35 11 21 13 19 22 13 24 25 15 36 20 17 37 23 20 38 23 39 40 26 41 27 42 43 28 44 29 45 27 47 48 29 49 50 31 51 52 53 1.2324 1.3828 1.4372 1.4006 1.4127 1.0116 1.5143 1.4131 1.3838 1.5145 1.0938 1.0939 1.4472 1.3847 1.5144 1.4129 1.3839 1.5143 1.0939 1.0939 1.413 1.3837 1.4471 1.3849 1.3849 1.4131 1.3837 1.3848 1.376 1.0815 1.3855 1.396 1.0839 1.4054 1.3982 1.0848 1.3982 1.0849 1.0863 1.3961 1.0843 1.3983 1.0848 1.0879 1.396 1.0843 1.3982 1.0849 1.4054 1.0869 1.0869 1.4056 1.0868 1.0869 1.5166 1.0948 1.0932 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 15 2 2 17 5 5 6 4 4 4 9 9 32 4 4 11 8 8 10 7 7 7 12 12 34 5 5 11 7 7 13 6 6 9 8 8 13 10 10 12 4 4 15 2 2 14 7 7 17 3 3 16 6 6 20 10 10 23 15 15 18 9 9 26 11 11 27 17 17 19 12 12 28 13 13 29 21 21 27 22 22 26 24 24 29 25 25 28 1 1 2 30 30 30 51 51 52 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 15 30 30 17 46 46 6 14 14 9 32 33 32 33 33 11 18 18 10 16 16 12 34 35 34 35 35 11 21 21 13 19 19 9 22 22 13 24 24 12 25 25 15 36 36 14 20 20 17 37 37 16 23 23 20 38 38 23 39 39 18 40 40 26 41 41 27 42 42 19 43 43 28 44 44 29 45 45 27 47 47 26 48 48 29 49 49 28 50 50 2 31 31 51 52 53 52 53 53 121.3749 117.2437 121.3814 120.6374 118.221 121.1275 110.4949 128.0083 121.4968 101.763 110.7399 110.7414 110.7587 110.7418 111.6913 108.6204 120.5303 130.8493 110.4948 128.0046 121.5006 101.7621 110.7405 110.7418 110.7554 110.7533 111.684 110.4869 128.0076 121.5056 108.6295 120.5276 130.8429 108.6348 130.8406 120.5246 110.4879 128.016 121.4961 108.6257 130.8484 120.5259 116.4573 118.2243 125.1712 118.1392 118.0642 123.7965 117.9577 118.6611 123.3808 119.6756 119.5223 120.8021 118.2595 121.6313 120.1091 118.2549 121.6391 120.1059 119.4595 122.1679 118.3695 117.9535 121.3205 120.726 118.2579 121.6402 120.1019 120.9572 120.1289 118.914 117.9634 121.3149 120.7216 118.2636 121.643 120.0934 120.8126 119.697 119.4903 120.9458 119.6072 119.4471 120.8051 119.7046 119.4903 120.9459 119.6136 119.4405 125.9187 117.9652 116.106 109.1602 110.9805 110.4207 107.6588 108.0047 110.5168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 30 30 3 3 30 30 3 3 15 15 2 2 46 46 6 6 6 14 14 14 5 5 14 14 5 5 6 6 4 4 32 32 33 33 4 4 18 18 4 4 11 11 10 10 10 16 16 16 8 8 16 16 8 8 10 10 7 7 34 34 35 35 5 5 21 21 5 5 11 11 7 7 19 19 7 7 13 13 6 6 9 9 8 8 24 24 8 8 13 13 10 10 12 12 4 4 36 36 2 2 14 14 7 7 37 37 3 3 16 16 6 6 38 38 10 10 39 39 9 9 41 41 11 11 42 42 12 12 44 44 13 13 45 45 21 21 47 47 24 24 49 49 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 3 3 3 3 15 15 15 15 30 30 30 30 17 17 17 17 5 5 5 5 5 5 6 6 6 6 14 14 14 14 9 9 9 9 9 9 11 11 11 11 18 18 18 18 8 8 8 8 8 8 10 10 10 10 16 16 16 16 12 12 12 12 12 12 11 11 11 11 21 21 21 21 13 13 13 13 19 19 19 19 22 22 22 22 13 13 13 13 24 24 24 24 25 25 25 25 15 15 15 15 20 20 20 20 17 17 17 17 23 23 23 23 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 29 29 29 29 31 31 31 31 31 31 17 46 17 46 14 20 14 20 1 31 1 31 16 23 16 23 9 32 33 9 32 33 11 18 11 18 15 36 15 36 11 21 11 21 11 21 9 22 9 22 20 38 20 38 12 34 35 12 34 35 13 19 13 19 17 37 17 37 13 24 13 24 13 24 6 22 6 22 26 41 26 41 12 25 12 25 23 39 23 39 27 42 27 42 10 25 10 25 28 44 28 44 29 45 29 45 2 20 2 20 18 40 18 40 3 23 3 23 19 43 19 43 15 40 15 40 17 43 17 43 27 47 27 47 26 48 26 48 29 49 29 49 28 50 28 50 22 48 22 48 25 50 25 50 51 52 53 51 52 53 -88.751 89.8979 91.2511 -90.1 150.0177 -30.0033 -29.9845 149.9945 178.8069 -0.0065 -1.191 179.9956 -1.2033 178.7294 -179.8125 0.1202 0.0184 -117.755 117.7729 179.9901 62.2168 -62.2554 -0.0131 179.978 -179.987 0.0041 -179.9679 4.2114 0.001 -175.8196 -0.0175 -179.9764 117.7423 -62.2166 -117.7717 62.2694 0.0014 179.9871 -179.9885 -0.0028 -0.0095 -179.8609 179.9793 0.1279 0.011 -117.7583 117.7783 179.9872 62.218 -62.2454 -0.0121 179.9815 -179.9902 0.0034 -179.9678 0.2589 0.0061 -179.7672 -0.006 -179.9748 117.7526 -62.2162 -117.7651 62.2662 0.0109 -179.9766 179.9729 -0.0146 179.9597 -0.0319 0.0049 -179.9868 0.008 179.9788 -179.9847 -0.0139 -0.0096 -179.9921 179.9824 -0.0001 -179.9673 0.0099 0.017 179.9942 -0.0008 -179.9752 179.9703 -0.0041 179.9691 -0.0204 0.0034 -179.9861 -179.9652 0.0289 0.0027 179.9968 179.9771 -0.0006 -4.5285 175.4939 -179.9826 -0.6337 -0.005 179.344 179.9225 -0.0093 -0.3157 179.7524 -179.9287 0.0573 0.0032 179.9893 0.0098 -179.3638 179.8636 0.4899 0.0064 -179.9799 179.9891 0.0029 0.0017 -179.9967 179.9934 -0.005 -0.0106 179.9934 -179.9881 0.0159 -0.0015 -179.9961 179.988 -0.0066 -0.0008 179.9993 -179.995 0.0051 0.0013 179.9973 179.9996 -0.0044 0.0002 -179.9999 179.9949 -0.0053 -7.5271 -126.0286 111.0621 171.3848 52.8833 -70.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 318 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 53 53 53 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= 26565 NPrTT= 137220 LenC2= 20566 LenP2D= 62190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.77D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00267 0.00398 0.00895 0.00896 0.01175 0.01375 0.01381 0.01503 0.01549 0.01557 0.01562 0.01755 0.01784 0.01854 0.01870 0.01907 0.01978 0.01982 0.02053 0.02057 0.02058 0.02083 0.02089 0.02089 0.02092 0.02096 0.02102 0.02129 0.02196 0.02205 0.02206 0.02209 0.02218 0.02219 0.02220 0.02230 0.02230 0.02231 0.02280 0.02303 0.02316 0.02620 0.03730 0.04886 0.04918 0.06272 0.07008 0.07082 0.07133 0.08502 0.08507 0.09307 0.09312 0.15048 0.15325 0.15622 0.15962 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16029 0.16129 0.16301 0.21984 0.22000 0.22249 0.22463 0.22463 0.22593 0.22605 0.23434 0.23486 0.23806 0.24104 0.24149 0.24479 0.24528 0.24624 0.24720 0.24799 0.24997 0.25022 0.25085 0.25247 0.29984 0.30192 0.30255 0.30297 0.30588 0.33383 0.34165 0.34240 0.34369 0.34373 0.34377 0.34415 0.34556 0.35060 0.35169 0.35176 0.35183 0.35218 0.35398 0.35410 0.35414 0.35424 0.35453 0.35481 0.35500 0.35637 0.35871 0.37322 0.37699 0.37791 0.37947 0.40496 0.40564 0.42054 0.42659 0.42776 0.42793 0.43039 0.43350 0.43693 0.43949 0.44305 0.45322 0.45688 0.45790 0.45828 0.46285 0.46464 0.47401 0.47443 0.47455 0.47753 0.47941 0.47955 0.48124 0.48889 0.49907 0.56785 0.80112 0.88961 RFO step: Lambda=-4.89441678D-08. 1 2 3 0.00161665 0.00000161 0.00000000 0.00000099 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 2.38706 2.65374 2.74720 2.69150 2.67399 1.93147 2.88163 2.69543 2.65010 2.88206 2.09324 2.09320 2.78538 2.66598 2.88097 2.69868 2.65059 2.88306 2.09337 2.09335 2.70213 2.65583 2.78529 2.67029 2.67030 2.70226 2.65472 2.67050 2.69459 2.05935 2.69325 2.68823 2.06866 2.69315 2.66440 2.07018 2.66352 2.07049 2.06453 2.68012 2.07169 2.67296 2.07125 2.07361 2.68085 2.07180 2.67359 2.07133 2.67881 2.07083 2.07098 2.67811 2.07071 2.07115 2.87902 2.07913 2.08593 2.08646 2.05139 2.03123 2.20053 2.13504 2.02466 2.08406 1.91777 2.23906 2.12636 1.79624 1.95242 1.95019 1.95491 1.95492 1.85771 1.89940 2.08301 2.30077 1.91751 2.24612 2.11955 1.79695 1.95043 1.95228 1.95374 1.95435 1.85858 1.91947 2.26050 2.10322 1.89850 2.08766 2.29702 1.89190 2.28892 2.10237 1.91881 2.25935 2.10502 1.89301 2.28990 2.10027 2.07036 2.12189 2.09085 2.13019 2.06313 2.08966 2.07075 2.11564 2.09665 2.11944 2.06467 2.09877 2.08590 2.11428 2.08299 2.08572 2.11127 2.08619 2.11107 2.09424 2.07774 2.07708 2.10910 2.09701 2.07393 2.11093 2.09832 2.10391 2.08600 2.09326 2.07727 2.10910 2.09681 2.07447 2.11132 2.09740 2.10364 2.09146 2.08808 2.10613 2.09045 2.08661 2.10219 2.09205 2.08894 2.10715 2.08969 2.08635 2.13106 2.12834 2.02378 1.87143 1.95091 1.95063 1.91180 1.90956 1.86946 -1.53575 1.30569 1.61359 -1.82816 -2.99334 0.12618 0.13967 -3.02400 -3.11107 0.02654 0.03902 -3.10655 -0.10379 3.06458 -2.93540 0.23297 -0.00202 -2.10371 2.09857 3.14049 1.03880 -1.04211 0.00145 -3.13851 -3.14099 0.00224 -3.14113 0.01465 0.00148 -3.12593 0.00190 -3.14022 2.10187 -1.04024 -2.09544 1.04563 -0.00020 3.14099 3.13948 -0.00251 -0.00336 3.13373 3.14031 -0.00579 0.00263 -2.09709 2.10401 3.13958 1.03986 -1.04223 -0.00226 3.13571 -3.13960 -0.00163 -3.13569 -0.01250 0.00078 3.12398 -0.00209 3.14122 2.09535 -1.04452 -2.10204 1.04127 -0.00113 3.14082 3.14094 -0.00031 -3.14057 0.00034 0.00045 3.14137 0.00088 -3.14144 -3.13650 0.00437 0.00304 -3.14059 3.14004 -0.00359 -3.14119 0.00041 -0.00004 3.14157 0.00085 -3.14012 3.14090 -0.00007 3.13992 -0.00111 0.00021 -3.14083 -3.14091 0.00047 -0.00011 3.14127 3.11516 -0.00403 -0.04035 3.12364 -3.11711 0.04206 0.00294 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0.00001 0.00009 -0.00010 0.00007 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00011 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00059 0.00042 -0.00018 0.00030 0.00005 0.00124 -0.00219 0.00160 -0.00183 -0.00064 -0.00085 -0.00104 -0.00126 0.00010 0.00028 0.00050 0.00068 -0.00215 -0.00191 0.00138 0.00162 -0.00026 -0.00057 -0.00045 -0.00020 -0.00051 -0.00039 0.00035 0.00028 0.00029 0.00023 -0.00002 -0.00018 0.00005 -0.00011 0.00007 0.00021 0.00035 0.00049 0.00022 0.00036 -0.00030 -0.00026 -0.00022 -0.00018 -0.00026 -0.00031 -0.00035 -0.00040 -0.00001 -0.00007 0.00005 0.00009 0.00003 0.00016 -0.00001 0.00000 -0.00011 -0.00010 -0.00003 -0.00013 0.00008 -0.00002 0.00004 0.00000 0.00012 0.00008 -0.00001 -0.00005 0.00013 0.00009 0.00001 -0.00003 -0.00015 -0.00003 0.00000 0.00011 0.00004 0.00001 0.00003 0.00000 0.00000 0.00010 0.00001 0.00011 -0.00006 0.00002 -0.00001 0.00007 -0.00005 -0.00003 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00051 -0.00029 -0.00035 -0.00013 0.00047 0.00084 0.00026 0.00063 0.00028 0.00003 0.00038 0.00013 -0.00037 -0.00028 -0.00013 -0.00004 0.00002 -0.00034 0.00007 -0.00029 0.00011 0.00002 0.00002 -0.00008 0.00007 0.00005 -0.00005 -0.00006 0.00008 0.00005 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00011 -0.00008 -0.00009 -0.00006 0.00004 0.00002 0.00001 0.00000 0.00218 0.00275 0.00280 0.00200 0.00256 0.00261 2.38713 2.65378 2.74728 2.69135 2.67412 1.93152 2.88158 2.69538 2.65006 2.88203 2.09323 2.09324 2.78539 2.66599 2.88093 2.69867 2.65055 2.88303 2.09338 2.09337 2.70211 2.65582 2.78528 2.67028 2.67030 2.70223 2.65472 2.67051 2.69460 2.05935 2.69330 2.68825 2.06864 2.69315 2.66437 2.07018 2.66350 2.07049 2.06453 2.68010 2.07168 2.67295 2.07124 2.07361 2.68084 2.07179 2.67356 2.07132 2.67880 2.07083 2.07098 2.67811 2.07070 2.07116 2.87901 2.07911 2.08603 2.08635 2.05157 2.03107 2.20052 2.13480 2.02437 2.08368 1.91778 2.23901 2.12639 1.79624 1.95257 1.95012 1.95511 1.95479 1.85758 1.89939 2.08300 2.30079 1.91750 2.24610 2.11957 1.79696 1.95048 1.95230 1.95376 1.95439 1.85845 1.91946 2.26050 2.10322 1.89849 2.08764 2.29705 1.89189 2.28892 2.10237 1.91880 2.25933 2.10505 1.89302 2.28992 2.10024 2.07036 2.12207 2.09067 2.13021 2.06312 2.08964 2.07076 2.11573 2.09655 2.11951 2.06462 2.09874 2.08591 2.11426 2.08301 2.08573 2.11127 2.08619 2.11107 2.09435 2.07763 2.07708 2.10908 2.09703 2.07393 2.11093 2.09833 2.10393 2.08599 2.09325 2.07726 2.10907 2.09685 2.07447 2.11132 2.09740 2.10364 2.09145 2.08810 2.10614 2.09041 2.08663 2.10217 2.09207 2.08895 2.10717 2.08965 2.08636 2.13105 2.12834 2.02378 1.87143 1.95032 1.95105 1.91162 1.90986 1.86951 -1.53451 1.30349 1.61519 -1.82999 -2.99398 0.12533 0.13863 -3.02526 -3.11097 0.02683 0.03952 -3.10587 -0.10594 3.06267 -2.93402 0.23459 -0.00228 -2.10428 2.09811 3.14029 1.03829 -1.04250 0.00180 -3.13822 -3.14070 0.00246 -3.14114 0.01447 0.00153 -3.12604 0.00197 -3.14001 2.10223 -1.03976 -2.09521 1.04599 -0.00050 3.14073 3.13926 -0.00269 -0.00362 3.13342 3.13996 -0.00618 0.00262 -2.09716 2.10406 3.13967 1.03989 -1.04207 -0.00227 3.13571 -3.13971 -0.00173 -3.13572 -0.01263 0.00087 3.12396 -0.00205 3.14122 2.09548 -1.04444 -2.10206 1.04122 -0.00099 3.14091 3.14095 -0.00033 -3.14072 0.00031 0.00045 3.14148 0.00091 -3.14143 -3.13648 0.00437 0.00304 -3.14049 3.14005 -0.00348 -3.14126 0.00044 -0.00006 -3.14155 0.00080 -3.14014 3.14088 -0.00006 3.13997 -0.00111 0.00021 -3.14086 -3.14089 0.00047 -0.00011 3.14124 3.11465 -0.00432 -0.04070 3.12352 -3.11664 0.04290 0.00320 -3.12045 -3.11539 -0.00133 0.04449 -3.12464 3.11761 -0.01934 0.00270 -3.13426 0.00083 3.12465 -3.13629 -0.01247 -0.00354 3.13340 3.13996 -0.00629 -0.00019 3.14120 -3.14122 0.00017 0.00032 -3.14121 -3.14137 0.00028 -0.00020 3.14153 3.14088 -0.00058 0.00013 -3.14138 -3.14123 0.00045 -0.00020 3.14133 -3.14159 -0.00006 0.00003 3.14153 3.14149 -0.00019 -0.02405 -2.11894 2.06911 3.12133 1.02644 -1.06869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.006983 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332711e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 31 31 31 30 3 15 30 17 46 5 6 14 9 32 33 11 18 8 10 16 12 34 35 11 21 13 19 22 13 24 25 15 36 20 17 37 23 20 38 23 39 40 26 41 27 42 43 28 44 29 45 27 47 48 29 49 50 31 51 52 53 1.2632 1.4043 1.4538 1.4243 1.415 1.0221 1.5249 1.4264 1.4024 1.5251 1.1077 1.1077 1.474 1.4108 1.5245 1.4281 1.4026 1.5256 1.1078 1.1078 1.4299 1.4054 1.4739 1.4131 1.4131 1.43 1.4048 1.4132 1.4259 1.0898 1.4252 1.4225 1.0947 1.4252 1.4099 1.0955 1.4095 1.0957 1.0925 1.4183 1.0963 1.4145 1.0961 1.0973 1.4186 1.0963 1.4148 1.0961 1.4176 1.0958 1.0959 1.4172 1.0958 1.096 1.5235 1.1002 1.1038 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 15 2 2 17 5 5 6 4 4 4 9 9 32 4 4 11 8 8 10 7 7 7 12 12 34 5 5 11 7 7 13 6 6 9 8 8 13 10 10 12 4 4 15 2 2 14 7 7 17 3 3 16 6 6 20 10 10 23 15 15 18 9 9 26 11 11 27 17 17 19 12 12 28 13 13 29 21 21 27 22 22 26 24 24 29 25 25 28 1 1 2 30 30 30 51 51 52 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 15 30 30 17 46 46 6 14 14 9 32 33 32 33 33 11 18 18 10 16 16 12 34 35 34 35 35 11 21 21 13 19 19 9 22 22 13 24 24 12 25 25 15 36 36 14 20 20 17 37 37 16 23 23 20 38 38 23 39 39 18 40 40 26 41 41 27 42 42 19 43 43 28 44 44 29 45 45 27 47 47 26 48 48 29 49 49 28 50 50 2 31 31 51 52 53 52 53 53 117.5362 116.3811 126.081 122.3288 116.0046 119.4076 109.88 128.2885 121.8315 102.9168 111.8655 111.7377 112.008 112.0089 106.439 108.8277 119.3477 131.8245 109.865 128.693 121.4414 102.9574 111.7512 111.8576 111.9409 111.976 106.489 109.9775 129.5171 120.5054 108.7759 119.614 131.6097 108.3979 131.1453 120.4569 109.9398 129.4513 120.6087 108.4617 131.2016 120.3367 118.6228 121.5752 119.797 122.0508 118.2087 119.7285 118.6451 121.2172 120.1293 121.4348 118.2967 120.2507 119.5134 121.1393 119.3468 119.5031 120.9666 119.5301 120.9556 119.9912 119.0457 119.0079 120.8423 120.1499 118.8276 120.9476 120.2247 120.5453 119.5192 119.935 119.0189 120.8428 120.1383 118.8583 120.9695 120.1722 120.53 119.8318 119.6383 120.6723 119.7737 119.554 120.4467 119.8656 119.6876 120.7307 119.7304 119.539 122.1009 121.9447 115.954 107.2249 111.7788 111.7629 109.5382 109.4096 107.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 30 30 3 3 30 30 3 3 15 15 2 2 46 46 6 6 6 14 14 14 5 5 14 14 5 5 6 6 4 4 32 32 33 33 4 4 18 18 4 4 11 11 10 10 10 16 16 16 8 8 16 16 8 8 10 10 7 7 34 34 35 35 5 5 21 21 5 5 11 11 7 7 19 19 7 7 13 13 6 6 9 9 8 8 24 24 8 8 13 13 10 10 12 12 4 4 36 36 2 2 14 14 7 7 37 37 3 3 16 16 6 6 38 38 10 10 39 39 9 9 41 41 11 11 42 42 12 12 44 44 13 13 45 45 21 21 47 47 24 24 49 49 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 3 3 3 3 15 15 15 15 30 30 30 30 17 17 17 17 5 5 5 5 5 5 6 6 6 6 14 14 14 14 9 9 9 9 9 9 11 11 11 11 18 18 18 18 8 8 8 8 8 8 10 10 10 10 16 16 16 16 12 12 12 12 12 12 11 11 11 11 21 21 21 21 13 13 13 13 19 19 19 19 22 22 22 22 13 13 13 13 24 24 24 24 25 25 25 25 15 15 15 15 20 20 20 20 17 17 17 17 23 23 23 23 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 29 29 29 29 31 31 31 31 31 17 46 17 46 14 20 14 20 1 31 1 31 16 23 16 23 9 32 33 9 32 33 11 18 11 18 15 36 15 36 11 21 11 21 11 21 9 22 9 22 20 38 20 38 12 34 35 12 34 35 13 19 13 19 17 37 17 37 13 24 13 24 13 24 6 22 6 22 26 41 26 41 12 25 12 25 23 39 23 39 27 42 27 42 10 25 10 25 28 44 28 44 29 45 29 45 2 20 2 20 18 40 18 40 3 23 3 23 19 43 19 43 15 40 15 40 17 43 17 43 27 47 27 47 26 48 26 48 29 49 29 49 28 50 28 50 22 48 22 48 25 50 25 50 51 52 53 51 52 -87.9918 74.8104 92.452 -104.7459 -171.5056 7.2296 8.0025 -173.2623 -178.251 1.5208 2.2358 -177.9923 -5.9465 175.5874 -168.1858 13.3481 -0.1158 -120.5335 120.2391 179.9368 59.519 -59.7084 0.0832 -179.8232 -179.9654 0.1282 -179.9733 0.8394 0.0849 -179.1024 0.1087 -179.9213 120.4284 -59.6015 -120.0596 59.9105 -0.0117 179.9654 179.8789 -0.1441 -0.1924 179.5497 179.9265 -0.3315 0.1507 -120.1543 120.5507 179.8847 59.5797 -59.7153 -0.1292 179.6631 -179.8859 -0.0936 -179.6619 -0.7161 0.0449 178.9907 -0.1196 179.9789 120.055 -59.8465 -120.4383 59.6602 -0.0645 179.9556 179.9623 -0.0176 -179.9413 0.0197 0.026 179.987 0.0502 -179.9912 -179.7083 0.2503 0.174 -179.9425 179.911 -0.2055 -179.9772 0.0237 -0.0024 -180.0016 0.0485 -179.9154 179.9602 -0.0037 179.9042 -0.0638 0.0118 -179.9563 -179.961 0.0271 -0.0065 179.9816 178.4858 -0.2307 -2.312 178.9715 -178.5971 2.4096 0.1684 -178.8248 -178.5146 -0.0782 2.5278 -179.0357 178.6473 -1.0925 0.1623 -179.5775 0.0464 179.049 -179.7004 -0.6977 -0.2094 179.5293 179.9054 -0.3559 -0.0148 179.9746 -179.9761 0.0133 0.0136 -179.9812 -179.9872 0.0179 -0.0097 179.9965 179.9586 -0.0352 0.0086 -179.9872 -179.9796 0.0246 -0.0051 179.9897 -179.9946 0.0003 -0.0005 179.9953 179.9933 -0.0109 -1.5029 -121.5639 118.391 178.7248 58.6639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.3123999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.9158 0.0328 -1.8854 2.0963 -176.7685 -175.2257 -165.6520 10.8088 0.5831 17.3806 -4.2198 -2.6770 6.8967 10.8088 0.5831 17.3806 10.6639 -14.7386 -31.0857 -29.1147 95.1489 -27.1981 10.9306 16.2415 -28.5648 -6.7584 -18244.0260 -4327.7762 -1611.5902 111.4891 327.7088 48.4134 167.6044 -31.7958 86.5718 -3660.7876 -3113.4818 -990.3650 81.8470 -111.9988 86.1440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.3123999999997 AuxInfo=1/0/N:31,28,26,29,27,24,21,25,22,23,20,19,18,8,5,16,14,30,12,9,7,4,17,15,13,11,10,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.1/rA:53O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s5;s7;s6s9;s8;s10s12;s4;s2s14;s7;s3s16;s6;s10;s15s18;s9;s11;s17s19;s12;s13;s21;s22s26;s24;s25s28;s1s2;s30;s5;s5;s8;s8;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;s27;s28;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454406 0.0624779 0.0548706 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= 329 329 329 329 329 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 26565 NPrTT= 137220 LenC2= 20169 LenP2D= 60885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.90D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 325 326 326 327 327 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1262.67696000305 -1262.58455026900 0.092409734055 -1262.99792287705 -0.413372608054 -1263.06779689962 -0.069874022570 -1263.21141629220 -0.143619392578 -1263.21666591033 -0.005249618127 -1263.21811708521 -0.001451174882 -1263.21831550569 -0.000198420486 -1263.21832832158 -0.000012815889 -1263.21826005040 0.000068271186 -1263.21826100991 -0.000000959511 -1263.21826120967 -0.000000199765 -1263.21826194600 -0.000000736326 -1263.21826199271 -0.000000046708 -1263.21826199459 -0.000000001885 -1263.21826199511 -0.000000000523 -1263.21826199520 -0.000000000082 -1263.21826199533 -0.000000000137 -1263.21826200 18 1.258711610728e+03 -8.338561409763e+03 3.116213198319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918850. IVT= 399560 IEndB= 399560 NGot= 4160749568 MDV= 2186199979 LenX= 2186199979 LenY= 2186074222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60318917e-01 1.29009368e-02 -7.41761778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 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 0.038285038 0.005913685 0.027505859 0.003505293 -0.005456282 0.006267415 -0.004687508 0.007068188 -0.004684004 0.006292511 0.003029459 0.006426864 -0.000450681 0.000494999 -0.014074209 0.005034261 0.002245269 0.005589771 0.000113374 0.003685201 0.004732110 -0.006474834 -0.004572547 -0.011004943 -0.006445610 -0.005142049 0.010334952 -0.002320412 0.006377761 0.005740428 -0.002117287 -0.001687777 0.005265462 0.010227208 -0.001393426 0.006843871 0.005443749 -0.000552185 0.003700221 0.015180058 0.022083878 0.021301855 -0.033678279 -0.023834894 -0.006058680 -0.000693194 0.009343612 0.012918114 0.016661348 -0.013271650 -0.006665230 -0.004669398 -0.002776349 -0.012074097 0.001896657 -0.008725819 -0.008694693 0.008656556 0.004378767 -0.021133898 0.001911922 0.001700098 0.006370981 0.005240236 0.004161853 -0.012318128 -0.003279495 -0.006347523 -0.010259500 0.001781177 0.003377265 0.005654044 -0.011002243 0.000323184 -0.008828053 0.011077129 0.008895085 -0.003907459 0.007021818 0.005601861 -0.004453754 -0.012980780 0.008114337 -0.000954995 -0.008630103 0.004752848 -0.001396160 -0.033363239 -0.021011373 -0.008034518 -0.001849048 -0.003954940 -0.003009413 0.000778641 -0.002633877 0.009522448 -0.002042846 0.001802753 0.009939060 0.006542786 0.004417050 0.006125118 0.003992765 0.000894143 0.009232542 -0.004061111 -0.006956551 0.002487593 0.007849273 -0.002690771 0.001743303 0.002024296 0.001852006 -0.006479444 -0.004926392 -0.000624894 -0.004873734 -0.005903595 -0.003244610 -0.000967133 0.001553083 0.001256718 0.007550075 -0.001722675 -0.001374811 -0.007209005 0.002236227 -0.004763603 -0.004170272 0.002267349 0.003772252 0.006511847 -0.001904535 -0.003747053 -0.006196093 0.000146922 -0.004551730 -0.005848971 0.004946133 0.003925420 0.000883841 0.003733667 0.002943630 -0.003994559 -0.004230428 0.004490332 0.001930600 -0.005552977 0.001895902 -0.002378686 0.003797543 0.000355286 0.004057191 -0.006474829 -0.002179831 -0.005768937 -0.008735524 0.002341699 -0.003196997 0.038285038 0.008817373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.24453587702 -1263.24472751388 -0.000191636854 -1263.24472698839 0.000000525487 -1263.24469132128 0.000035667109 -1263.24468806778 0.000003253500 -1263.24469337536 -0.000005307581 -1263.24469388717 -0.000000511806 -1263.24469398862 -0.000000101455 -1263.24469398967 -0.000000001041 -1263.24469399006 -0.000000000393 -1263.24469399024 -0.000000000180 -1263.24469399 11 1.256784475128e+03 -8.239083998758e+03 3.067558171285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918850. IVT= 399560 IEndB= 399560 NGot= 4160749568 MDV= 2186199979 LenX= 2186199979 LenY= 2186074222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748005 -14.084665 -14.059574 -10.014872 -9.960706 -9.957067 -9.916965 -9.912821 -9.912526 -9.912493 -9.910726 -9.909919 -9.909889 -9.909594 -9.909499 -9.909309 -9.909095 -9.908785 -9.907542 -9.907496 -9.907476 -9.904516 -9.904281 -9.904104 -9.903859 -9.903543 -9.903277 -9.903037 -9.902622 -9.902385 -9.900230 -0.974946 -0.934548 -0.816221 -0.807511 -0.796018 -0.768400 -0.755307 -0.728849 -0.719384 -0.697803 -0.693378 -0.678353 -0.675211 -0.672706 -0.648920 -0.639363 -0.626842 -0.623271 -0.588011 -0.580731 -0.554631 -0.544745 -0.541834 -0.525278 -0.522117 -0.519863 -0.510667 -0.486395 -0.480346 -0.463233 -0.462822 -0.438152 -0.430610 -0.426867 -0.413647 -0.412433 -0.406961 -0.400891 -0.398550 -0.392960 -0.392217 -0.389724 -0.387848 -0.384533 -0.380394 -0.369413 -0.365791 -0.364672 -0.360580 -0.356671 -0.352363 -0.348007 -0.339357 -0.330775 -0.328639 -0.322719 -0.319683 -0.313432 -0.312716 -0.311252 -0.295522 -0.294547 -0.291310 -0.291239 -0.284400 -0.275824 -0.235912 -0.231046 -0.229620 -0.225975 -0.218135 -0.217748 -0.210700 -0.186953 -0.175042 -0.066122 -0.056409 -0.048234 -0.043373 -0.034263 -0.029272 -0.026282 0.003468 0.008331 0.040523 0.073626 0.076461 0.079647 0.082119 0.089933 0.092958 0.097366 0.098511 0.107156 0.112757 0.118645 0.121501 0.126306 0.127460 0.129835 0.130804 0.133816 0.136593 0.137965 0.140535 0.150080 0.155244 0.159113 0.165954 0.168802 0.170678 0.176677 0.180857 0.182901 0.188608 0.195849 0.200201 0.208504 0.210687 0.217237 0.218360 0.220884 0.221775 0.225609 0.228508 0.230156 0.232031 0.242674 0.245025 0.249689 0.253688 0.259256 0.261671 0.266885 0.272948 0.275255 0.282252 0.284907 0.289143 0.291235 0.299996 0.301269 0.303437 0.304313 0.304957 0.309786 0.317243 0.323388 0.329333 0.331533 0.337085 0.338245 0.344232 0.351750 0.355293 0.357072 0.359901 0.361978 0.363596 0.365053 0.369226 0.372073 0.375709 0.378043 0.380365 0.383664 0.385904 0.388855 0.392968 0.397567 0.403583 0.406072 0.409588 0.410075 0.416453 0.418099 0.419261 0.423243 0.429334 0.430728 0.436389 0.436599 0.441644 0.443724 0.446323 0.450989 0.457958 0.463476 0.474555 0.482242 0.488814 0.492829 0.496805 0.510856 0.513222 0.518116 0.522004 0.523878 0.529764 0.534044 0.536552 0.543972 0.557679 0.571872 0.575017 0.579297 0.590361 0.597609 0.602383 0.611424 0.612591 0.621698 0.625757 0.631879 0.636420 0.644315 0.645135 0.652906 0.661347 0.688420 0.701485 0.706566 0.714547 0.725265 0.732228 0.737967 0.740083 0.761628 0.768024 0.780984 0.786892 0.794263 0.805061 0.816448 0.836679 0.839575 0.850155 0.883882 0.899298 0.909185 0.918357 0.926750 0.928470 0.932067 0.939536 0.948152 0.954995 0.960332 0.973320 0.974453 0.980510 0.996067 1.004557 1.012330 1.014127 1.021650 1.039959 1.047182 1.087189 1.095255 1.102059 1.107071 1.115271 1.125427 1.143458 1.148089 1.152766 1.156229 1.161513 1.176831 1.188039 1.204578 1.206515 1.214414 1.232036 1.235979 1.254460 1.267750 1.286390 1.302917 1.334956 1.401260 1.424338 1.431997 1.447709 1.459889 1.468236 1.480374 1.489311 1.504491 1.563457 1.695031 22.274508 22.290152 22.407570 22.452305 22.457092 22.531384 22.540774 22.578032 22.580615 22.593631 22.605682 22.620254 22.623783 22.629066 22.649938 22.650641 22.673497 22.676727 22.709907 22.710115 22.733529 22.743656 22.752905 22.767133 22.794242 22.798552 22.822641 22.825698 31.498912 31.532016 41.542553 29.117095 22.046754 22.046762 15.958210 15.956389 15.956761 15.952894 15.954591 15.952599 15.955059 15.953203 15.953405 15.952568 15.954861 15.953059 15.953909 15.952057 15.954503 15.952618 15.952477 15.955537 15.955566 15.954780 15.956198 15.955337 15.955864 15.954376 15.955298 15.956405 15.954763 15.952478 2.192919 2.371338 1.639982 1.464548 1.670445 1.516261 1.616616 1.520022 1.573907 1.576088 1.615573 1.549389 1.622564 1.637071 1.713802 1.672471 1.549261 1.577286 1.549462 1.552479 1.448010 1.543047 1.538758 1.526983 1.476418 1.454438 1.561846 1.446615 1.390449 1.142923 1.147407 1.510979 1.386716 1.399711 1.375592 1.373279 1.181783 0.906924 0.911361 1.306021 1.313412 1.337405 1.272508 1.317434 1.359517 1.521952 1.332676 1.374599 1.349226 1.416954 1.564261 1.341963 1.166259 1.541118 1.558729 1.074540 1.000991 1.221602 1.439852 1.434844 1.482926 1.470742 1.447825 1.446845 1.291734 1.481833 1.396479 1.342808 1.234454 1.170481 1.165091 1.175236 2.252572 1.414151 1.532095 1.608186 1.462099 1.346236 1.373945 1.846205 1.457230 1.516358 1.565608 1.640865 1.854382 1.493942 1.553914 1.593330 1.392615 1.338346 1.368450 1.214151 1.388523 1.177212 1.267276 1.182661 1.181601 1.253663 1.110357 1.169204 1.166788 1.418640 1.574162 1.827063 1.457402 1.194004 1.384635 1.342457 1.172825 1.290668 1.268195 1.370822 1.406596 1.055331 1.256321 1.364466 1.581831 1.376843 1.205805 1.426683 1.432233 1.474573 1.673804 1.257636 1.332809 1.565148 1.638148 1.216226 1.501932 1.603823 1.462202 1.302540 1.372895 1.407249 1.380871 1.311684 1.429048 1.578132 1.598603 1.732666 1.350993 1.789665 1.707746 1.500381 1.425061 1.634895 1.424350 1.552136 1.568305 1.733259 1.268474 1.403067 1.476013 1.537061 1.816732 1.700478 1.578427 1.789122 1.807001 1.719667 1.748531 1.843466 1.848069 1.980092 1.858464 1.726149 1.859836 1.615903 2.032049 1.765501 1.988007 1.998503 1.861221 2.249529 2.060869 2.036310 2.036221 1.856732 1.803210 1.978881 1.807530 2.121942 2.103085 2.422915 2.150396 1.808759 2.168572 2.264906 1.601907 2.261005 1.636349 1.868186 2.650662 1.630299 1.731650 1.966789 1.797831 1.844077 1.955539 2.038371 2.106813 1.990467 1.981717 1.988966 2.179143 1.938361 2.512358 2.314443 2.338448 3.005388 2.879568 2.096683 2.256107 2.318394 2.527504 3.123442 2.858989 2.727404 2.752482 2.405181 2.329867 2.407159 2.456891 2.695320 2.385017 2.234444 2.610141 2.390637 2.371061 2.683894 2.535755 2.543596 2.455919 2.358861 2.432281 2.429481 2.510275 2.699243 2.712450 2.644669 2.908954 2.972490 2.973959 2.942116 2.889814 2.799722 2.904212 2.854670 2.914533 2.958088 2.875641 2.893475 2.713889 2.910656 2.960848 2.914180 2.987913 2.801218 2.856217 2.673230 2.604307 2.804496 2.691168 2.780851 2.692827 2.811695 2.651767 2.755659 2.799091 2.836480 2.880639 2.866281 2.776168 2.763097 2.991561 3.023783 3.078386 2.867165 2.686869 2.830604 2.851291 3.039935 2.975452 2.937005 2.882505 3.254179 2.904032 2.993966 2.955156 3.813758 3.901832 4.981360 57.411488 57.410220 57.404839 57.407598 57.407432 57.412507 57.412472 57.407804 57.407200 57.401159 57.404056 57.406817 57.391179 57.408265 57.413402 57.414247 57.397134 57.397888 57.389447 57.389805 57.393563 57.394890 57.403253 57.401337 57.386518 57.388089 57.383349 57.383360 80.089396 80.049669 105.845265 1.256784475128D+03 PT14696.500S Mon May 1 00:32:27 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13246 0.85923 0.97122 0.84822 1.14463 1.17215 1.08690 0.31661 0.39712 0.29738 1.15913 0.83105 0.81342 0.74849 0.98303 1.10988 0.99445 0.18321 0.28185 0.14494 1.15898 0.83128 0.80206 0.76555 0.96430 1.13049 1.03425 0.21031 0.32576 0.24515 1.17435 0.81362 0.75321 0.43059 0.87006 0.82724 0.90560 0.02714 0.08066 -0.16192 1.17416 0.81412 0.72279 0.66595 0.89425 0.91113 0.91814 0.20878 0.22326 0.15796 1.17428 0.81365 0.75565 0.42578 0.87140 0.84214 0.93432 0.05394 0.10792 -0.17008 1.17436 0.81363 0.75454 0.41771 0.90075 0.84123 0.85742 -0.09553 0.05803 -0.03527 1.17417 0.81412 0.72277 0.66692 0.89987 0.90328 0.91993 0.19060 0.21397 0.18998 1.17435 0.81371 0.75580 0.39177 0.86563 0.83024 0.90828 0.02953 0.09243 -0.14176 1.17425 0.81368 0.75284 0.42191 0.88974 0.87253 0.89347 -0.01925 0.06063 -0.04296 1.17429 0.81366 0.75683 0.40500 0.87068 0.83938 0.93342 0.04887 0.10844 -0.13487 1.17434 0.81371 0.75525 0.39095 0.87175 0.86197 0.87226 -0.01549 0.03639 -0.03861 1.17429 0.81366 0.75710 0.40419 0.90615 0.85405 0.88160 -0.02717 0.06798 -0.02041 1.17423 0.81385 0.74623 0.56843 0.88419 0.83527 0.95981 0.19518 0.15560 0.23807 1.17432 0.81394 0.76801 0.25697 0.82031 0.82127 0.96946 -0.00950 0.06819 -0.25839 1.17420 0.81388 0.74025 0.56480 0.92328 0.86949 0.89222 0.18994 0.20469 0.23883 1.17438 0.81398 0.77087 0.26773 0.83643 0.83604 0.91391 -0.06944 -0.01739 -0.12130 1.17430 0.81398 0.74801 0.54494 0.86508 0.83119 0.94996 0.14236 0.18350 0.15528 1.17432 0.81399 0.74941 0.53741 0.89909 0.85185 0.89158 0.17403 0.13927 0.16564 1.17428 0.81403 0.74697 0.53541 0.87755 0.84952 0.92848 0.16687 0.22134 0.13202 1.17431 0.81399 0.74939 0.55067 0.86958 0.83382 0.94669 0.12310 0.16586 0.20740 1.17431 0.81400 0.74997 0.53027 0.86696 0.83225 0.94785 0.13226 0.17232 0.18791 1.17427 0.81410 0.74184 0.54849 0.89098 0.88028 0.88507 0.14086 0.25202 0.17816 1.17431 0.81400 0.74937 0.54882 0.89475 0.86196 0.89323 0.10267 0.17111 0.22483 1.17430 0.81400 0.74936 0.52837 0.89592 0.85959 0.89319 0.09741 0.18295 0.21712 1.17438 0.81412 0.75580 0.50819 0.87168 0.83174 0.91820 0.18714 0.20926 -0.02821 1.17438 0.81410 0.75494 0.51328 0.86456 0.82685 0.92846 0.13591 0.17538 0.05781 1.17438 0.81413 0.75517 0.50691 0.89232 0.85861 0.87224 0.09340 0.19840 0.07953 1.17439 0.81411 0.75505 0.51214 0.90200 0.84539 0.87204 0.17697 0.10603 0.08692 1.17453 0.81407 0.79600 0.23213 0.87582 0.80366 0.81618 0.07764 0.12793 0.10995 1.17416 0.81423 0.72737 0.70433 0.89964 0.90991 0.94427 0.18135 0.20376 0.21893 0.50995 0.23425 0.51105 0.24056 0.51062 0.23822 0.51097 0.24073 0.51353 0.18593 0.51887 0.20752 0.52108 0.23269 0.52095 0.23402 0.51837 0.24129 0.52165 0.22826 0.52162 0.23462 0.51938 0.25155 0.52186 0.22957 0.52177 0.23613 0.49919 0.20487 0.52041 0.24968 0.52043 0.25048 0.52057 0.25060 0.52065 0.25138 0.50917 0.22951 0.51174 0.26800 0.50940 0.23022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 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 -0.225907 -0.249460 -0.468127 0.279472 -0.690542 0.190997 0.313137 -0.695620 0.280015 0.183139 0.184309 0.277452 0.188559 -0.570859 0.575418 -0.611590 0.594793 -0.408604 -0.396591 -0.446453 -0.434830 -0.408087 -0.506083 -0.435055 -0.412227 -0.242306 -0.245689 -0.245086 -0.245027 0.172090 -0.777955 0.255804 0.248388 0.251167 0.248302 0.300540 0.273607 0.246237 0.245027 0.240336 0.250094 0.243757 0.229067 0.248577 0.242105 0.295942 0.229909 0.229092 0.228836 0.227976 0.261315 0.220260 0.260380 0.00000 -9.95707 -9.91696 -9.91282 -9.91253 -9.91249 -9.91073 -9.90992 -9.90989 -9.90959 -9.90950 -9.90931 -9.90909 -9.90879 -9.90754 -9.90750 -9.90748 -9.90452 -9.90428 -9.90410 -9.90386 -9.90354 -9.90328 -9.90304 -9.90262 -9.90239 -9.90023 -0.97495 -0.93455 -0.81622 -0.80751 -0.79602 -0.76840 -0.75531 -0.72885 -0.71938 -0.69780 -0.69338 -0.67835 -0.67521 -0.67271 -0.64892 -0.63936 -0.62684 -0.62327 -0.58801 -0.58073 -0.55463 -0.54474 -0.54183 -0.52528 -0.52212 -0.51986 -0.51067 -0.48640 -0.48035 -0.46323 -0.46282 -0.43815 -0.43061 -0.42687 -0.41365 -0.41243 -0.40696 -0.40089 -0.39855 -0.39296 -0.39222 -0.38972 -0.38785 -0.38453 -0.38039 -0.36941 -0.36579 -0.36467 -0.36058 -0.35667 -0.35236 -0.34801 -0.33936 -0.33077 -0.32864 -0.32272 -0.31968 -0.31343 -0.31272 -0.31125 -0.29552 -0.29455 -0.29131 -0.29124 -0.28440 -0.27582 -0.23591 -0.23105 -0.22962 -0.22597 -0.21814 -0.21775 -0.21070 -0.18695 -0.17504 -0.06612 -0.05641 -0.04823 -0.04337 -0.03426 -0.02927 -0.02628 0.00347 0.00833 0.04052 0.07363 0.07646 0.07965 0.08212 0.08993 0.09296 0.09737 0.09851 0.10716 0.11276 0.11864 0.12150 0.12631 0.12746 0.12984 0.13080 0.13382 0.13659 0.13797 0.14054 0.15008 0.15524 0.15911 0.16595 0.16880 0.17068 0.17668 0.18086 0.18290 0.18861 0.19585 0.20020 0.20850 0.21069 0.21724 0.21836 0.22088 0.22178 0.22561 0.22851 0.23016 0.23203 0.24267 0.24502 0.24969 0.25369 0.25926 0.26167 0.26688 0.27295 0.27526 0.28225 0.28491 0.28914 0.29123 0.30000 0.30127 0.30344 0.30431 0.30496 0.30979 0.31724 0.32339 0.32933 0.33153 0.33709 0.33824 0.34423 0.35175 0.35529 0.35707 0.35990 0.36198 0.36360 0.36505 0.36923 0.37207 0.37571 0.37804 0.38036 0.38366 0.38590 0.38886 0.39297 0.39757 0.40358 0.40607 0.40959 0.41008 0.41645 0.41810 0.41926 0.42324 0.42933 0.43073 0.43639 0.43660 0.44164 0.44372 0.44632 0.45099 0.45796 0.46348 0.47455 0.48224 0.48881 0.49283 0.49680 0.51086 0.51322 0.51812 0.52200 0.52388 0.52976 0.53404 0.53655 0.54397 0.55768 0.57187 0.57502 0.57930 0.59036 0.59761 0.60238 0.61142 0.61259 0.62170 0.62576 0.63188 0.63642 0.64431 0.64513 0.65291 0.66135 0.68842 0.70149 0.70657 0.71455 0.72526 0.73223 0.73797 0.74008 0.76163 0.76802 0.78098 0.78689 0.79426 0.80506 0.81645 0.83668 0.83957 0.85016 0.88388 0.89930 0.90918 0.91836 0.92675 0.92847 0.93207 0.93954 0.94815 0.95500 0.96033 0.97332 0.97445 0.98051 0.99607 1.00456 1.01233 1.01413 1.02165 1.03996 1.04718 1.08719 1.09525 1.10206 1.10707 1.11527 1.12543 1.14346 1.14809 1.15277 1.15623 1.16151 1.17683 1.18804 1.20458 1.20651 1.21441 1.23204 1.23598 1.25446 1.26775 1.28639 1.30292 1.33496 1.40126 1.42434 1.43200 1.44771 1.45989 1.46824 1.48037 1.48931 1.50449 1.56346 1.69503 22.27451 22.29015 22.40757 22.45230 22.45709 22.53138 22.54077 22.57803 22.58062 22.59363 22.60568 22.62025 22.62378 22.62907 22.64994 22.65064 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13251 0.85919 0.97211 0.86676 1.12724 1.16880 1.08440 0.33356 0.41525 0.30161 1.15921 0.83100 0.81803 0.76022 0.98256 1.09911 0.97147 0.21386 0.27649 0.11385 1.15905 0.83123 0.80495 0.78209 0.97479 1.15515 0.97768 0.22535 0.36378 0.19487 1.17438 0.81369 0.75202 0.45117 0.87905 0.84763 0.85730 -0.03643 0.00527 -0.06014 1.17421 0.81413 0.72013 0.69199 0.87839 0.90493 0.91859 0.20059 0.20819 0.18531 1.17433 0.81372 0.75255 0.46305 0.89289 0.84609 0.87747 -0.01315 0.05404 -0.05470 1.17439 0.81369 0.75318 0.44594 0.88600 0.82904 0.86497 -0.08250 0.06987 -0.07116 1.17420 0.81413 0.72008 0.69402 0.88830 0.89874 0.91493 0.19884 0.21736 0.18245 1.17439 0.81376 0.75403 0.42699 0.89757 0.82968 0.85451 -0.05297 0.06090 -0.03364 1.17431 0.81375 0.74951 0.46836 0.87482 0.85725 0.88998 -0.00162 0.07903 -0.07519 1.17435 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0.23771 0.50481 0.26346 0.50424 0.23207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 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 -0.261440 -0.225798 -0.468939 0.316068 -0.696459 0.193704 0.316596 -0.703041 0.274796 0.169807 0.183238 0.271983 0.194323 -0.586805 0.429126 -0.593846 0.552930 -0.410860 -0.377077 -0.404983 -0.422980 -0.395516 -0.497049 -0.424545 -0.402527 -0.237696 -0.235620 -0.241119 -0.234198 0.214112 -0.760427 0.247178 0.248568 0.248308 0.246020 0.324077 0.274534 0.239427 0.238359 0.264380 0.241310 0.237452 0.227663 0.240459 0.235508 0.301729 0.224849 0.224761 0.224558 0.223854 0.255821 0.231734 0.263694 0.00000 -2.74951115e-01 -1.63564976e-01 -8.41066465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6989 -0.4157 -2.1378 2.2872 -171.2171 -172.8149 -172.8234 4.5863 3.3201 10.3985 1.0680 -0.5298 -0.5382 4.5863 3.3201 10.3985 69.1228 -23.4723 -46.0064 -15.7850 82.5163 12.4605 -21.2288 22.8917 -37.4573 -29.0671 -19616.2024 -4128.1841 -1645.5114 -64.7546 396.4265 76.5751 405.9336 -218.9722 420.3838 -3909.6389 -3492.9979 -976.5301 81.8210 -273.1964 79.7790 0 -1263.244694 9.889E-9 1.659E-5 0.7940241,-0.3938586,-0.4001656,3.4097699,2.4684043,7.7310435 C01 [X(C28H22N2O1)] -0.2749511 -0.163565 -0.8410665 @ 0.000026906 0.000011660 0.000022041 -0.000046147 -0.000038808 -0.000004202 -0.000001690 -0.000034976 0.000040348 0.000006600 0.000002831 -0.000007308 -0.000000643 -0.000018461 -0.000065264 -0.000006720 0.000000110 0.000020680 0.000009677 -0.000001036 -0.000003551 -0.000015393 -0.000013504 -0.000036666 -0.000015188 0.000009862 0.000016720 -0.000007854 0.000008165 -0.000002583 0.000012852 -0.000009167 -0.000002040 0.000003994 0.000000026 -0.000003158 0.000011774 -0.000007671 0.000012095 0.000010670 0.000012689 -0.000004782 0.000039968 0.000024896 0.000034116 -0.000035432 0.000031698 0.000020823 0.000012377 -0.000007196 -0.000001050 -0.000017678 -0.000009765 -0.000008521 0.000007728 -0.000008640 0.000006972 0.000021117 -0.000002332 -0.000021981 0.000001065 0.000010014 -0.000003463 0.000007421 -0.000002991 -0.000007717 -0.000011630 0.000016645 -0.000003529 -0.000006059 0.000005687 -0.000001201 -0.000011361 0.000007256 0.000002628 -0.000001300 -0.000004642 -0.000002908 -0.000003463 -0.000003695 0.000008276 0.000000665 -0.000001353 0.000006522 0.000011522 -0.000002667 0.000006316 -0.000005533 -0.000011159 -0.000079771 -0.000046260 0.000052038 0.000045749 -0.000004203 0.000000654 0.000023298 0.000002516 0.000004260 0.000009825 0.000001378 -0.000000621 0.000015454 0.000008255 0.000003356 0.000012278 -0.000012605 -0.000007412 -0.000004585 0.000005772 -0.000006059 -0.000011910 0.000003004 0.000004327 0.000005307 0.000000767 0.000004201 0.000000845 -0.000006263 0.000012257 0.000010244 -0.000000947 -0.000004067 -0.000003898 -0.000000283 0.000000326 0.000005123 0.000000751 0.000002746 -0.000000371 0.000003433 -0.000004726 0.000001915 0.000001190 0.000003583 0.000004521 0.000001275 0.000011527 -0.000009377 -0.000001337 -0.000004197 0.000000170 -0.000003618 0.000000536 0.000001090 0.000002717 -0.000002003 0.000002729 0.000001302 -0.000000292 0.000001648 0.000004592 -0.000004607 -0.000015113 0.000027442 -0.000011031 -0.000017838 0.000012877 -0.000018269 -0.000014947 380.3123999999997 AuxInfo=1/0/N:31,28,26,29,27,24,21,25,22,23,20,19,18,8,5,16,14,30,12,9,7,4,17,15,13,11,10,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.1/rA:53O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s5;s7;s6s9;s8;s10s12;s4;s2s14;s7;s3s16;s6;s10;s15s18;s9;s11;s17s19;s12;s13;s21;s22s26;s24;s25s28;s1s2;s30;s5;s5;s8;s8;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;s27;s28;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000032257 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C28H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.3123999999997 0 1 AuxInfo=1/0/N:31,28,26,29,27,24,21,25,22,23,20,19,18,8,5,16,14,30,12,9,7,4,17,15,13,11,10,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.1/rA:53O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s5;s7;s6s9;s8;s10s12;s4;s2s14;s7;s3s16;s6;s10;s15s18;s9;s11;s17s19;s12;s13;s21;s22s26;s24;s25s28;s1s2;s30;s5;s5;s8;s8;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;s27;s28;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25497.inp" -scrdir="/scratch/" chk=000032257-Freq.chk nprocshared=8 mem=31GB #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 000032257 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000070 0.064529 0.023746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.4966532767 354 832 354 106 106 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 53 53 53 1.00e+00 60 F C28H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.3123999999997 AuxInfo=1/0/N:31,28,26,29,27,24,21,25,22,23,20,19,18,8,5,16,14,30,12,9,7,4,17,15,13,11,10,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.1/rA:53O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s5;s7;s6s9;s8;s10s12;s4;s2s14;s7;s3s16;s6;s10;s15s18;s9;s11;s17s19;s12;s13;s21;s22s26;s24;s25s28;s1s2;s30;s5;s5;s8;s8;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s3;s26;s27;s28;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454406 0.0624779 0.0548706 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= 26565 NPrTT= 137220 LenC2= 20169 LenP2D= 60885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.90D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 326 326 327 327 327 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1262.73246861888 -1262.54671983129 0.185748787594 -1263.03804385334 -0.491324022052 -1263.07370876374 -0.035664910400 -1263.22820202424 -0.154493260495 -1263.24276634406 -0.014564319823 -1263.24430465441 -0.001538310351 -1263.24457069874 -0.000266044327 -1263.24459559686 -0.000024898125 -1263.24462101297 -0.000025416108 -1263.24462126375 -0.000000250784 -1263.24462215949 -0.000000895733 -1263.24462270718 -0.000000547695 -1263.24462278317 -0.000000075994 -1263.24462278729 -0.000000004115 -1263.24462278777 -0.000000000477 -1263.24462278799 -0.000000000219 -1263.24462278798 0.000000000003 -1263.24462279 18 1.256784918676e+03 -8.239084155106e+03 3.067557960366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1996919434. IVT= 400144 IEndB= 400144 NGot= 4160749568 MDV= 2186199395 LenX= 2186199395 LenY= 2186073638 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 4160748680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1996535150. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 1.05D+03 1.63D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 1.48D+02 1.88D+00. 159 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 6.07D-01 5.73D-02. 159 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 3.53D-04 1.06D-03. 120 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 8.07D-08 2.13D-05. 22 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 1.20D-11 1.73D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 4.77D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 781 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.545 1.240 312.404 -26.109 -6.970 258.553 791.575 31.955 594.962 -92.299 -30.679 577.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6518.800S Mon May 1 00:46:25 2017 -18.74802 -14.08468 -14.05957 -10.01489 -9.96069 -9.95708 -9.91696 -9.91282 -9.91253 -9.91249 -9.91073 -9.90991 -9.90989 -9.90958 -9.90949 -9.90931 -9.90909 -9.90879 -9.90754 -9.90749 -9.90748 -9.90452 -9.90428 -9.90411 -9.90386 -9.90353 -9.90327 -9.90303 -9.90261 -9.90239 -9.90024 -0.97495 -0.93455 -0.81622 -0.80751 -0.79602 -0.76838 -0.75529 -0.72885 -0.71938 -0.69781 -0.69338 -0.67836 -0.67521 -0.67272 -0.64892 -0.63937 -0.62684 -0.62327 -0.58802 -0.58073 -0.55463 -0.54475 -0.54184 -0.52528 -0.52211 -0.51986 -0.51066 -0.48639 -0.48034 -0.46321 -0.46280 -0.43815 -0.43061 -0.42687 -0.41365 -0.41243 -0.40696 -0.40089 -0.39855 -0.39296 -0.39222 -0.38973 -0.38785 -0.38454 -0.38040 -0.36942 -0.36580 -0.36467 -0.36058 -0.35668 -0.35237 -0.34801 -0.33936 -0.33077 -0.32864 -0.32272 -0.31968 -0.31344 -0.31271 -0.31125 -0.29552 -0.29455 -0.29131 -0.29124 -0.28440 -0.27583 -0.23592 -0.23105 -0.22963 -0.22598 -0.21813 -0.21775 -0.21071 -0.18696 -0.17504 -0.06613 -0.05641 -0.04823 -0.04338 -0.03427 -0.02927 -0.02629 0.00347 0.00832 0.04053 0.07364 0.07647 0.07964 0.08215 0.08996 0.09296 0.09737 0.09852 0.10715 0.11276 0.11864 0.12151 0.12630 0.12746 0.12983 0.13080 0.13382 0.13660 0.13796 0.14054 0.15008 0.15526 0.15910 0.16595 0.16880 0.17067 0.17668 0.18086 0.18290 0.18861 0.19584 0.20019 0.20849 0.21069 0.21722 0.21836 0.22087 0.22177 0.22560 0.22850 0.23015 0.23202 0.24264 0.24503 0.24969 0.25368 0.25922 0.26168 0.26688 0.27297 0.27523 0.28223 0.28489 0.28914 0.29126 0.29999 0.30125 0.30342 0.30430 0.30498 0.30979 0.31727 0.32333 0.32931 0.33154 0.33711 0.33827 0.34422 0.35174 0.35527 0.35706 0.35988 0.36198 0.36361 0.36506 0.36923 0.37208 0.37571 0.37804 0.38038 0.38367 0.38592 0.38886 0.39298 0.39758 0.40359 0.40607 0.40960 0.41007 0.41650 0.41816 0.41930 0.42328 0.42936 0.43075 0.43643 0.43661 0.44165 0.44372 0.44633 0.45100 0.45797 0.46347 0.47457 0.48224 0.48875 0.49278 0.49679 0.51085 0.51321 0.51810 0.52203 0.52387 0.52978 0.53404 0.53655 0.54397 0.55769 0.57188 0.57501 0.57932 0.59036 0.59762 0.60240 0.61141 0.61259 0.62170 0.62574 0.63189 0.63641 0.64432 0.64514 0.65290 0.66135 0.68840 0.70143 0.70653 0.71455 0.72526 0.73223 0.73795 0.74008 0.76159 0.76803 0.78097 0.78689 0.79429 0.80503 0.81645 0.83666 0.83955 0.85016 0.88383 0.89929 0.90917 0.91835 0.92675 0.92847 0.93206 0.93953 0.94813 0.95499 0.96032 0.97332 0.97444 0.98051 0.99606 1.00456 1.01231 1.01413 1.02162 1.03995 1.04716 1.08717 1.09526 1.10205 1.10706 1.11528 1.12542 1.14345 1.14806 1.15275 1.15617 1.16143 1.17679 1.18807 1.20453 1.20648 1.21439 1.23200 1.23595 1.25444 1.26775 1.28638 1.30292 1.33496 1.40124 1.42434 1.43198 1.44771 1.45990 1.46824 1.48037 1.48931 1.50448 1.56347 1.69505 22.27451 22.29015 22.40756 22.45231 22.45709 22.53139 22.54077 22.57804 22.58062 22.59363 22.60568 22.62026 22.62378 22.62906 22.64994 22.65064 22.67351 22.67672 22.70992 22.71011 22.73353 22.74366 22.75291 22.76713 22.79424 22.79855 22.82264 22.82569 31.49890 31.53202 41.54254 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 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 -0.261415 -0.226035 -0.468823 0.316168 -0.696158 0.193336 0.316811 -0.702916 0.274692 0.169399 0.183167 0.271918 0.194401 -0.586654 0.428847 -0.594001 0.553214 -0.410733 -0.376928 -0.404863 -0.422931 -0.395483 -0.497026 -0.424584 -0.402489 -0.237678 -0.235588 -0.241078 -0.234222 0.214309 -0.760605 0.247160 0.248539 0.248268 0.245995 0.324064 0.274536 0.239448 0.238324 0.264289 0.241293 0.237448 0.227623 0.240453 0.235485 0.301692 0.224821 0.224745 0.224524 0.223866 0.255848 0.231780 0.263746 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 27 28 29 30 31 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 C C C C C C -0.261415 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151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1177 18.1633 23.7129 46.0857 57.1670 63.6311 86.8506 118.1635 133.6789 134.4471 145.3401 165.3263 167.8214 189.8069 211.1658 236.6159 239.7460 256.9847 274.1564 315.8649 343.2223 346.6136 359.9901 373.5036 401.0285 421.2814 423.7617 435.0557 435.4817 439.5686 478.5418 495.8197 503.7011 508.2267 510.0346 544.3967 548.2676 567.9247 577.5416 591.8178 593.4428 605.1975 634.3953 641.6891 647.5121 704.4400 706.9933 718.6029 732.9873 738.4566 741.5592 746.7128 758.2175 773.1597 777.0337 818.2163 818.5429 822.5102 833.7355 852.6324 864.8471 869.3551 875.2746 907.8201 926.0373 931.8553 943.1903 943.5983 945.0520 956.5071 966.6769 975.7762 983.0763 985.4693 993.2195 993.9758 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