Gaussian 09 GINC-KIMIK2076 CBGUSER 000058196 EM64L-G09RevD.01 22-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 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,21,22,15,19,20,12,16,11,14,7,13,8,5,10,9,17,18,6,3,4,1,2/E:(1,2)(3,4)(6,7)(18,19)(23,24)/CRV:9.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:52O1O1NNCC3CC3C3C3CCCC3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s5;s3s6;s8;s8;s3s7;s9s11;s12;s10s15;s1s4;s2s4;s17;s18;s19;s20;s21;s22;s5;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s3;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7631.inp" -scrdir="/scratch/" chk=000058196.chk nprocshared=4 mem=3GB #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 000058196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 10 13 37 9 17 18 6 7 9 25 8 10 13 26 27 11 12 14 16 14 28 29 15 30 31 32 33 34 16 35 36 38 19 20 21 39 40 22 41 42 23 43 44 24 45 46 47 48 49 50 51 52 1.2349 1.2338 1.3816 1.4469 1.0157 1.3691 1.4285 1.4261 1.5257 1.5418 1.516 1.0959 1.3495 1.4692 1.5285 1.0919 1.0993 1.5057 1.5095 1.342 1.3468 1.4975 1.0964 1.0967 1.5328 1.0968 1.0976 1.0951 1.096 1.0864 1.4978 1.0963 1.097 1.0871 1.5258 1.5302 1.529 1.0936 1.0948 1.5297 1.0936 1.095 1.5202 1.0965 1.0965 1.5224 1.0965 1.0967 1.0946 1.0947 1.0945 1.0943 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 9 9 17 6 6 6 7 7 9 5 5 8 5 5 5 13 13 26 6 6 11 4 4 5 3 3 6 8 8 8 14 14 28 8 8 8 15 15 30 3 3 3 7 7 32 9 9 11 12 12 12 16 16 35 10 10 15 1 1 4 2 2 4 17 17 17 21 21 39 18 18 18 22 22 41 19 19 19 23 23 43 20 20 20 24 24 45 21 21 21 47 47 48 22 22 22 50 50 51 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 37 37 17 18 18 7 9 25 9 25 25 8 10 10 13 26 27 26 27 27 11 12 12 5 14 14 6 16 16 14 28 29 28 29 29 15 30 31 30 31 31 7 32 33 32 33 33 11 34 34 16 35 36 35 36 36 15 38 38 4 19 19 4 20 20 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 126.2156 116.4199 117.303 118.7468 118.7516 122.5016 108.3017 113.5287 103.0192 113.0889 109.4281 108.958 122.7308 116.4881 120.6985 109.7725 113.6552 109.6363 108.2019 109.41 106.0425 122.748 121.5232 115.7078 117.4055 119.8508 122.6717 118.2943 122.5291 119.162 114.4014 109.1631 108.9037 108.4701 108.1493 107.5389 113.7745 110.1455 108.206 108.2323 109.5363 106.7143 111.1106 109.6171 108.8847 109.9614 109.7998 107.3847 123.625 122.3685 113.8495 113.2191 108.785 110.0328 109.5194 108.3819 106.6975 122.9693 120.043 116.9819 123.2977 120.0596 116.641 124.287 119.7554 115.8708 112.209 108.0979 110.0213 107.3029 109.2505 109.9027 113.3625 107.9467 109.8572 106.7737 109.0873 109.7266 111.4932 110.2265 109.7184 108.9614 109.5653 106.7565 112.5123 109.6282 109.8823 109.2364 108.8825 106.5156 111.0213 110.9826 110.2606 108.3211 108.0815 108.0672 110.2865 110.8983 110.9199 108.1435 108.1575 108.337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 37 37 10 10 10 37 37 37 17 17 18 18 9 9 18 18 9 9 17 17 7 7 9 9 25 25 6 6 6 9 9 9 25 25 25 6 6 7 7 25 25 5 5 10 10 5 5 8 8 5 5 5 26 26 26 27 27 27 6 6 6 12 12 12 6 6 6 11 11 11 4 4 5 5 3 3 6 6 8 8 28 28 29 29 8 8 8 30 30 30 31 31 31 12 12 35 35 36 36 1 1 1 4 4 4 2 2 2 4 4 4 17 17 17 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 19 19 19 43 43 43 44 44 44 20 20 20 45 45 45 46 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 10 10 10 13 13 13 13 13 13 9 9 9 9 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 16 6 16 7 32 33 7 32 33 5 14 5 14 1 19 1 19 2 20 2 20 8 10 8 10 8 10 13 26 27 13 26 27 13 26 27 4 14 4 14 4 14 11 12 11 12 3 16 3 16 3 32 33 3 32 33 3 32 33 14 28 29 14 28 29 15 30 31 15 30 31 11 34 11 34 15 38 15 38 9 34 9 34 9 34 16 35 36 16 35 36 16 35 36 10 38 10 38 10 38 21 39 40 21 39 40 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -2.6391 178.7686 -179.6953 1.7124 20.6466 142.3892 -100.4064 -162.3203 -40.5777 76.6267 -153.006 29.9975 26.9969 -149.9997 30.0033 -149.5167 -149.9996 30.4803 29.9991 -146.5916 -149.9979 33.4114 132.4542 -44.2603 5.9759 -170.7385 -111.6927 71.5928 61.5075 -177.1702 -58.7053 -171.7591 -50.4368 68.0281 -50.1011 71.2212 -170.3139 178.8919 -4.2028 54.9788 -128.1159 -66.9433 109.962 -3.1463 178.589 173.4337 -4.8311 15.1974 -166.1618 -161.5884 17.0524 -49.6841 -171.2257 70.8296 -174.2277 64.2307 -53.7139 70.6661 -50.8755 -168.8201 -1.6753 120.0564 -122.7998 176.683 -61.5853 55.5585 -20.0357 -141.7556 101.9399 161.5841 39.8642 -76.4403 176.4502 1.2856 -0.3821 -175.5466 176.5078 -2.5908 -2.0728 178.8287 3.4928 179.0281 -118.618 56.9174 125.0325 -59.4321 32.0118 154.0136 -89.432 154.7872 -83.211 33.3434 -89.2248 32.7771 149.3315 -22.4791 156.6453 -144.0694 35.0549 99.8885 -80.9872 -29.5412 88.5844 -151.398 149.9953 -91.8791 28.1385 -26.756 91.3012 -149.0819 149.9995 -91.9433 27.6736 178.7613 57.6132 -59.6739 60.1657 -60.9824 -178.2696 -58.9431 179.9088 62.6217 179.8811 -58.3522 58.3865 61.1456 -177.0878 -60.3491 -57.3663 64.4003 -178.861 -60.3832 60.151 179.8625 61.4993 -177.9664 -58.2549 177.9632 -61.5025 58.2089 179.9911 60.2218 -60.2081 58.0023 -61.7671 177.803 -57.9464 -177.7158 61.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20100 NPrTT= 101164 LenC2= 17330 LenP2D= 53478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00322 0.00368 0.00381 0.00434 0.00473 0.00501 0.00503 0.00681 0.00738 0.00884 0.01008 0.01174 0.01294 0.01371 0.01495 0.01537 0.01576 0.01585 0.01685 0.01855 0.01950 0.02893 0.03155 0.03494 0.03653 0.03655 0.03770 0.03878 0.03973 0.04197 0.04260 0.04522 0.04540 0.04644 0.04888 0.04912 0.04943 0.05495 0.05531 0.05542 0.05556 0.05589 0.05599 0.05621 0.05690 0.05968 0.06044 0.06444 0.06614 0.07693 0.07942 0.08208 0.08232 0.08824 0.08923 0.09048 0.09091 0.09206 0.09261 0.10336 0.11081 0.11342 0.11851 0.12110 0.12117 0.12641 0.12730 0.15298 0.15600 0.15978 0.15984 0.16000 0.16009 0.16014 0.16030 0.16050 0.16126 0.17801 0.19670 0.20311 0.21676 0.21884 0.21951 0.22043 0.22258 0.22569 0.23312 0.24464 0.24836 0.24984 0.25093 0.25519 0.26312 0.26694 0.27112 0.27555 0.28088 0.28765 0.29404 0.29577 0.29727 0.30063 0.30230 0.30431 0.30491 0.30902 0.31307 0.31657 0.32123 0.33742 0.33845 0.33969 0.33979 0.34030 0.34039 0.34049 0.34065 0.34076 0.34088 0.34089 0.34141 0.34159 0.34202 0.34234 0.34270 0.34285 0.34286 0.34291 0.34296 0.34307 0.34323 0.34390 0.34488 0.34567 0.34864 0.35186 0.35366 0.37493 0.39839 0.41166 0.45030 0.46566 0.48331 0.50311 0.53716 0.57406 0.68289 0.86743 0.88867 RFO step: Lambda=-4.05368468D-08. 1 2 0.00072169 0.00000030 0.00000092 0.00000091 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 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 2.37908 2.38513 2.66078 2.77339 1.92783 2.77905 2.72167 2.70412 2.88884 2.93988 2.87017 2.10498 2.58323 2.81990 2.90602 2.09009 2.08713 2.86142 2.87910 2.55627 2.60245 2.84921 2.10422 2.10342 2.91999 2.09349 2.10364 2.09148 2.11122 2.07465 2.86998 2.09114 2.10608 2.07436 2.89524 2.89697 2.93737 2.09323 2.08298 2.93351 2.09443 2.08393 2.91453 2.08730 2.09382 2.91425 2.09417 2.08673 2.09077 2.09060 2.08814 2.08807 2.09089 2.09094 2.17001 2.02932 2.04551 2.05239 2.03205 2.19739 1.90714 1.95367 1.88767 1.97564 1.85830 1.87674 2.15288 2.04684 2.08334 1.90002 1.92869 1.91760 1.90085 1.93462 1.88214 2.14007 2.09811 2.04316 2.04002 2.07414 2.16897 2.05091 2.13841 2.09343 1.98897 1.91920 1.90550 1.90872 1.91139 1.82269 1.94550 1.92294 1.89669 1.92749 1.90889 1.86005 1.93007 1.89710 1.95036 1.92285 1.89210 1.87055 2.14276 2.08716 2.05327 1.92945 1.91488 1.90543 1.92670 1.92968 1.85625 2.09821 2.10395 2.07999 2.10042 2.10884 2.06815 2.08557 2.10854 2.08360 1.91825 1.90149 1.95562 1.88717 1.91245 1.88734 1.92999 1.89760 1.95349 1.88875 1.91328 1.87883 1.95134 1.89250 1.90772 1.92923 1.91672 1.86407 1.95146 1.90684 1.89406 1.91750 1.93039 1.86117 1.93860 1.94763 1.93442 1.88140 1.87981 1.87920 1.93521 1.94759 1.93856 1.87926 1.87951 1.88089 -0.25143 2.92140 -3.08992 0.08291 0.58120 2.69412 -1.52829 -2.86606 -0.75314 1.30764 -1.98886 1.16338 1.10026 -2.03068 0.44002 -2.58721 -2.64356 0.61239 0.31088 -2.71931 -2.88813 0.36487 2.38083 -0.74372 0.17818 -2.94637 -1.88620 1.27244 1.05496 -3.14138 -1.06659 -3.03822 -0.95138 1.12342 -0.97992 1.10692 -3.10147 2.98734 -0.16554 0.82255 -2.33033 -1.22498 1.90533 -0.05136 -3.12579 3.07284 -0.00158 0.33312 -2.83887 -2.79214 0.31906 -0.96302 -3.06059 1.18075 -3.06709 1.11853 -0.92332 1.14813 -0.94944 -2.99129 -0.09955 2.05049 -2.24266 2.97686 -1.15629 0.83376 -0.57928 -2.72558 1.52569 2.62584 0.47955 -1.55237 -3.12905 0.01341 0.02404 -3.11669 3.11237 -0.07845 0.00275 3.09511 0.11397 -3.02847 -2.04176 1.09899 2.25385 -0.88859 0.83237 2.96130 -1.29405 2.97607 -1.17819 0.84965 -1.26543 0.86350 2.89133 -0.57792 2.61223 -2.69989 0.49026 1.53416 -1.55888 -0.87994 1.18489 -3.01067 2.14672 -2.07164 0.01599 -0.76302 1.30829 -2.90169 2.26567 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-0.00008 0.00005 0.00001 0.00008 -0.00013 0.00002 0.00012 0.00003 -0.00014 -0.00005 0.00008 -0.00005 -0.00013 -0.00001 0.00008 0.00002 -0.00004 0.00008 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00032 -0.00027 0.00026 0.00031 -0.00010 -0.00017 -0.00014 -0.00068 -0.00076 -0.00073 0.00020 -0.00031 0.00041 -0.00010 -0.00059 -0.00042 -0.00082 -0.00065 0.00016 0.00057 0.00039 0.00080 -0.00026 -0.00030 -0.00004 -0.00008 -0.00015 -0.00018 -0.00008 -0.00006 -0.00012 -0.00018 -0.00016 -0.00022 -0.00012 -0.00010 -0.00016 -0.00031 0.00023 -0.00017 0.00037 -0.00025 0.00028 0.00019 -0.00015 0.00022 -0.00011 0.00052 0.00047 0.00049 0.00044 0.00027 0.00026 0.00026 0.00019 0.00018 0.00018 0.00030 0.00029 0.00029 -0.00045 -0.00071 -0.00067 -0.00012 -0.00039 -0.00034 -0.00024 -0.00010 -0.00023 -0.00055 -0.00042 -0.00054 0.00000 0.00002 -0.00055 -0.00052 -0.00040 0.00031 -0.00035 0.00036 0.00062 0.00060 0.00084 0.00082 0.00084 0.00082 0.00032 0.00032 0.00039 0.00016 0.00016 0.00023 0.00026 0.00026 0.00033 -0.00006 -0.00077 -0.00015 -0.00086 -0.00019 -0.00090 0.00006 0.00009 -0.00004 -0.00012 -0.00009 -0.00022 -0.00030 -0.00035 -0.00021 -0.00070 -0.00076 -0.00062 -0.00039 -0.00035 -0.00038 -0.00047 -0.00043 -0.00045 -0.00043 -0.00039 -0.00041 0.00025 0.00027 0.00030 0.00031 0.00034 0.00037 0.00023 0.00026 0.00029 -0.00023 -0.00020 -0.00021 -0.00026 -0.00023 -0.00024 -0.00027 -0.00025 -0.00025 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00007 2.37909 2.38514 2.66075 2.77343 1.92784 2.77893 2.72169 2.70417 2.88880 2.93986 2.87023 2.10493 2.58320 2.81990 2.90601 2.09012 2.08711 2.86140 2.87917 2.55625 2.60243 2.84924 2.10424 2.10337 2.91998 2.09348 2.10359 2.09149 2.11118 2.07465 2.87003 2.09114 2.10605 2.07434 2.89524 2.89684 2.93731 2.09323 2.08301 2.93355 2.09439 2.08392 2.91453 2.08730 2.09380 2.91423 2.09416 2.08673 2.09077 2.09060 2.08814 2.08806 2.09088 2.09093 2.16999 2.02926 2.04545 2.05236 2.03206 2.19742 1.90713 1.95370 1.88766 1.97546 1.85841 1.87681 2.15292 2.04678 2.08336 1.90013 1.92874 1.91757 1.90080 1.93461 1.88208 2.14002 2.09809 2.04325 2.04002 2.07423 2.16888 2.05093 2.13849 2.09335 1.98897 1.91913 1.90560 1.90856 1.91150 1.82271 1.94532 1.92290 1.89682 1.92750 1.90892 1.86011 1.93012 1.89713 1.95030 1.92274 1.89214 1.87059 2.14279 2.08718 2.05322 1.92945 1.91498 1.90533 1.92664 1.92968 1.85631 2.09817 2.10404 2.07997 2.10035 2.10889 2.06816 2.08564 2.10841 2.08361 1.91838 1.90152 1.95547 1.88712 1.91254 1.88729 1.92987 1.89760 1.95357 1.88877 1.91324 1.87891 1.95137 1.89248 1.90775 1.92919 1.91670 1.86408 1.95144 1.90686 1.89405 1.91752 1.93036 1.86119 1.93859 1.94767 1.93439 1.88141 1.87981 1.87919 1.93520 1.94757 1.93855 1.87926 1.87952 1.88091 -0.25175 2.92113 -3.08966 0.08322 0.58110 2.69394 -1.52843 -2.86674 -0.75390 1.30691 -1.98866 1.16308 1.10067 -2.03078 0.43943 -2.58764 -2.64438 0.61174 0.31104 -2.71874 -2.88774 0.36567 2.38056 -0.74402 0.17814 -2.94644 -1.88635 1.27226 1.05488 -3.14144 -1.06670 -3.03840 -0.95154 1.12320 -0.98004 1.10682 -3.10163 2.98704 -0.16531 0.82238 -2.32997 -1.22523 1.90561 -0.05117 -3.12593 3.07307 -0.00169 0.33364 -2.83839 -2.79165 0.31950 -0.96275 -3.06032 1.18101 -3.06690 1.11871 -0.92314 1.14843 -0.94915 -2.99100 -0.10000 2.04978 -2.24332 2.97674 -1.15667 0.83342 -0.57951 -2.72568 1.52546 2.62529 0.47913 -1.55292 -3.12905 0.01343 0.02349 -3.11722 3.11197 -0.07814 0.00240 3.09547 0.11459 -3.02787 -2.04092 1.09980 2.25469 -0.88777 0.83269 2.96162 -1.29366 2.97622 -1.17803 0.84988 -1.26518 0.86376 2.89166 -0.57798 2.61146 -2.70004 0.48940 1.53396 -1.55978 -0.87988 1.18498 -3.01071 2.14661 -2.07173 0.01578 -0.76331 1.30794 -2.90190 2.26497 -1.94696 0.12638 3.06678 0.93555 -1.09044 0.99306 -1.13818 3.11902 -1.06026 3.09169 1.06571 3.06350 -1.09325 0.92968 0.98689 3.11332 -1.14694 -1.05772 1.06872 3.09164 -1.05252 1.04740 -3.14154 1.05752 -3.12575 -1.03150 3.10986 -1.07341 1.02084 3.13955 1.04472 -1.05448 1.01925 -1.07557 3.10842 -1.03074 -3.12556 1.05843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003562 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069542e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 10 13 37 9 17 18 6 7 9 25 8 10 13 26 27 11 12 14 16 14 28 29 15 30 31 32 33 34 16 35 36 38 19 20 21 39 40 22 41 42 23 43 44 24 45 46 47 48 49 50 51 52 1.259 1.2622 1.408 1.4676 1.0202 1.4706 1.4402 1.431 1.5287 1.5557 1.5188 1.1139 1.367 1.4922 1.5378 1.106 1.1045 1.5142 1.5236 1.3527 1.3772 1.5077 1.1135 1.1131 1.5452 1.1078 1.1132 1.1068 1.1172 1.0979 1.5187 1.1066 1.1145 1.0977 1.5321 1.533 1.5544 1.1077 1.1023 1.5523 1.1083 1.1028 1.5423 1.1046 1.108 1.5422 1.1082 1.1042 1.1064 1.1063 1.105 1.105 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 9 9 17 6 6 6 7 7 9 5 5 8 5 5 5 13 13 26 6 6 11 4 4 5 3 3 6 8 8 8 14 14 28 8 8 8 15 15 30 3 3 3 7 7 32 9 9 11 12 12 12 16 16 35 10 10 15 1 1 4 2 2 4 17 17 17 21 21 39 18 18 18 22 22 41 19 19 19 23 23 43 20 20 20 24 24 45 21 21 21 47 47 48 22 22 22 50 50 51 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 37 37 17 18 18 7 9 25 9 25 25 8 10 10 13 26 27 26 27 27 11 12 12 5 14 14 6 16 16 14 28 29 28 29 29 15 30 31 30 31 31 7 32 33 32 33 33 11 34 34 16 35 36 35 36 36 15 38 38 4 19 19 4 20 20 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 124.3326 116.2716 117.1992 117.5934 116.4279 125.9014 109.2712 111.937 108.1553 113.196 106.4729 107.5292 123.3508 117.2753 119.3668 108.8632 110.506 109.8704 108.9109 110.8454 107.8385 122.6173 120.2127 117.0644 116.8844 118.8397 124.2728 117.5087 122.5222 119.945 113.9599 109.9618 109.177 109.3618 109.5144 104.4325 111.4691 110.1762 108.6726 110.437 109.3712 106.5731 110.5847 108.6957 111.7473 110.1713 108.4096 107.1747 122.7712 119.5852 117.6436 110.5493 109.7143 109.1733 110.3915 110.5625 106.3554 120.2187 120.5476 119.1746 120.3453 120.8275 118.4961 119.4942 120.8104 119.3812 109.9078 108.9474 112.0485 108.1269 109.5754 108.1367 110.5805 108.7247 111.9268 108.2176 109.6227 107.6491 111.8033 108.4321 109.3044 110.5367 109.8201 106.8031 111.8104 109.2539 108.5216 109.8646 110.6033 106.6371 111.0736 111.5912 110.8339 107.7962 107.7049 107.6704 110.8795 111.5889 111.071 107.6734 107.6879 107.7671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 37 37 10 10 10 37 37 37 17 17 18 18 9 9 18 18 9 9 17 17 7 7 9 9 25 25 6 6 6 9 9 9 25 25 25 6 6 7 7 25 25 5 5 10 10 5 5 8 8 5 5 5 26 26 26 27 27 27 6 6 6 12 12 12 6 6 6 11 11 11 4 4 5 5 3 3 6 6 8 8 28 28 29 29 8 8 8 30 30 30 31 31 31 12 12 35 35 36 36 1 1 1 4 4 4 2 2 2 4 4 4 17 17 17 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 19 19 19 43 43 43 44 44 44 20 20 20 45 45 45 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 10 10 10 13 13 13 13 13 13 9 9 9 9 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 16 6 16 7 32 33 7 32 33 5 14 5 14 1 19 1 19 2 20 2 20 8 10 8 10 8 10 13 26 27 13 26 27 13 26 27 4 14 4 14 4 14 11 12 11 12 3 16 3 16 3 32 33 3 32 33 3 32 33 14 28 29 14 28 29 15 30 31 15 30 31 11 34 11 34 15 38 15 38 9 34 9 34 9 34 16 35 36 16 35 36 16 35 36 10 38 10 38 10 38 21 39 40 21 39 40 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -14.4057 167.3839 -177.0392 4.7504 33.3001 154.3615 -87.5646 -164.2132 -43.1518 74.9221 -113.9532 66.6569 63.0405 -116.3494 25.2113 -148.2363 -151.4649 35.0875 17.8121 -155.8051 -165.4774 20.9054 136.4115 -42.6119 10.2089 -168.8144 -108.0712 72.9054 60.4448 -179.988 -61.1109 -174.077 -54.5099 64.3672 -56.1453 63.4218 -177.701 171.1622 -9.4846 47.1286 -133.5182 -70.186 109.1672 -2.943 -179.0944 176.061 -0.0904 19.0863 -162.6551 -159.9776 18.281 -55.177 -175.3588 67.6522 -175.7314 64.0868 -52.9022 65.7828 -54.399 -171.388 -5.704 117.4843 -128.4947 170.5614 -66.2503 47.7707 -33.1902 -156.164 87.4157 150.4498 27.4759 -88.9443 -179.2813 0.7682 1.3772 -178.5733 178.3256 -4.495 0.1574 177.3368 6.5301 -173.5185 -116.984 62.9675 129.1362 -50.9123 47.6913 169.6701 -74.1435 170.516 -67.5052 48.6812 -72.5041 49.4747 165.6612 -33.1124 149.6696 -154.6922 28.0898 87.9007 -89.3173 -50.4167 67.8892 -172.4986 122.9981 -118.696 0.9162 -43.7176 74.9597 -166.2543 129.8134 -111.5092 7.2768 175.736 53.623 -62.456 56.9247 -65.1884 178.7326 -60.7239 177.1631 61.0841 175.5117 -62.6542 53.2493 56.5266 178.3607 -65.7358 -60.616 61.218 177.1216 -60.2919 60.023 -179.9847 60.6062 -179.0789 -59.0866 178.1973 -61.4878 58.5045 179.8847 59.8592 -60.4154 58.4025 -61.623 178.1024 -59.0524 -179.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.4959 -1.1961 0.3776 2.7934 -131.2156 -133.9438 -153.8373 -0.4827 -3.6647 -10.1180 8.4500 5.7218 -14.1718 -0.4827 -3.6647 -10.1180 2.2218 -3.1447 0.9832 -37.6410 -4.3191 -3.0912 -17.0487 2.4955 -1.3528 -3.1746 -8715.2983 -3361.2832 -544.1904 119.1220 -16.2931 83.6013 -10.3088 -0.8376 1.3222 -1924.4212 -1619.1510 -692.6794 -12.8557 -40.7305 -10.6763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,21,22,15,19,20,12,16,11,14,7,13,8,5,10,9,17,18,6,3,4,1,2/E:(1,2)(3,4)(6,7)(18,19)(23,24)/CRV:9.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:52O1O1NNCC3CC3C3C3CCCC3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s5;s3s6;s8;s8;s3s7;s9s11;s12;s10s15;s1s4;s2s4;s17;s18;s19;s20;s21;s22;s5;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s3;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464270 0.1476073 0.1189775 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= 285 285 286 286 286 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 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= 20100 NPrTT= 101164 LenC2= 17314 LenP2D= 53184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1036.81223045130 -1036.97212122355 -0.159890772252 -1037.07825926180 -0.106138038256 -1035.57890765622 1.499351605580 -1037.29264908448 -1.713741428258 -1036.08862238399 1.204026700491 -1037.33830083632 -1.249678452329 -1037.39355074865 -0.055249912326 -1037.44416074837 -0.050609999726 -1037.44595220546 -0.001791457092 -1037.44666216199 -0.000709956524 -1037.44672040349 -0.000058241499 -1037.44672838855 -0.000007985059 -1037.44698810296 -0.000259714411 -1037.44699133872 -0.000003235763 -1037.44699059614 0.000000742583 -1037.44699587707 -0.000005280930 -1037.44699661595 -0.000000738879 -1037.44699666653 -0.000000050582 -1037.44699666742 -0.000000000889 -1037.44699666772 -0.000000000297 -1037.44699666780 -0.000000000086 -1037.44699666774 0.000000000060 -1037.44699667 23 1.033676240165e+03 -6.718910805277e+03 2.496100093099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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. 9.81980240e-01 -4.70600689e-01 1.48546695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011426998 0.018145562 0.022503487 -0.023097369 -0.006228892 -0.028402952 -0.006132862 -0.011074912 0.006234307 0.038089656 -0.016398291 -0.000350516 -0.012035629 0.006316407 0.003783843 0.016435061 -0.000576916 0.009038444 -0.003713154 -0.002160649 0.003251100 -0.002806881 0.011097614 -0.005142058 -0.052511638 0.007462239 -0.007916728 0.010730637 0.004592062 -0.000899351 0.001631902 -0.013175521 0.002753794 -0.000093764 -0.002530929 0.000713899 0.001882576 0.000830630 -0.002436220 -0.014653510 0.015746669 -0.007883918 0.000021912 -0.001792808 -0.002555592 -0.024507335 0.000631784 0.002828905 0.026270512 -0.018894815 -0.009279387 0.035548980 -0.001272238 0.020559492 -0.003538743 0.005622638 0.001443209 -0.001793621 -0.002754317 -0.001392543 -0.001974404 0.004131586 0.003381700 -0.005992761 -0.002572997 -0.004875270 0.002507806 0.001355005 -0.002405849 0.000864760 0.000196970 0.001822246 0.007371601 -0.008151595 -0.005054269 0.008733724 -0.002598643 -0.002272227 -0.001538492 0.004036488 0.003613875 -0.001429534 0.009032649 -0.005766022 -0.004093652 0.009697768 0.005014791 0.001261088 0.007874243 -0.001768808 -0.001549423 0.004140947 0.008569389 0.000265293 -0.005219630 0.006643446 0.009226071 -0.006398084 -0.007533274 0.006443895 0.001518911 0.001843440 -0.007173595 0.001500290 0.000650254 -0.002343587 0.003704678 -0.010177532 -0.002301041 -0.002134055 -0.000101844 -0.005809861 -0.005960324 0.000822414 0.004871721 -0.006263403 0.000495639 0.001676209 -0.005067882 -0.005871403 0.007908765 0.002573894 -0.000028473 0.004148996 0.003267922 0.006118379 -0.003271287 0.000708778 0.005156154 -0.004019065 0.005297140 -0.002034404 -0.006899289 -0.002228393 0.001747009 -0.002918627 0.000799894 -0.005392950 0.005161458 -0.005164771 0.002652479 0.001851867 -0.001655680 -0.007402205 0.004523902 0.005177630 0.000067679 0.000558858 -0.006710311 -0.000291261 0.002204628 0.000264908 0.007690296 0.007434243 0.001260748 -0.002164614 0.052511638 0.009598904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.47637498154 -1037.47641503209 -0.000040050548 -1037.47641415647 0.000000875616 -1037.47641522930 -0.000001072829 -1037.47641531417 -0.000000084873 -1037.47641531824 -0.000000004064 -1037.47641532044 -0.000000002207 -1037.47641532052 -0.000000000079 -1037.47641532057 -0.000000000046 -1037.47641532 9 1.032164358640e+03 -6.666310082247e+03 2.470838127011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756617 -18.753523 -14.053126 -13.990986 -10.019896 -10.017490 -9.940750 -9.926057 -9.920627 -9.918091 -9.917946 -9.908297 -9.905809 -9.905096 -9.904264 -9.903297 -9.897546 -9.896128 -9.892081 -9.892065 -9.891549 -9.886069 -9.882568 -9.861938 -0.975111 -0.959231 -0.859908 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57.409285 57.408427 57.409356 57.402065 57.406899 57.409302 57.407984 57.405498 57.404444 57.399090 57.393676 57.393065 57.385900 57.375614 57.386510 57.384730 57.398010 57.399764 57.393566 57.402019 80.071041 80.072780 105.842324 105.841794 1.032164358640D+03 PT15491S 2017-05-22T23:56:10.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13249 0.85916 0.97573 0.85454 1.30972 1.06290 1.01702 0.39945 0.30484 0.24961 1.13248 0.85916 0.97337 0.85980 1.14262 1.22880 1.02279 0.33473 0.37771 0.24916 1.15898 0.83133 0.80690 0.71609 0.95645 0.97703 1.22177 0.11963 0.14781 0.47806 1.15913 0.83086 0.82083 0.73913 0.99375 1.02232 1.11135 0.09009 0.16791 0.31043 1.17418 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0.77424 0.80506 0.12175 0.11759 0.09152 1.17452 0.81390 0.78929 0.30622 0.85186 0.82298 0.80756 0.09877 0.11725 0.10320 1.17421 0.81412 0.72764 0.63211 0.86952 0.91425 0.92134 0.10246 0.10885 0.19887 1.17422 0.81412 0.72748 0.63000 0.89682 0.88779 0.91793 0.14645 0.07130 0.19762 1.17423 0.81423 0.72324 0.60966 0.87206 0.87084 0.93728 0.06442 0.12754 0.19867 1.17424 0.81422 0.72300 0.61147 0.90038 0.84382 0.93454 0.11521 0.07790 0.19343 1.17421 0.81434 0.72602 0.67385 0.88114 0.92710 0.91749 0.14111 0.22747 0.20814 1.17421 0.81434 0.72578 0.67554 0.89298 0.91586 0.91613 0.16390 0.20582 0.20572 0.51117 0.18695 0.52312 0.26486 0.51442 0.23780 0.51409 0.25770 0.51375 0.25879 0.51817 0.26883 0.51673 0.25987 0.52221 0.26036 0.52143 0.26397 0.52083 0.23093 0.51889 0.27963 0.51861 0.26981 0.50355 0.21470 0.52116 0.27312 0.51531 0.24461 0.51690 0.24303 0.51599 0.24627 0.51705 0.24583 0.51504 0.24670 0.51800 0.27244 0.51859 0.27619 0.51524 0.24760 0.51526 0.27752 0.51572 0.27201 0.51498 0.25520 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0.26576 0.26767 0.27025 0.27285 0.27617 0.28094 0.28734 0.29302 0.29491 0.29892 0.30073 0.30757 0.31112 0.31992 0.32252 0.32533 0.33399 0.33929 0.34442 0.34717 0.35503 0.35924 0.36667 0.37098 0.37727 0.38138 0.38441 0.38682 0.39207 0.39355 0.41209 0.42461 0.42886 0.43124 0.44099 0.44665 0.45653 0.46054 0.46391 0.47112 0.47586 0.48416 0.48858 0.49542 0.49901 0.51082 0.51367 0.52213 0.53550 0.54153 0.54385 0.55402 0.56452 0.57214 0.57679 0.59241 0.60331 0.61726 0.62023 0.62897 0.63470 0.64879 0.65664 0.68271 0.69764 0.70452 0.71938 0.73793 0.74753 0.75910 0.78655 0.79563 0.80968 0.83002 0.85019 0.86314 0.86457 0.86976 0.87562 0.90801 0.91073 0.91491 0.92590 0.93010 0.93692 0.94941 0.95327 0.97674 0.98274 0.99285 1.00435 1.01303 1.01816 1.03405 1.04680 1.05635 1.06166 1.06573 1.07287 1.07829 1.09026 1.09684 1.11153 1.11829 1.12450 1.13878 1.15375 1.15915 1.16691 1.16897 1.17860 1.18687 1.19908 1.21028 1.22478 1.23973 1.25959 1.27969 1.29816 1.31481 1.33620 1.36880 1.37873 1.41292 1.42434 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1.17461 0.81395 0.79329 0.30575 0.85074 0.80267 0.79922 0.09864 0.11641 0.08101 1.17427 0.81413 0.72716 0.65116 0.85242 0.89166 0.93496 0.09687 0.10961 0.19604 1.17426 0.81414 0.72674 0.64969 0.88088 0.87052 0.92858 0.13649 0.08217 0.19395 1.17430 0.81426 0.72353 0.62657 0.87180 0.83957 0.93962 0.07759 0.10144 0.21307 1.17429 0.81426 0.72329 0.62657 0.88712 0.82566 0.93978 0.11552 0.06144 0.21198 1.17425 0.81437 0.72498 0.68605 0.86340 0.92113 0.91793 0.13193 0.23119 0.22090 1.17425 0.81437 0.72470 0.68688 0.88291 0.90362 0.91598 0.16559 0.20004 0.21846 0.50785 0.22030 0.51508 0.29411 0.51058 0.23140 0.50609 0.26006 0.50746 0.26518 0.51439 0.27361 0.50813 0.26952 0.51637 0.26552 0.51393 0.29316 0.51428 0.25909 0.51411 0.28732 0.51007 0.28460 0.50205 0.21876 0.51514 0.27893 0.50800 0.27211 0.51636 0.24947 0.50758 0.27007 0.51654 0.24744 0.51106 0.24431 0.51344 0.28359 0.51342 0.28610 0.51086 0.24238 0.51028 0.27898 0.51095 0.27784 0.51048 0.26174 0.51057 0.26212 0.51098 0.27907 0.51027 0.27952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199948 -0.219692 -0.414040 -0.353107 -0.278609 0.097950 -0.400150 0.253846 0.521172 0.283238 -0.586441 -0.551450 -0.429973 -0.388814 -0.441708 -0.423241 0.160158 0.163697 -0.448296 -0.457417 -0.381738 -0.379901 -0.686137 -0.686797 0.271856 0.190812 0.258027 0.233859 0.227357 0.212006 0.222355 0.218108 0.192912 0.226623 0.198573 0.205329 0.279191 0.205926 0.219892 0.234163 0.222356 0.236020 0.244629 0.202971 0.200477 0.246760 0.210747 0.211207 0.227774 0.227313 0.209941 0.210214 0.00000 1.12627352e+00 -3.25506868e-01 1.46918991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8627 -0.8274 0.3734 3.0032 -128.0521 -132.0032 -155.6727 -0.0333 -2.2624 -11.7025 10.5239 6.5728 -17.0967 -0.0333 -2.2624 -11.7025 8.6225 15.3748 9.0317 -21.6851 1.6872 3.0365 -22.4457 2.0492 1.3096 14.7597 -8443.1702 -3229.5165 -1025.4594 226.7178 42.9141 183.7419 -54.4024 91.9105 -78.9243 -1882.2859 -1603.7364 -709.8132 -59.5692 -14.1533 62.3716 0 -1037.4764153 8.785E-9 1.403E-5 7.8242911,4.8867079,-12.7109991,-0.0247639,-1.6820162,-8.7005096 C01 [X(C20H28N2O2)] 1.1262735 -0.3255069 0.146919 @ -0.000024311 0.000021914 0.000001817 0.000008483 -0.000014390 -0.000010151 -0.000002594 0.000027124 0.000016085 -0.000044166 0.000012277 0.000036275 -0.000032336 -0.000011525 0.000009185 0.000015758 0.000027112 -0.000024605 -0.000003458 0.000015182 -0.000003724 0.000002285 -0.000016907 0.000006571 0.000056544 -0.000012878 -0.000015935 -0.000019873 -0.000027579 0.000015906 -0.000010501 0.000012981 0.000029044 -0.000014724 0.000011722 0.000030370 0.000013258 -0.000018484 -0.000010796 -0.000004233 -0.000010695 -0.000001550 0.000001290 0.000003163 -0.000005700 0.000020211 -0.000031981 -0.000015648 0.000035048 -0.000039171 -0.000013407 0.000032370 -0.000005292 -0.000016996 -0.000007325 0.000042231 0.000027585 -0.000002380 0.000021839 -0.000021307 0.000000192 -0.000010407 -0.000004678 -0.000008917 -0.000001395 0.000010197 -0.000002680 0.000004421 -0.000001162 0.000004866 0.000003031 -0.000000676 -0.000004513 0.000007861 0.000005274 0.000009039 -0.000001977 0.000004518 0.000004928 -0.000006704 -0.000003749 0.000003289 -0.000012061 -0.000011282 -0.000004352 -0.000004490 -0.000015110 -0.000000979 -0.000002178 -0.000006485 -0.000002454 -0.000002793 -0.000015526 0.000009086 0.000006762 0.000007863 -0.000004713 0.000004050 0.000008474 -0.000006154 0.000005471 0.000009823 -0.000005032 -0.000008744 0.000003490 0.000006469 0.000002810 0.000007541 -0.000003582 -0.000012380 -0.000013425 -0.000004067 0.000011948 0.000006450 0.000004731 0.000009198 -0.000008386 -0.000007915 -0.000010695 -0.000012746 -0.000012123 -0.000004811 0.000004271 0.000000858 -0.000002938 0.000003634 -0.000000077 0.000000457 -0.000002556 0.000003941 0.000001470 0.000000729 -0.000000089 -0.000000052 -0.000002055 0.000002519 -0.000001229 -0.000001342 -0.000001226 0.000004254 -0.000000427 0.000000889 0.000003226 -0.000002273 -0.000003573 0.000003019 -0.000003927 0.000002310 0.000002848 0.000000297 -0.000000874 0.000003686 -0.000000335 0.000000859 0.000001698 0.000000560 300.2261999999998 AuxInfo=1/0/N:23,24,21,22,15,19,20,12,16,11,14,7,13,8,5,10,9,17,18,6,3,4,1,2/E:(1,2)(3,4)(6,7)(18,19)(23,24)/CRV:9.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:52O1O1NNCC3CC3C3C3CCCC3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s5;s3s6;s8;s8;s3s7;s9s11;s12;s10s15;s1s4;s2s4;s17;s18;s19;s20;s21;s22;s5;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s3;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000058196 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,21,22,15,19,20,12,16,11,14,7,13,8,5,10,9,17,18,6,3,4,1,2/E:(1,2)(3,4)(6,7)(18,19)(23,24)/CRV:9.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:52O1O1NNCC3CC3C3C3CCCC3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s5;s3s6;s8;s8;s3s7;s9s11;s12;s10s15;s1s4;s2s4;s17;s18;s19;s20;s21;s22;s5;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s3;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8734.inp" -scrdir="/scratch/" chk=000058196-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000058196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000177 0.000047 0.062609 0.023949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.840548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2125.8311224270 296 688 296 89 89 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 C20H28N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:23,24,21,22,15,19,20,12,16,11,14,7,13,8,5,10,9,17,18,6,3,4,1,2/E:(1,2)(3,4)(6,7)(18,19)(23,24)/CRV:9.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:52O1O1NNCC3CC3C3C3CCCC3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s4s5;s3s6;s8;s8;s3s7;s9s11;s12;s10s15;s1s4;s2s4;s17;s18;s19;s20;s21;s22;s5;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s3;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464269 0.1476072 0.1189774 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= 20100 NPrTT= 101164 LenC2= 17314 LenP2D= 53184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1036.87108192350 -1037.03784397281 -0.166762049308 -1037.16997285451 -0.132128881704 -1036.29593939752 0.874033456987 -1037.42387614602 -1.127936748499 -1037.47011117977 -0.046235033753 -1037.47590660403 -0.005795424256 -1037.47625499837 -0.000348394339 -1037.47630914823 -0.000054149859 -1037.47644063377 -0.000131485537 -1037.47644289444 -0.000002260675 -1037.47644172354 0.000001170896 -1037.47644743492 -0.000005711378 -1037.47644763834 -0.000000203422 -1037.47644764362 -0.000000005276 -1037.47644764426 -0.000000000643 -1037.47644764435 -0.000000000087 -1037.47644764435 0.000000000002 -1037.47644764 18 1.032164155507e+03 -6.666309568452e+03 2.470837842874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 402653184 MDV= 402472187 LenX= 402472187 LenY= 402384130 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= 402652364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 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= 1.84D-14 1.00D-09 XBig12= 3.72D+02 8.99D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.69D+02 2.62D+00. 156 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.72D-01 5.84D-02. 156 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.55D-04 1.31D-03. 83 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.52D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.78D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.91D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 714 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.152 -12.397 243.708 -10.594 12.724 179.969 418.982 -33.487 436.888 -27.873 12.521 369.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10674.800S 2017-05-23T00:41:10.000+02:00 -18.75661 -18.75353 -14.05313 -13.99099 -10.01990 -10.01749 -9.94075 -9.92606 -9.92063 -9.91809 -9.91796 -9.90830 -9.90582 -9.90510 -9.90426 -9.90330 -9.89754 -9.89612 -9.89208 -9.89207 -9.89155 -9.88607 -9.88257 -9.86195 -0.97511 -0.95923 -0.85991 -0.83846 -0.76680 -0.73671 -0.72649 -0.72393 -0.70050 -0.67708 -0.66391 -0.64774 -0.64260 -0.61320 -0.58861 -0.57780 -0.56177 -0.55040 -0.53710 -0.53245 -0.50997 -0.50092 -0.45996 -0.45208 -0.44525 -0.44074 -0.43356 -0.42937 -0.42344 -0.41357 -0.40566 -0.39228 -0.38939 -0.38233 -0.37971 -0.37776 -0.37715 -0.37266 -0.36045 -0.35649 -0.35417 -0.34912 -0.34122 -0.33840 -0.33418 -0.32797 -0.32534 -0.32327 -0.31705 -0.31042 -0.30670 -0.30600 -0.30042 -0.29618 -0.29527 -0.29275 -0.27805 -0.26690 -0.25882 -0.24277 -0.22905 -0.21212 -0.20930 -0.19004 -0.13313 -0.08178 -0.04532 -0.02669 -0.00400 0.05035 0.06316 0.07105 0.07482 0.08301 0.09101 0.09244 0.10118 0.10554 0.11465 0.11628 0.11921 0.11972 0.12596 0.13348 0.13603 0.14188 0.14436 0.14810 0.15123 0.15255 0.15954 0.15979 0.16258 0.16657 0.16967 0.17112 0.17387 0.17875 0.18329 0.18534 0.18997 0.19076 0.19486 0.19877 0.20079 0.20291 0.20520 0.21001 0.21500 0.21860 0.22066 0.22539 0.23332 0.23455 0.23845 0.24673 0.25901 0.26576 0.26767 0.27025 0.27284 0.27616 0.28094 0.28734 0.29302 0.29491 0.29892 0.30072 0.30758 0.31113 0.31991 0.32253 0.32534 0.33400 0.33929 0.34443 0.34716 0.35503 0.35924 0.36667 0.37097 0.37727 0.38138 0.38441 0.38681 0.39207 0.39354 0.41208 0.42460 0.42886 0.43124 0.44099 0.44664 0.45653 0.46053 0.46390 0.47112 0.47585 0.48416 0.48858 0.49541 0.49901 0.51082 0.51367 0.52213 0.53548 0.54153 0.54386 0.55401 0.56451 0.57215 0.57678 0.59241 0.60330 0.61724 0.62022 0.62896 0.63471 0.64878 0.65664 0.68271 0.69764 0.70452 0.71937 0.73793 0.74753 0.75910 0.78655 0.79562 0.80968 0.83002 0.85018 0.86313 0.86457 0.86976 0.87562 0.90802 0.91073 0.91490 0.92589 0.93009 0.93690 0.94940 0.95327 0.97673 0.98273 0.99284 1.00435 1.01303 1.01816 1.03405 1.04680 1.05635 1.06166 1.06573 1.07286 1.07829 1.09026 1.09684 1.11153 1.11829 1.12450 1.13879 1.15375 1.15915 1.16693 1.16899 1.17860 1.18689 1.19908 1.21028 1.22478 1.23973 1.25959 1.27968 1.29816 1.31478 1.33620 1.36881 1.37873 1.41292 1.42434 1.50987 1.52159 1.55331 1.62144 1.74831 1.76815 22.36356 22.42953 22.43983 22.50278 22.53898 22.56166 22.56561 22.61279 22.61726 22.62062 22.64121 22.64720 22.65163 22.66491 22.67494 22.67830 22.73368 22.74983 22.76273 22.82778 31.55026 31.55971 41.57061 41.57864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199920 -0.219661 -0.413968 -0.352973 -0.278525 0.098042 -0.400182 0.253962 0.521070 0.283079 -0.586573 -0.551517 -0.430024 -0.388723 -0.441655 -0.423265 0.160037 0.163689 -0.448475 -0.457357 -0.381715 -0.379943 -0.686134 -0.686808 0.271850 0.190830 0.258041 0.233871 0.227381 0.212017 0.222355 0.218115 0.192926 0.226596 0.198568 0.205331 0.279188 0.205946 0.219937 0.234194 0.222335 0.235978 0.244641 0.202987 0.200482 0.246751 0.210757 0.211222 0.227767 0.227317 0.209941 0.210219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.199920 -0.219661 -0.134781 -0.352973 -0.006675 0.098042 0.048689 0.253962 0.521070 0.283079 -0.125321 -0.117145 -0.018983 -0.162127 -0.037756 -0.217319 0.160037 0.163689 0.005655 0.000956 0.065913 0.067290 -0.036388 -0.039331 0.00000 -1.13837687e+00 2.59663156e-01 1.80235664e-01 2.80152040e+02 -1.23971923e+01 2.43707723e+02 -1.05941208e+01 1.27235326e+01 1.79969216e+02 -0.0004 0.0006 0.0007 3.9090 6.5048 7.2398 17.1142 24.0339 31.9524 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 16.5977 24.0036 31.7921 39.7247 61.7926 76.9233 78.8177 88.2066 95.0471 100.2511 110.5095 130.1535 150.6414 187.1039 200.0915 204.6452 234.6510 236.4111 241.7315 243.9906 253.1189 258.9821 282.2156 332.0586 354.5340 374.7036 383.4247 393.5551 415.0882 429.7064 440.8166 462.3279 469.2271 502.9023 520.2415 564.7165 569.4644 592.3587 605.2027 643.1554 665.5136 704.0560 718.6587 731.8942 740.6371 753.5071 756.5967 791.3937 817.2744 840.0966 857.5405 878.8474 882.7785 887.3102 892.2301 897.3253 916.0583 941.4700 955.9169 988.0483 1007.0207 1020.8078 1033.2862 1041.4055 1053.7372 1060.2802 1068.2169 1078.1887 1088.1228 1090.4277 1092.7767 1098.0010 1134.2039 1135.3857 1150.0394 1157.4407 1170.9498 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