Gaussian 09 GINC-KIMIK2065 CBGUSER 000041548 EM64L-G09RevD.01 9-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 350.26499999999976 0 1 AuxInfo=1/0/N:28,22,14,10,20,19,8,9,18,16,26,27,23,24,6,7,11,25,21,15,13,12,17,5,4,3,1,2/E:(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:57O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4;s4;s13;s13;s2s5s15;s15;s16;s18s19;s5;s5;s21;s21;;s23s25;s24s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s18;s19;s20;s22;s22;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25572.inp" -scrdir="/scratch/" chk=000041548.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 000041548 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 16 16 14 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 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 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 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 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 R59 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 26 27 28 28 28 12 17 6 7 11 12 13 14 17 21 22 8 29 30 9 31 32 10 33 34 10 35 36 37 38 12 39 40 15 16 41 42 43 17 18 19 44 20 45 20 46 47 23 24 48 49 50 26 51 27 52 26 27 28 53 54 55 56 57 1.2338 1.238 1.4697 1.4697 1.4627 1.4144 1.4493 1.4714 1.4194 1.451 1.4716 1.5296 1.0941 1.0987 1.5294 1.0981 1.0968 1.5243 1.0958 1.0974 1.5245 1.0974 1.0959 1.0969 1.0956 1.5235 1.0912 1.0948 1.3693 1.3708 1.0933 1.0939 1.093 1.4576 1.3949 1.3948 1.0855 1.3949 1.0871 1.3948 1.086 1.086 1.3678 1.3679 1.0942 1.0946 1.0903 1.3949 1.0837 1.3949 1.0844 1.3947 1.3949 1.4915 1.0869 1.0869 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 6 6 7 12 12 13 17 17 21 3 3 3 8 8 29 3 3 3 9 9 31 6 6 6 10 10 33 7 7 7 10 10 35 8 8 8 9 9 37 3 3 3 12 12 39 1 1 4 4 4 15 4 4 4 41 41 42 13 13 17 13 13 19 2 2 5 15 15 20 16 16 20 18 18 19 5 5 23 5 5 5 48 48 49 21 21 26 21 21 27 26 26 27 23 23 25 24 24 25 25 25 25 55 55 56 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 7 11 11 13 14 14 21 22 22 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 9 37 38 37 38 38 12 39 40 39 40 40 4 11 11 15 16 16 41 42 43 42 43 43 17 18 18 19 44 44 5 15 15 20 45 45 20 46 46 19 47 47 23 24 24 48 49 50 49 50 50 26 51 51 27 52 52 27 28 28 25 53 53 25 54 54 55 56 57 56 57 57 111.1879 110.4742 110.4725 121.2049 122.1489 116.471 119.6824 120.6315 119.686 111.154 112.8282 110.4602 106.3622 109.1976 106.6298 111.1467 110.91 109.776 109.5081 108.1252 107.2562 111.3165 109.7618 109.5816 109.592 109.5156 106.9732 111.3356 109.5549 109.7446 109.4471 109.7096 106.9467 110.4619 109.5059 110.1031 109.494 110.0919 107.1195 109.4611 109.0646 109.4731 113.4189 106.8328 108.5157 124.6074 119.8775 115.4894 119.1588 117.1231 123.7181 110.0099 108.4809 110.1794 108.8572 109.3731 109.9183 123.2535 118.1469 118.5996 118.1228 122.0623 119.8148 125.3175 115.8904 118.7919 120.0095 120.7345 119.2558 120.005 119.9958 119.9992 119.9977 120.0036 119.9987 117.9675 117.9858 124.0467 108.3738 109.9604 112.5534 110.2613 108.3937 107.2852 117.9799 123.8637 118.13 117.9722 123.4601 118.5586 120.008 120.0032 119.9888 119.997 119.3241 120.6781 119.9962 119.3323 120.6706 111.1441 110.0666 111.1485 108.6976 106.9876 108.6956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 14 14 12 12 14 14 12 12 12 13 13 13 21 21 22 22 17 17 22 22 17 17 17 21 21 21 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 3 3 39 39 40 40 4 4 16 16 4 4 15 15 13 13 18 18 13 13 17 17 13 13 44 44 15 15 45 45 16 16 46 46 5 5 24 24 5 5 23 23 21 21 51 51 21 21 52 52 27 27 28 28 26 26 28 28 26 26 26 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28 8 29 30 8 29 30 9 31 32 9 31 32 12 39 40 12 39 40 1 11 1 11 15 16 15 16 41 42 43 41 42 43 2 15 2 15 23 24 23 24 48 49 50 48 49 50 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 9 37 38 9 37 38 9 37 38 8 37 38 8 37 38 8 37 38 1 4 1 4 1 4 17 18 17 18 19 44 19 44 2 5 2 5 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 26 51 26 51 27 52 27 52 25 53 25 53 25 54 25 54 23 53 23 53 24 54 24 54 55 56 57 55 56 57 -58.9637 -178.345 62.4152 178.002 58.6208 -60.6191 58.9505 -63.1279 178.5238 -178.0143 59.9074 -58.441 -60.0006 64.618 -176.7895 176.5498 -58.8316 59.761 175.0308 -6.8239 0.0123 178.1575 89.9275 -89.9945 -94.7835 85.2945 -19.424 99.5487 -140.0848 165.3352 -75.6921 44.6744 29.9945 -149.8115 -150.0045 30.1896 30.0028 -150.0059 -149.9983 29.9931 94.2642 -145.148 -25.6016 -85.7347 34.8531 154.3995 55.8154 177.3264 -65.4778 178.9885 -59.5005 57.6953 -66.2994 55.2116 172.4074 -55.798 65.4036 -177.4582 67.0909 -171.7074 -54.5693 -176.3506 -55.149 61.9892 -52.3233 68.3433 -174.1275 -173.9332 -53.2666 64.2627 69.0084 -170.325 -52.7958 52.3253 -68.3484 174.1361 -68.9393 170.387 52.8714 174.0059 53.3322 -64.1834 -30.0019 151.7587 -152.0461 29.7145 88.4419 -89.7975 0.0488 -179.9342 179.9653 -0.0177 179.9342 0.0642 0.0161 -179.8539 -89.8037 90.0203 90.1792 -89.9968 0.0147 179.899 -179.9692 -0.0849 -0.0115 -179.9619 179.8615 -0.0889 -0.011 179.9632 -179.897 0.0772 0.0094 -179.9648 179.9598 -0.0144 -179.99 1.9148 0.0192 -178.076 -179.9961 1.1209 -0.0054 -178.8884 -0.0231 -179.6974 178.1834 -1.4909 -0.0046 -179.6703 178.9345 -0.7312 0.0141 179.6839 -179.9668 -0.2971 0.0 179.6612 179.981 -0.3579 30.4558 -90.0219 149.5002 -149.5251 89.9972 -30.4808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21333 LenP2D= 64513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.50D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00082 0.00136 0.00208 0.00324 0.00627 0.00653 0.00671 0.00955 0.01023 0.01040 0.01094 0.01295 0.01645 0.01668 0.01864 0.02031 0.02093 0.02135 0.02147 0.02154 0.02157 0.02159 0.02160 0.02176 0.02226 0.02237 0.02273 0.02323 0.02341 0.02355 0.02372 0.02474 0.02626 0.03133 0.03805 0.04087 0.04354 0.04425 0.04553 0.04894 0.04994 0.05094 0.05664 0.05942 0.06126 0.06171 0.06453 0.06788 0.07186 0.07229 0.07280 0.07297 0.07457 0.07614 0.07932 0.08018 0.08055 0.08569 0.09001 0.09189 0.09295 0.10221 0.11991 0.12361 0.13356 0.15164 0.15507 0.15651 0.15731 0.15884 0.15940 0.15989 0.15990 0.16000 0.16001 0.16002 0.16007 0.16011 0.16017 0.16028 0.16032 0.16061 0.16127 0.16169 0.18628 0.21231 0.21798 0.21971 0.22076 0.22463 0.22927 0.23337 0.23847 0.24100 0.24336 0.24735 0.24973 0.25084 0.25254 0.25814 0.26459 0.27602 0.27652 0.28350 0.29108 0.29196 0.29577 0.31202 0.33232 0.33401 0.33679 0.33813 0.33967 0.33968 0.33981 0.34037 0.34075 0.34147 0.34163 0.34187 0.34189 0.34227 0.34258 0.34308 0.34327 0.34400 0.34445 0.34479 0.34546 0.34598 0.34719 0.34999 0.35062 0.35151 0.35178 0.35191 0.35281 0.35293 0.35334 0.35460 0.35543 0.35646 0.35942 0.36530 0.37748 0.38786 0.39207 0.42419 0.42729 0.43225 0.43594 0.43757 0.45265 0.46279 0.46358 0.46524 0.46911 0.48924 0.50005 0.51033 0.51228 0.55167 0.86279 0.88973 RFO step: Lambda=-1.15078824D-08. 1 2 3 0.00160020 0.00000106 0.00000000 0.00000050 0.00000002 0.00000002 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 R59 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 A103 A104 A105 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 2.38916 2.40188 2.80380 2.80397 2.77068 2.66790 2.73311 2.79201 2.64571 2.73680 2.80209 2.91302 2.08378 2.12723 2.91529 2.12592 2.09036 2.92034 2.09272 2.09139 2.92024 2.09200 2.09285 2.09852 2.09159 2.90896 2.12254 2.09324 2.68907 2.67701 2.08255 2.08977 2.09119 2.86742 2.67905 2.66705 2.07068 2.66662 2.07169 2.67397 2.06982 2.06959 2.68471 2.67940 2.09098 2.08391 2.07713 2.66056 2.06087 2.66810 2.06847 2.68297 2.67516 2.86915 2.07272 2.07223 2.08975 2.09155 2.08561 1.95954 1.97872 1.95083 2.16281 2.07728 2.04261 2.13043 2.11075 2.04085 1.93757 1.88439 1.93059 1.91830 1.90380 1.88852 1.93580 1.94307 1.89073 1.89808 1.92242 1.87279 1.93666 1.90762 1.89233 1.93261 1.91330 1.87999 1.93241 1.89475 1.90874 1.91097 1.93419 1.88166 1.91839 1.90922 1.93107 1.90779 1.92900 1.86755 1.98295 1.96473 1.90213 1.89003 1.86016 1.85683 2.10551 2.17071 2.00688 2.11252 2.08124 2.08817 1.87300 1.93404 1.93828 1.91376 1.90166 1.90265 2.10040 2.08156 2.09353 2.10693 2.06757 2.10867 2.15659 2.07352 2.05280 2.10832 2.08180 2.09298 2.08912 2.09518 2.09887 2.09201 2.09276 2.09842 2.12318 2.08497 2.07435 1.95443 1.90726 1.91904 1.89703 1.88427 1.90095 2.09256 2.09493 2.09567 2.10229 2.10414 2.07670 2.05106 2.11192 2.12020 2.12812 2.07184 2.08321 2.11796 2.07891 2.08631 1.94464 1.94067 1.94712 1.86731 1.88246 1.87806 -1.00972 -3.11350 1.10633 3.04193 0.93815 -1.12520 1.01551 -1.10057 3.12735 -3.02145 1.14566 -0.90961 -1.21262 0.94372 2.99942 2.83452 -1.29233 0.76337 3.08417 -0.07060 -0.02320 3.10522 1.64936 -1.54633 -1.52584 1.56166 0.06292 2.15194 -2.01383 -3.04679 -0.95777 1.15965 -0.01400 3.10237 -3.10260 0.01377 0.60643 -2.57524 -2.58615 0.51537 1.68753 -2.49280 -0.40721 -1.40369 0.69916 2.78475 0.97272 3.10896 -1.12941 3.05631 -1.09063 0.95418 -1.15899 0.97725 3.02206 -0.98310 1.11511 -3.11927 1.15926 -3.02572 -0.97692 -3.07613 -0.97792 1.07089 -0.94640 1.14839 -3.08166 -3.06806 -0.97327 1.07987 1.14325 -3.04514 -0.99201 0.95060 -1.14506 3.08708 -1.13789 3.04963 0.99859 3.07186 0.97619 -1.07485 -0.03123 3.12410 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-0.00069 -0.00070 -0.00070 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00004 -0.00004 -0.00007 -0.00005 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00005 0.00002 0.00005 0.00005 0.00005 0.00007 0.00007 0.00003 0.00006 0.00006 -0.00020 -0.00011 -0.00025 -0.00016 -0.00020 -0.00011 -0.00001 -0.00015 0.00007 -0.00006 0.00012 0.00011 0.00003 0.00002 -0.00082 -0.00097 -0.00069 -0.00085 0.00006 0.00005 -0.00005 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00015 -0.00011 -0.00006 -0.00002 0.00017 0.00015 0.00008 0.00006 0.00002 0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00206 -0.00209 -0.00205 -0.00208 -0.00211 -0.00207 2.38916 2.40189 2.80382 2.80395 2.77063 2.66792 2.73309 2.79202 2.64563 2.73679 2.80210 2.91301 2.08378 2.12722 2.91529 2.12592 2.09036 2.92033 2.09272 2.09139 2.92025 2.09200 2.09284 2.09853 2.09159 2.90893 2.12255 2.09328 2.68910 2.67699 2.08255 2.08980 2.09116 2.86744 2.67901 2.66707 2.07068 2.66665 2.07169 2.67394 2.06982 2.06959 2.68467 2.67936 2.09098 2.08389 2.07715 2.66056 2.06089 2.66810 2.06848 2.68297 2.67518 2.86915 2.07272 2.07223 2.08973 2.09156 2.08562 1.95952 1.97869 1.95082 2.16285 2.07729 2.04256 2.13031 2.11076 2.04096 1.93756 1.88438 1.93056 1.91832 1.90381 1.88855 1.93580 1.94307 1.89072 1.89808 1.92243 1.87278 1.93666 1.90763 1.89233 1.93261 1.91330 1.87999 1.93239 1.89475 1.90875 1.91095 1.93420 1.88168 1.91838 1.90921 1.93108 1.90777 1.92902 1.86755 1.98296 1.96476 1.90214 1.89003 1.86014 1.85680 2.10549 2.17074 2.00688 2.11251 2.08126 2.08816 1.87296 1.93411 1.93819 1.91369 1.90181 1.90264 2.10022 2.08157 2.09371 2.10694 2.06757 2.10866 2.15657 2.07354 2.05282 2.10832 2.08184 2.09295 2.08911 2.09518 2.09889 2.09201 2.09273 2.09844 2.12303 2.08508 2.07440 1.95440 1.90726 1.91903 1.89703 1.88430 1.90095 2.09256 2.09494 2.09566 2.10226 2.10412 2.07675 2.05108 2.11195 2.12014 2.12809 2.07187 2.08322 2.11796 2.07891 2.08631 1.94462 1.94069 1.94710 1.86733 1.88249 1.87802 -1.00974 -3.11353 1.10630 3.04196 0.93817 -1.12519 1.01555 -1.10054 3.12740 -3.02146 1.14563 -0.90962 -1.21267 0.94370 2.99939 2.83452 -1.29229 0.76339 3.08390 -0.07096 -0.02318 3.10514 1.64929 -1.54648 -1.52618 1.56123 0.06131 2.15026 -2.01554 -3.04813 -0.95919 1.15820 -0.01309 3.10344 -3.10137 0.01515 0.60762 -2.57414 -2.58526 0.51617 1.68654 -2.49380 -0.40821 -1.40438 0.69846 2.78405 0.97273 3.10897 -1.12941 3.05631 -1.09063 0.95418 -1.15894 0.97730 3.02211 -0.98314 1.11504 -3.11932 1.15922 -3.02578 -0.97696 -3.07617 -0.97799 1.07084 -0.94642 1.14834 -3.08171 -3.06808 -0.97332 1.07982 1.14323 -3.04519 -0.99205 0.95063 -1.14501 3.08713 -1.13785 3.04970 0.99866 3.07189 0.97625 -1.07479 -0.03143 3.12399 -2.22801 0.92740 2.06365 -1.06411 -0.16206 3.11243 3.03392 0.02522 -3.10989 0.03711 -0.02170 3.12530 -1.28287 1.88256 1.72490 -1.39286 -0.01309 3.11540 -3.02229 0.10620 0.00559 -3.13134 -3.14153 0.00472 -0.00297 3.13527 -3.13138 0.00686 0.00680 -3.13143 -3.13946 0.00550 3.10778 -0.04188 0.00611 3.13964 -3.10714 0.04628 -0.00459 -3.13435 -0.00135 -3.13724 -3.13487 0.01243 -0.00181 -3.13918 3.12814 -0.00923 -0.00491 3.13094 3.13130 -0.01603 0.00647 -3.13936 -3.12971 0.00764 0.91201 -1.16945 3.01707 -2.23517 1.96655 -0.13011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.007522 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.697130e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 25 26 27 28 28 28 12 17 6 7 11 12 13 14 17 21 22 8 29 30 9 31 32 10 33 34 10 35 36 37 38 12 39 40 15 16 41 42 43 17 18 19 44 20 45 20 46 47 23 24 48 49 50 26 51 27 52 26 27 28 53 54 55 56 57 1.2643 1.271 1.4837 1.4838 1.4662 1.4118 1.4463 1.4775 1.4 1.4483 1.4828 1.5415 1.1027 1.1257 1.5427 1.125 1.1062 1.5454 1.1074 1.1067 1.5453 1.107 1.1075 1.1105 1.1068 1.5394 1.1232 1.1077 1.423 1.4166 1.102 1.1059 1.1066 1.5174 1.4177 1.4113 1.0958 1.4111 1.0963 1.415 1.0953 1.0952 1.4207 1.4179 1.1065 1.1028 1.0992 1.4079 1.0906 1.4119 1.0946 1.4198 1.4156 1.5183 1.0968 1.0966 1.1058 1.1068 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 A105 6 6 7 12 12 13 17 17 21 3 3 3 8 8 29 3 3 3 9 9 31 6 6 6 10 10 33 7 7 7 10 10 35 8 8 8 9 9 37 3 3 3 12 12 39 1 1 4 4 4 15 4 4 4 41 41 42 13 13 17 13 13 19 2 2 5 15 15 20 16 16 20 18 18 19 5 5 23 5 5 5 48 48 49 21 21 26 21 21 27 26 26 27 23 23 25 24 24 25 25 25 25 55 55 56 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 7 11 11 13 14 14 21 22 22 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 9 37 38 37 38 38 12 39 40 39 40 40 4 11 11 15 16 16 41 42 43 42 43 43 17 18 18 19 44 44 5 15 15 20 45 45 20 46 46 19 47 47 23 24 24 48 49 50 49 50 50 26 51 51 27 52 52 27 28 28 25 53 53 25 54 54 55 56 57 56 57 57 112.2731 113.3723 111.7742 123.92 119.0195 117.0332 122.0648 120.9372 116.9323 111.0146 107.9678 110.6144 109.9106 109.0798 108.2045 110.9133 111.3297 108.3307 108.7518 110.1468 107.3032 110.9626 109.2988 108.4225 110.7306 109.6238 107.7157 110.7189 108.561 109.3628 109.4902 110.8208 107.8114 109.9155 109.3903 110.6421 109.3081 110.5236 107.0025 113.6144 112.5707 108.9838 108.2906 106.5795 106.3886 120.6371 124.3725 114.9858 121.0387 119.2461 119.6432 107.315 110.8123 111.0555 109.6506 108.9568 109.0138 120.3441 119.2649 119.9502 120.7182 118.4631 120.8179 123.5634 118.8042 117.6171 120.798 119.2786 119.9191 119.6977 120.0452 120.2566 119.8631 119.9063 120.2304 121.6495 119.4601 118.8514 111.9808 109.278 109.9527 108.6916 107.9605 108.9165 119.8947 120.0304 120.0733 120.4525 120.5582 118.986 117.5169 121.004 121.4784 121.9325 118.7075 119.3592 121.3504 119.1126 119.5366 111.4197 111.1924 111.5616 106.9888 107.8571 107.6048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 14 14 12 12 14 14 12 12 12 13 13 13 21 21 22 22 17 17 22 22 17 17 17 21 21 21 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 3 3 39 39 40 40 4 4 16 16 4 4 15 15 13 13 18 18 13 13 17 17 13 13 44 44 15 15 45 45 16 16 46 46 5 5 24 24 5 5 23 23 21 21 51 51 21 21 52 52 27 27 28 28 26 26 28 28 26 26 26 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 8 29 30 8 29 30 9 31 32 9 31 32 12 39 40 12 39 40 1 11 1 11 15 16 15 16 41 42 43 41 42 43 2 15 2 15 23 24 23 24 48 49 50 48 49 50 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 9 37 38 9 37 38 9 37 38 8 37 38 8 37 38 8 37 38 1 4 1 4 1 4 17 18 17 18 19 44 19 44 2 5 2 5 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 26 51 26 51 27 52 27 52 25 53 25 53 25 54 25 54 23 53 23 53 24 54 24 54 55 56 57 55 56 -57.8527 -178.3903 63.3881 174.2899 53.7523 -64.4693 58.1844 -63.0581 179.1839 -173.1163 65.6412 -52.1168 -69.4781 54.0711 171.8539 162.4061 -74.0448 43.738 176.7098 -4.0453 -1.3291 177.9158 94.5012 -88.598 -87.424 89.4768 3.6051 123.297 -115.3837 -174.568 -54.8761 66.4432 -0.802 177.7525 -177.7657 0.7888 34.7457 -147.5506 -148.1754 29.5284 96.6886 -142.8271 -23.3315 -80.4254 40.0589 159.5545 55.7329 178.1303 -64.7104 175.1139 -62.4888 54.6705 -66.4051 55.9923 173.1515 -56.3273 63.891 -178.7209 66.4205 -173.3612 -55.9732 -176.2491 -56.0308 61.3573 -54.225 65.7977 -176.5661 -175.7871 -55.7643 61.8718 65.5034 -174.4739 -56.8377 54.4655 -65.6072 176.8768 -65.1965 174.7308 57.2148 176.0045 55.9318 -61.5842 -1.7892 178.9979 -127.6415 53.1455 118.2501 -60.9628 -9.2849 178.3374 173.8265 1.4487 -178.1902 2.1202 -1.2454 179.0649 -73.4563 107.9182 98.8692 -79.7563 -0.7532 178.4962 -173.1615 6.0878 0.32 -179.4128 -179.9977 0.2695 -0.1693 179.6384 -179.4139 0.3938 0.3907 -179.4164 -179.8771 0.3158 178.0713 -2.3934 0.354 179.8893 -178.0357 2.6429 -0.2674 -179.5889 -0.0785 -179.7508 -179.6135 0.7142 -0.1005 -179.8613 179.2315 -0.5293 -0.2818 179.3885 179.4111 -0.9187 0.3702 -179.87 -179.3211 0.4387 52.3727 -66.8844 172.9829 -127.9467 112.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 350.26499999999976 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0.05198 -0.00335 -0.03877 -0.01730 -0.00152 0.00361 0.00326 -0.01003 -0.00299 -0.00801 0.00091 0.01856 0.01182 0.01410 -0.11229 0.01527 -0.00763 0.07350 0.07426 0.00266 0.00336 0.00163 0.01935 -0.00033 -0.00898 0.00072 -0.00306 0.00108 0.00477 -0.00009 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -2.4938 5.9637 1.2008 6.5747 -145.7713 -153.7876 -169.8697 5.4333 -2.3410 2.9790 10.7049 2.6886 -13.3935 5.4333 -2.3410 2.9790 -106.2349 66.4117 9.2071 -39.1988 12.8483 -1.0671 6.1882 22.2056 -25.0001 17.5884 -10983.9949 -4142.3774 -1255.8242 78.8150 80.7264 195.4871 -77.8370 25.0383 4.5107 -2484.4490 -2185.7853 -937.7038 20.9598 22.9012 0.5187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26499999999976 AuxInfo=1/0/N:28,22,14,10,20,19,8,9,18,16,26,27,23,24,6,7,11,25,21,15,13,12,17,5,4,3,1,2/E:(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:57O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4;s4;s13;s13;s2s5s15;s15;s16;s18s19;s5;s5;s21;s21;;s23s25;s24s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s18;s19;s20;s22;s22;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2201322 0.1031150 0.0807062 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= 317 317 318 318 319 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 20920 LenP2D= 62661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.53D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 319 319 320 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1206.31392131003 -1206.05026648946 0.263654820566 -1206.63243715114 -0.582170661678 -1206.61373376953 0.018703381609 -1206.81116053026 -0.197426760731 -1206.90548746759 -0.094326937322 -1206.90765665853 -0.002169190941 -1206.90959090629 -0.001934247762 -1206.90979880583 -0.000207899545 -1206.90981385608 -0.000015050243 -1206.90991676685 -0.000102910772 -1206.90993025467 -0.000013487827 -1206.90992139484 0.000008859833 -1206.90993143429 -0.000010039451 -1206.90993186189 -0.000000427594 -1206.90993186690 -0.000000005008 -1206.90993186730 -0.000000000405 -1206.90993186755 -0.000000000249 -1206.90993186751 0.000000000040 -1206.90993187 19 1.202677754267e+03 -8.147322296065e+03 3.069330102512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 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. -9.81145046e-01 2.34629642e+00 4.72438427e-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 54 55 56 57 8 8 7 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 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 1 -0.012862854 -0.029313513 0.030159666 0.002410418 -0.038459855 -0.029403171 -0.002171954 -0.006226845 0.002732070 -0.000674306 -0.011793646 -0.005626894 0.021085280 -0.006242714 0.003662120 0.009290171 -0.011446423 0.005974822 -0.000295039 -0.013209239 -0.001200582 0.002652914 -0.000607041 0.000879624 0.000918777 -0.001210817 -0.003137577 0.003636382 -0.001843466 -0.000040098 0.003666670 -0.011212988 0.000656284 -0.005357636 0.033505721 -0.017680991 0.000665378 -0.046226747 0.029305888 0.007230426 -0.003200469 -0.002669207 -0.015661239 0.034732599 -0.010808319 0.018357752 0.023139076 0.005767354 -0.025688456 0.007851397 0.017605320 -0.000144350 0.011224048 -0.010132706 0.011461276 0.010624849 0.006343095 0.000603545 0.009896792 -0.007968943 0.032978547 0.058130380 -0.012963921 -0.001107152 -0.006963508 0.000409086 0.011640673 -0.037721982 0.007212095 -0.034860966 -0.001940448 -0.002007068 -0.011053815 -0.012131027 0.002526455 0.010509283 -0.000798311 0.000387365 -0.007298814 0.005636894 0.000377966 -0.004817652 -0.006145219 0.004007689 -0.009880678 -0.001112840 0.000469625 0.006785540 0.015958364 -0.002350943 0.006190602 0.014974535 -0.003416839 -0.006958012 0.000089433 -0.002989692 0.003327618 0.002809416 0.006910833 -0.004274668 -0.004723336 0.000951062 -0.003946940 -0.005030912 0.000920179 0.002403904 0.001145547 -0.007608489 0.003832168 0.007496961 -0.001065015 0.006334918 -0.004202166 -0.000084659 -0.001632260 0.016904143 -0.001899195 -0.004234559 0.000707574 -0.007169498 0.000592421 -0.006083383 0.000300331 -0.000138503 0.004003026 0.010008887 -0.005629943 0.003149765 -0.001043707 0.001865980 -0.004855021 0.004287013 -0.004204864 -0.000211695 -0.004579355 0.004530132 0.004541061 0.001739470 0.000654742 0.005502984 -0.003172972 -0.007111685 0.007342676 -0.002298060 -0.005404542 -0.000478248 0.003246099 0.007580197 0.002255924 -0.000494135 0.005608290 0.003949960 -0.001301485 0.000868384 0.006839279 -0.001297001 0.001408781 -0.005616984 0.001367860 -0.006344091 -0.001418919 0.000454636 0.002390485 -0.005817733 0.001125676 -0.003222626 -0.006104534 -0.005570461 -0.006504052 -0.000062373 0.000192414 0.058130380 0.012029591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.95044468544 -1206.95047228613 -0.000027600690 -1206.95047175530 0.000000530832 -1206.95047242293 -0.000000667631 -1206.95047244096 -0.000000018023 -1206.95047245270 -0.000000011742 -1206.95047245324 -0.000000000544 -1206.95047245334 -0.000000000102 -1206.95047245332 0.000000000018 -1206.95047245 9 1.200805160721e+03 -7.989577628949e+03 2.991677312354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 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 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22.608083 22.613258 22.617497 22.652685 22.656583 22.676031 22.684563 22.692325 22.693089 22.710823 22.775500 22.784703 31.525950 31.580917 31.586428 41.567148 41.579012 29.116883 29.117348 22.045962 22.045467 22.048632 15.955999 15.957736 15.955172 15.956950 15.956983 15.952312 15.954382 15.955619 15.955858 15.954233 15.957067 15.956441 15.954453 15.955303 15.954896 15.954334 15.954515 15.958439 15.956099 15.958061 15.958615 15.957678 15.957727 2.416021 2.420009 2.093014 2.030163 1.731837 1.591668 1.520827 1.597698 1.395997 1.612735 1.683685 1.582955 1.462241 1.526056 1.573679 1.561300 1.576280 1.611317 1.550123 1.492179 1.507119 1.405931 1.508443 1.357323 1.434587 1.370289 1.252819 1.424639 1.401318 1.244089 1.337282 1.202056 1.323767 1.370330 1.317822 1.249786 1.188261 1.312389 1.172430 1.126004 1.113738 1.238043 0.950566 1.138300 1.337900 1.703150 1.386315 1.320284 1.326827 1.177309 1.427951 1.326757 1.289031 1.445551 1.358605 1.528050 1.430653 1.428262 1.491936 1.350534 1.512132 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2.381531 1.802913 1.925920 2.539086 2.191629 1.946405 2.029894 2.167890 2.180400 2.039371 2.160260 2.181680 2.441704 2.043400 2.081485 2.043515 2.497026 2.329984 2.296372 1.958415 1.883870 2.333007 2.065240 2.191228 2.072085 3.107004 2.054912 2.288237 2.389810 3.098336 2.425762 2.234833 2.101452 2.061505 2.190680 2.569781 2.289506 2.241146 2.133332 2.421982 2.299770 2.424697 2.291933 2.405140 2.277756 2.535425 2.560296 2.893623 2.871845 2.722920 2.803941 2.768568 3.013516 2.879996 2.929577 2.854715 2.803552 2.869830 2.787178 2.819142 2.887640 2.908493 2.887115 2.880076 2.960285 3.001702 2.864310 2.945583 2.840664 2.908061 2.940790 2.914951 2.678737 2.614071 2.778643 2.734180 2.668178 2.691814 2.680762 2.796856 2.612581 2.604061 2.826487 2.651938 2.707031 2.703015 2.736330 2.678082 2.806492 2.731318 2.716315 2.756245 2.849711 2.720472 2.848719 2.644949 2.893139 2.874324 2.858722 2.813864 2.767223 2.890573 2.915144 2.923785 3.003794 4.131993 4.331923 4.098787 5.142960 5.217374 57.408268 57.408173 57.406074 57.406123 57.408297 57.398778 57.409144 57.398800 57.401240 57.407100 57.397856 57.412437 57.399577 57.395477 57.396314 57.385084 57.400564 57.391833 57.386649 57.377198 57.397839 57.386152 57.382703 80.070164 80.071248 80.072043 105.844630 105.843433 1.200805160721D+03 PT31406.600S Tue May 9 06:59:43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13246 0.85920 0.97081 0.85076 1.13731 1.08290 1.18106 0.39563 0.24578 0.36165 1.13248 0.85916 0.97278 0.86416 1.27795 1.10190 1.01200 0.39838 0.29302 0.28239 1.15937 0.83081 0.83190 0.77054 0.92762 1.18503 0.91115 0.05935 0.33736 0.01701 1.15916 0.83100 0.80466 0.79854 1.09971 0.96239 1.02431 0.30462 0.09011 0.20092 1.15918 0.83101 0.81316 0.75052 0.98756 0.95023 1.13957 0.13067 0.10611 0.37800 1.17426 0.81417 0.73023 0.62510 0.87903 0.90355 0.87849 0.07726 0.15050 0.13520 1.17429 0.81417 0.73250 0.61125 0.89455 0.92169 0.83738 0.11767 0.17763 0.10607 1.17424 0.81420 0.72466 0.61036 0.88351 0.90903 0.88851 0.09874 0.18193 0.13439 1.17425 0.81420 0.72488 0.60947 0.87863 0.90420 0.89790 0.07841 0.17705 0.14409 1.17425 0.81426 0.72556 0.59324 0.89196 0.91883 0.86786 0.16225 0.20525 0.05841 1.17422 0.81402 0.73458 0.64043 0.86278 0.90757 0.91856 0.07852 0.16282 0.15425 1.17453 0.81393 0.78721 0.28103 0.79321 0.83146 0.86293 0.17721 0.05345 0.14433 1.17430 0.81371 0.75972 0.38471 0.90341 0.83590 0.87451 0.09627 -0.04670 -0.04412 1.17422 0.81428 0.73390 0.71339 0.89273 0.98463 0.82561 0.16868 0.23092 0.12291 1.17421 0.81368 0.75912 0.36058 0.88196 0.91096 0.87957 0.05176 -0.02156 -0.07877 1.17432 0.81390 0.75399 0.52475 0.86571 0.90414 0.88094 0.18240 0.05212 0.21698 1.17443 0.81384 0.78609 0.29907 0.86768 0.84722 0.81013 0.11664 0.14892 0.12101 1.17434 0.81396 0.75330 0.53701 0.86657 0.89535 0.87707 0.17214 0.04398 0.21771 1.17438 0.81409 0.75594 0.52896 0.86255 0.90453 0.85956 0.17328 0.09342 0.06485 1.17437 0.81411 0.75458 0.52487 0.84793 0.91654 0.86394 0.08592 0.16412 0.11399 1.17433 0.81397 0.76748 0.25811 0.92084 0.85646 0.83610 -0.20635 -0.12061 0.18620 1.17421 0.81434 0.73403 0.71803 0.94515 0.82121 0.94303 0.20701 0.11633 0.20794 1.17428 0.81393 0.75542 0.51151 0.96684 0.92237 0.77296 0.16474 0.01229 0.20918 1.17427 0.81402 0.74897 0.52074 0.92971 0.94749 0.79146 0.04992 0.15419 0.25422 1.17435 0.81401 0.75966 0.34810 0.92455 0.91493 0.76804 -0.22090 -0.15928 0.19655 1.17435 0.81397 0.75085 0.56461 0.92622 0.94208 0.76637 0.05209 0.21420 0.24581 1.17435 0.81400 0.75030 0.54700 0.94180 0.92085 0.77276 0.21220 0.05161 0.24368 1.17415 0.81429 0.72540 0.71560 0.92172 0.90337 0.93101 0.21602 0.17882 0.23418 0.52009 0.23568 0.52071 0.32156 0.52075 0.31231 0.52053 0.25797 0.51941 0.29406 0.51549 0.26396 0.51613 0.27000 0.51913 0.28985 0.51908 0.29192 0.52074 0.26435 0.52109 0.26303 0.51089 0.19735 0.50886 0.21844 0.51711 0.24954 0.51772 0.24314 0.51657 0.20968 0.51923 0.22217 0.51970 0.23921 0.51954 0.24086 0.51646 0.24539 0.51424 0.24077 0.51433 0.21939 0.51656 0.20124 0.52105 0.22803 0.51958 0.22988 0.52099 0.23966 0.51395 0.25888 0.51198 0.24925 0.51445 0.26402 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 54 55 56 57 O O N 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 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 H -0.217565 -0.194224 -0.030154 -0.275418 -0.246006 -0.367782 -0.387192 -0.419571 -0.403079 -0.411882 -0.447770 0.080709 0.248288 -0.661266 0.268482 -0.369250 0.014978 -0.351443 -0.231564 -0.260365 0.513467 -0.681268 -0.303526 -0.384980 0.479986 -0.450554 -0.428539 -0.814560 0.244227 0.157729 0.166939 0.221494 0.186531 0.220552 0.213878 0.191018 0.188999 0.214911 0.215888 0.291754 0.272702 0.233351 0.239146 0.273748 0.258594 0.241089 0.239598 0.238142 0.244989 0.266280 0.282195 0.250928 0.250538 0.239351 0.227174 0.238771 0.221530 0.00000 -10.01399 -9.98854 -9.96390 -9.95155 -9.94515 -9.93789 -9.92821 -9.92698 -9.92664 -9.92566 -9.92140 -9.91574 -9.91124 -9.90948 -9.90678 -9.90265 -9.90230 -9.89873 -9.89272 -9.89157 -9.87451 -9.87322 -9.87042 -0.95907 -0.93719 -0.87502 -0.85841 -0.82359 -0.79050 -0.77711 -0.71520 -0.70462 -0.69694 -0.69311 -0.68002 -0.65881 -0.65758 -0.65660 -0.63195 -0.60855 -0.58679 -0.57495 -0.55628 -0.54796 -0.54176 -0.53677 -0.51644 -0.50094 -0.47709 -0.47028 -0.46308 -0.44862 -0.44614 -0.42804 -0.42474 -0.41902 -0.41788 -0.40958 -0.40452 -0.40117 -0.39989 -0.39759 -0.38515 -0.38010 -0.37493 -0.37294 -0.37084 -0.36904 -0.36136 -0.35502 -0.35416 -0.34531 -0.34224 -0.34086 -0.33758 -0.33493 -0.33180 -0.32998 -0.32150 -0.31660 -0.31318 -0.30855 -0.30049 -0.29081 -0.28195 -0.26366 -0.25640 -0.25302 -0.25127 -0.24973 -0.24726 -0.22816 -0.20970 -0.20269 -0.19600 -0.19024 -0.14346 -0.06757 -0.06151 -0.05217 -0.03798 -0.01452 -0.01005 0.06091 0.06544 0.06647 0.07657 0.08799 0.09303 0.09522 0.09841 0.10165 0.10715 0.11578 0.11736 0.11907 0.12199 0.12369 0.12782 0.13106 0.13417 0.13798 0.14228 0.14743 0.15236 0.15415 0.15679 0.15857 0.16017 0.16438 0.17096 0.17219 0.17635 0.17914 0.18183 0.18381 0.18654 0.19363 0.19496 0.19754 0.20251 0.20430 0.20825 0.21833 0.21866 0.22081 0.22556 0.22786 0.23152 0.23499 0.24460 0.24730 0.25091 0.25426 0.25580 0.25816 0.26440 0.26505 0.26883 0.27802 0.28314 0.29264 0.29416 0.29764 0.30304 0.30572 0.30929 0.31433 0.32327 0.32517 0.33328 0.33800 0.34084 0.34498 0.34999 0.35434 0.35636 0.36233 0.36411 0.36866 0.37175 0.37347 0.37707 0.37911 0.38311 0.38786 0.38887 0.39039 0.39869 0.40266 0.40604 0.41243 0.41463 0.42114 0.42558 0.42952 0.43774 0.44155 0.44450 0.45134 0.45620 0.46496 0.46667 0.47312 0.47627 0.48261 0.48669 0.49545 0.49775 0.50314 0.51051 0.51258 0.51725 0.52740 0.52940 0.54127 0.54996 0.56564 0.57903 0.58278 0.60245 0.61153 0.62016 0.62756 0.62925 0.64009 0.64264 0.65287 0.66531 0.66819 0.68007 0.68824 0.70435 0.72741 0.73512 0.75131 0.76430 0.76713 0.80627 0.81056 0.83826 0.84833 0.86119 0.87084 0.87473 0.88488 0.88965 0.89365 0.89913 0.90741 0.91883 0.92177 0.93967 0.94663 0.95301 0.96969 0.97298 0.97333 0.98106 0.99396 0.99755 1.00931 1.01465 1.02825 1.03146 1.04522 1.05015 1.05788 1.06775 1.08387 1.09545 1.10401 1.11055 1.11660 1.11905 1.12609 1.13761 1.15038 1.15503 1.16503 1.17692 1.18268 1.18980 1.20216 1.20753 1.22058 1.23665 1.24250 1.24906 1.25692 1.27995 1.30021 1.31186 1.34618 1.36416 1.37372 1.43821 1.46952 1.47228 1.50014 1.53406 1.57045 1.61093 1.70783 1.75528 22.28906 22.33515 22.46440 22.51685 22.52555 22.53841 22.54851 22.56314 22.57137 22.57834 22.59339 22.60808 22.61326 22.61750 22.65269 22.65658 22.67603 22.68456 22.69233 22.69309 22.71082 22.77550 22.78470 31.52595 31.58092 31.58643 41.56715 41.57901 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74547 -18.72162 -14.05722 -14.02902 -13.96878 -10.01399 -9.98854 -9.96390 -9.95155 -9.94515 -9.93789 -9.92821 -9.92698 -9.92664 -9.92566 -9.92140 -9.91574 -9.91124 -9.90948 -9.90678 -9.90265 -9.90230 -9.89873 -9.89272 -9.89157 -9.87451 -9.87322 -9.87042 -0.95907 -0.93719 -0.87502 -0.85841 -0.82359 -0.79050 -0.77711 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13251 0.85919 0.97178 0.86408 1.15601 1.09371 1.13011 0.41672 0.31561 0.32093 1.13253 0.85915 0.97239 0.87815 1.22879 1.11501 1.02910 0.39823 0.28616 0.35101 1.15937 0.83087 0.82827 0.76663 0.97647 1.11257 0.92905 0.11227 0.28588 0.05637 1.15914 0.83103 0.80465 0.79289 1.08782 1.01333 0.98775 0.28745 0.17030 0.14752 1.15921 0.83101 0.81932 0.73599 0.97912 0.97972 1.11424 0.08962 0.14299 0.36697 1.17433 0.81420 0.73038 0.63498 0.83075 0.89365 0.90648 0.07080 0.14005 0.17070 1.17435 0.81420 0.73110 0.62753 0.92646 0.89896 0.79833 0.18579 0.12682 0.08766 1.17429 0.81423 0.72422 0.62383 0.90289 0.88414 0.87274 0.15074 0.13910 0.11700 1.17429 0.81422 0.72413 0.62403 0.87527 0.88029 0.90271 0.09105 0.14378 0.16026 1.17431 0.81428 0.72427 0.61205 0.87678 0.91446 0.86085 0.14290 0.20630 0.07068 1.17425 0.81404 0.72683 0.68329 0.89520 0.86621 0.90386 0.12769 0.11357 0.14895 1.17462 0.81399 0.79139 0.26507 0.78115 0.79350 0.87967 0.13848 0.08373 0.10818 1.17438 0.81383 0.75553 0.42570 0.87621 0.84914 0.84041 0.06091 -0.02633 0.00187 1.17424 0.81432 0.73032 0.72941 0.89774 0.97488 0.81528 0.17319 0.21995 0.13421 1.17434 0.81374 0.75188 0.45778 0.86069 0.88120 0.86394 0.04868 -0.02504 -0.01296 1.17440 0.81397 0.75414 0.54415 0.85993 0.88443 0.86608 0.20796 0.05199 0.18301 1.17450 0.81390 0.78295 0.30912 0.84359 0.87962 0.76946 0.09302 0.09192 0.15335 1.17438 0.81401 0.75311 0.54977 0.86898 0.88278 0.86308 0.19380 0.03490 0.19073 1.17442 0.81414 0.75563 0.54287 0.85616 0.90375 0.84454 0.13825 0.12834 0.06834 1.17441 0.81414 0.75508 0.53760 0.84489 0.90141 0.85810 0.08179 0.13536 0.14472 1.17438 0.81411 0.76048 0.33508 0.88676 0.85975 0.82542 -0.16135 -0.13670 0.19921 1.17424 0.81434 0.73342 0.72492 0.94060 0.83651 0.91369 0.20698 0.12620 0.19607 1.17437 0.81403 0.75531 0.54134 0.96422 0.89751 0.75551 0.17110 0.01246 0.22759 1.17435 0.81406 0.74961 0.54046 0.90594 0.93857 0.78193 0.04536 0.14726 0.25499 1.17442 0.81405 0.75846 0.38897 0.90690 0.90575 0.75842 -0.20655 -0.15515 0.20049 1.17439 0.81402 0.75028 0.56943 0.91045 0.93664 0.76610 0.01370 0.18815 0.24398 1.17439 0.81404 0.75061 0.55608 0.92941 0.91131 0.77116 0.20787 0.06668 0.25113 1.17419 0.81432 0.72325 0.73086 0.90653 0.89995 0.92495 0.21402 0.19031 0.22994 0.51440 0.23580 0.51034 0.33764 0.51052 0.33132 0.51656 0.26182 0.51425 0.30042 0.51152 0.27430 0.51193 0.28037 0.51419 0.30008 0.51328 0.30344 0.51588 0.27468 0.50736 0.28785 0.50328 0.19163 0.50175 0.21478 0.51216 0.26208 0.51377 0.24980 0.51269 0.22632 0.51469 0.23674 0.51480 0.25034 0.51502 0.25034 0.51190 0.25518 0.51018 0.23732 0.51081 0.22431 0.50975 0.20201 0.51783 0.24882 0.51537 0.25082 0.51666 0.25350 0.50813 0.26159 0.50717 0.25791 0.51138 0.26646 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 54 55 56 57 O O N 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 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 H -0.260654 -0.250525 -0.057752 -0.281898 -0.218183 -0.366327 -0.371195 -0.403181 -0.390041 -0.396883 -0.453884 0.170212 0.228364 -0.663540 0.185757 -0.340050 0.088566 -0.325544 -0.226428 -0.247513 0.442864 -0.666972 -0.313432 -0.352539 0.454220 -0.367142 -0.432688 -0.808328 0.249800 0.152023 0.158159 0.221611 0.185323 0.214180 0.207698 0.185733 0.183276 0.209442 0.204785 0.305083 0.283464 0.225754 0.236425 0.260988 0.248564 0.234860 0.234645 0.232920 0.252501 0.264887 0.288233 0.233347 0.233814 0.229839 0.230282 0.234920 0.222163 0.00000 -1.44076882e+00 2.16392880e+00 -2.06232635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6621 5.5002 -0.5242 6.6285 -147.5252 -147.5013 -171.9325 6.6086 -3.6756 5.1696 8.1278 8.1517 -16.2795 6.6086 -3.6756 5.1696 -132.5442 34.3646 -32.6430 -39.2465 0.4581 -29.0181 -17.8615 27.0398 -34.5538 12.3391 -11549.6260 -4703.4953 -1522.2796 74.6810 -150.9255 176.5479 -311.7100 -317.0546 -204.6698 -2663.2749 -2371.0484 -1083.7243 -4.4931 -48.7344 -20.7998 0 -1206.9504725 5.627E-9 6.479E-6 6.0427964,6.0605953,-12.1033918,4.9133326,-2.7327314,3.8434387 C01 [X(C23H29N3O2)] -1.4407688 2.1639288 -0.2062326 @ -0.000004160 0.000011717 0.000000635 0.000011104 -0.000001085 -0.000012885 -0.000021205 0.000005507 -0.000007225 -0.000004930 0.000005675 -0.000004742 0.000009896 -0.000020014 -0.000011182 0.000016657 0.000008059 0.000012862 0.000003762 0.000005699 0.000003922 0.000000130 0.000005340 -0.000006120 -0.000000398 0.000002372 -0.000005077 0.000002646 -0.000000377 0.000004564 0.000011369 -0.000014002 0.000008497 0.000015627 -0.000010514 -0.000004759 0.000005792 -0.000010063 0.000012322 -0.000008092 -0.000000720 0.000000109 -0.000007022 0.000010041 -0.000018420 -0.000010525 -0.000004859 -0.000004803 -0.000020804 0.000004528 0.000028729 -0.000008376 -0.000009527 0.000013890 -0.000007250 0.000006817 -0.000006205 0.000008654 0.000006705 0.000004146 -0.000000021 0.000001658 0.000004106 -0.000003607 0.000014557 -0.000002138 -0.000000421 -0.000007655 0.000001690 0.000001307 -0.000005765 0.000001342 0.000005179 -0.000005613 -0.000001163 -0.000000089 0.000002722 0.000002946 0.000001007 -0.000005890 0.000003057 0.000003030 -0.000003353 -0.000000556 -0.000001139 0.000002095 -0.000004424 -0.000003178 0.000000009 -0.000002828 -0.000000115 0.000003814 -0.000000209 -0.000000469 0.000002334 -0.000000237 0.000001010 0.000003595 0.000000208 0.000001708 0.000003212 -0.000000046 0.000002158 0.000002463 0.000001138 0.000000504 0.000003267 0.000000564 0.000000327 0.000005424 -0.000000424 0.000003144 0.000004708 -0.000000924 0.000000943 0.000007404 -0.000000815 -0.000007579 -0.000001087 -0.000003322 0.000002743 -0.000001590 -0.000002198 0.000000173 0.000001732 0.000002524 -0.000000453 0.000003547 -0.000003394 -0.000002071 0.000000032 0.000000905 -0.000002037 0.000002176 -0.000000698 -0.000002998 0.000000241 0.000001089 -0.000005432 -0.000001465 -0.000001615 0.000001320 -0.000004025 -0.000001253 0.000000762 -0.000002256 -0.000001940 0.000004898 -0.000003503 0.000004653 0.000000137 -0.000001492 -0.000002440 -0.000001538 -0.000005307 -0.000002410 0.000002311 -0.000002995 -0.000000562 0.000000340 -0.000003419 -0.000001824 0.000003877 -0.000004643 0.000002011 0.000000635 -0.000003246 0.000000657 0.000000760 -0.000002986 0.000000277 350.26499999999976 AuxInfo=1/0/N:28,22,14,10,20,19,8,9,18,16,26,27,23,24,6,7,11,25,21,15,13,12,17,5,4,3,1,2/E:(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:57O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4;s4;s13;s13;s2s5s15;s15;s16;s18s19;s5;s5;s21;s21;;s23s25;s24s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s18;s19;s20;s22;s22;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041548 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H29N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26499999999976 0 1 AuxInfo=1/0/N:28,22,14,10,20,19,8,9,18,16,26,27,23,24,6,7,11,25,21,15,13,12,17,5,4,3,1,2/E:(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:57O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4;s4;s13;s13;s2s5s15;s15;s16;s18s19;s5;s5;s21;s21;;s23s25;s24s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s18;s19;s20;s22;s22;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5376.inp" -scrdir="/scratch/" chk=000041548-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 000041548 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 16 16 14 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 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 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 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 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 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| 0.000397 0.000077 0.088684 0.022862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.180835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2590.1446500378 338 788 338 102 102 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 57 57 57 1.00e+00 60 F C23H29N3O2 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 0 0 0 0 350.26499999999976 AuxInfo=1/0/N:28,22,14,10,20,19,8,9,18,16,26,27,23,24,6,7,11,25,21,15,13,12,17,5,4,3,1,2/E:(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:57O1O1NNNCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s8s9;s3;s1s4s11;s4;s4;s13;s13;s2s5s15;s15;s16;s18s19;s5;s5;s21;s21;;s23s25;s24s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s18;s19;s20;s22;s22;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2201322 0.1031150 0.0807062 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= 25651 NPrTT= 129961 LenC2= 20920 LenP2D= 62661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.53D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 321 322 322 322 322 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1206.37694070160 -1206.45506032497 -0.078119623367 -1206.49151796758 -0.036457642613 -1205.31931998349 1.172197984090 -1206.86565656420 -1.546336580713 -1206.86844171173 -0.002785147523 -1206.93841431995 -0.069972608226 -1206.94815632242 -0.009742002466 -1206.94981612057 -0.001659798148 -1206.95002170554 -0.000205584973 -1206.95002677810 -0.000005072556 -1206.95045188462 -0.000425106526 -1206.95045228575 -0.000000401124 -1206.95045136666 0.000000919086 -1206.95045441156 -0.000003044902 -1206.95045464174 -0.000000230178 -1206.95045464824 -0.000000006497 -1206.95045464924 -0.000000001008 -1206.95045464961 -0.000000000365 -1206.95045464964 -0.000000000036 -1206.95045465 20 1.200805207496e+03 -7.989578308834e+03 2.991677996650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003618. IVT= 366692 IEndB= 366692 NGot= 4160749568 MDV= 2519224891 LenX= 2519224891 LenY= 2519110206 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= 57291 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660653680. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 5.40D+02 1.00D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.83D+02 2.60D+00. 171 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 4.77D-01 4.18D-02. 171 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.54D-04 9.86D-04. 100 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.31D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.86D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 1.10D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-14 Solved reduced A of dimension 793 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.813 20.140 311.689 8.883 -19.951 203.197 536.949 17.571 565.006 31.881 -57.961 370.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6750.400S Tue May 9 07:13:54 2017 -18.74546 -18.72160 -14.05722 -14.02898 -13.96876 -10.01398 -9.98851 -9.96391 -9.95154 -9.94514 -9.93790 -9.92822 -9.92698 -9.92664 -9.92567 -9.92140 -9.91573 -9.91123 -9.90946 -9.90677 -9.90265 -9.90230 -9.89873 -9.89272 -9.89157 -9.87452 -9.87322 -9.87043 -0.95907 -0.93718 -0.87502 -0.85840 -0.82359 -0.79052 -0.77711 -0.71519 -0.70462 -0.69694 -0.69310 -0.68001 -0.65881 -0.65757 -0.65659 -0.63195 -0.60855 -0.58679 -0.57494 -0.55628 -0.54797 -0.54176 -0.53677 -0.51645 -0.50094 -0.47710 -0.47028 -0.46308 -0.44862 -0.44613 -0.42803 -0.42474 -0.41902 -0.41788 -0.40959 -0.40452 -0.40117 -0.39988 -0.39758 -0.38515 -0.38010 -0.37492 -0.37293 -0.37084 -0.36904 -0.36135 -0.35501 -0.35416 -0.34531 -0.34224 -0.34085 -0.33758 -0.33493 -0.33179 -0.32998 -0.32149 -0.31659 -0.31318 -0.30854 -0.30048 -0.29081 -0.28195 -0.26366 -0.25639 -0.25302 -0.25127 -0.24972 -0.24726 -0.22816 -0.20969 -0.20267 -0.19600 -0.19022 -0.14344 -0.06757 -0.06150 -0.05217 -0.03797 -0.01452 -0.01004 0.06091 0.06545 0.06650 0.07654 0.08798 0.09304 0.09523 0.09842 0.10165 0.10715 0.11578 0.11735 0.11908 0.12199 0.12369 0.12781 0.13106 0.13418 0.13799 0.14228 0.14743 0.15236 0.15416 0.15678 0.15858 0.16018 0.16439 0.17098 0.17219 0.17640 0.17915 0.18184 0.18381 0.18654 0.19363 0.19496 0.19754 0.20251 0.20430 0.20826 0.21834 0.21867 0.22083 0.22556 0.22787 0.23152 0.23499 0.24464 0.24732 0.25091 0.25426 0.25581 0.25816 0.26440 0.26504 0.26884 0.27804 0.28316 0.29267 0.29417 0.29766 0.30305 0.30575 0.30931 0.31434 0.32329 0.32519 0.33329 0.33805 0.34084 0.34495 0.35003 0.35435 0.35637 0.36233 0.36411 0.36866 0.37174 0.37345 0.37708 0.37911 0.38314 0.38785 0.38890 0.39040 0.39872 0.40269 0.40605 0.41245 0.41464 0.42113 0.42559 0.42954 0.43774 0.44156 0.44450 0.45134 0.45621 0.46499 0.46672 0.47311 0.47626 0.48259 0.48669 0.49545 0.49779 0.50315 0.51060 0.51262 0.51726 0.52748 0.52944 0.54128 0.54998 0.56563 0.57904 0.58279 0.60244 0.61151 0.62016 0.62758 0.62926 0.64010 0.64264 0.65286 0.66525 0.66820 0.68007 0.68825 0.70436 0.72746 0.73514 0.75134 0.76431 0.76715 0.80632 0.81056 0.83829 0.84833 0.86118 0.87085 0.87472 0.88490 0.88966 0.89366 0.89915 0.90742 0.91884 0.92181 0.93967 0.94662 0.95302 0.96971 0.97298 0.97332 0.98108 0.99396 0.99756 1.00931 1.01467 1.02827 1.03147 1.04519 1.05017 1.05789 1.06775 1.08387 1.09543 1.10403 1.11055 1.11663 1.11906 1.12609 1.13764 1.15038 1.15504 1.16504 1.17692 1.18267 1.18980 1.20217 1.20752 1.22059 1.23666 1.24251 1.24907 1.25692 1.27995 1.30022 1.31186 1.34619 1.36416 1.37372 1.43822 1.46953 1.47229 1.50014 1.53411 1.57047 1.61096 1.70783 1.75530 22.28906 22.33515 22.46442 22.51685 22.52555 22.53841 22.54852 22.56314 22.57137 22.57834 22.59339 22.60808 22.61326 22.61750 22.65268 22.65659 22.67603 22.68456 22.69233 22.69308 22.71082 22.77549 22.78471 31.52595 31.58095 31.58645 41.56716 41.57903 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 54 55 56 57 O O N 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 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 H -0.260846 -0.250613 -0.057830 -0.281873 -0.218438 -0.366240 -0.371196 -0.403243 -0.389972 -0.396953 -0.453692 0.170587 0.228251 -0.663661 0.185774 -0.340072 0.088977 -0.325630 -0.226344 -0.247551 0.443004 -0.666936 -0.313546 -0.352611 0.454315 -0.367134 -0.432699 -0.808310 0.249757 0.152048 0.158138 0.221577 0.185333 0.214194 0.207701 0.185720 0.183316 0.209454 0.204701 0.305041 0.283444 0.225791 0.236447 0.260980 0.248542 0.234864 0.234663 0.232897 0.252466 0.264910 0.288205 0.233331 0.233784 0.229848 0.230267 0.234906 0.222158 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 O O N 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 -0.260846 -0.250613 -0.057830 -0.281873 -0.218438 0.035566 0.008519 -0.003716 0.003449 -0.004183 0.056050 0.170587 0.228251 0.082021 0.185774 -0.079092 0.088977 -0.077087 0.008519 -0.012888 0.443004 0.083336 -0.025341 -0.119280 0.454315 -0.133350 -0.202851 -0.120979 0.00000 -1.42696341e+00 2.14328568e+00 -4.12743159e-01 3.30813317e+02 2.01404556e+01 3.11688742e+02 8.88271611e+00 -1.99506940e+01 2.03197494e+02 -6.1135 -0.0003 0.0003 0.0006 3.6034 4.3928 14.3703 18.7688 24.4026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1376 18.5130 24.2749 38.1896 39.9246 44.6131 46.9519 62.1787 64.4461 79.4043 98.2382 100.9538 137.1477 153.2183 159.4186 173.5179 179.5250 198.5728 200.9054 216.7530 234.8477 242.7511 289.0299 293.0113 296.0450 326.3432 337.2042 347.6171 370.9304 378.6237 380.6007 401.1820 406.7342 432.8976 442.6568 451.2440 462.6165 485.8724 520.7795 549.5974 562.1821 574.3377 585.0732 626.2427 637.3368 646.0144 668.1906 702.8806 717.4964 741.9948 765.8111 775.9023 777.6944 783.3297 806.5037 816.0179 824.9331 835.1540 855.3149 856.6479 887.8981 898.2886 920.7190 941.9608 958.2595 960.2876 968.9129 983.2630 986.0305 994.2791 996.8291 1009.1062 1015.9417 1026.8876 1044.2051 1047.2439 1054.4887 1080.8511 1092.9328 1097.1362 1115.3659 1118.9261 1121.9971 1122.2601 1129.1028 1133.3756 1152.3411 1172.2370 1172.9591 1183.8208 1199.9164 1210.1884 1227.3307 1241.4996 1249.9069 1258.1459 1265.8038 1266.6243 1283.1064 1301.2053 1311.9710 1314.7087 1332.0472 1340.1826 1344.5103 1347.6472 1350.8324 1359.7876 1373.4796 1375.3347 1390.9825 1397.5478 1409.7021 1413.9008 1432.4042 1441.4873 1449.0417 1451.8650 1460.5960 1462.4595 1466.7709 1468.4596 1469.7793 1475.2650 1475.8673 1477.7294 1480.9313 1488.1278 1494.6812 1507.5842 1555.1779 1574.5754 1584.8128 1598.5174 1612.5158 1625.2929 2794.0686 2802.8213 2821.1749 2961.7377 2968.9391 2975.6333 2981.5523 2984.2374 2987.7097 3004.4988 3021.7767 3029.4782 3045.8005 3048.9707 3053.9539 3054.5031 3064.1559 3071.6592 3083.4121 3102.0214 3123.5706 3125.1990 3126.9301 3128.9362 3135.3448 3149.2699 3156.8234 3167.2754 3201.9670 5.5527 3.9457 3.6628 3.5208 1.0453 4.0594 4.1992 4.1949 3.8160 5.9402 3.4677 3.8578 3.4056 2.1910 1.5349 2.7617 2.1718 3.0370 2.0212 2.8494 4.3131 1.9222 2.6891 3.4596 2.5532 3.9308 4.3100 3.4297 4.0739 3.6199 1.8169 5.5102 2.9419 4.7703 4.8936 2.9209 2.7086 4.2668 2.9040 2.6745 3.4210 3.8321 2.4426 6.1604 6.7350 5.6286 4.6197 7.3769 3.1632 4.3927 4.1785 1.9569 2.2006 4.4359 1.4854 2.1419 2.0366 1.4538 1.5708 2.3629 1.4578 2.8740 2.6772 1.3247 1.2886 1.3933 1.3629 2.1018 1.4550 1.3528 2.7286 3.1754 3.2125 3.6469 2.0852 1.5522 2.0578 1.3899 2.0474 1.9736 1.3956 1.8310 1.4585 1.9280 2.2283 1.3807 1.2917 1.0975 2.2778 2.4040 1.1387 1.5654 2.6167 3.2017 2.1038 1.6158 1.3532 1.4688 1.5503 1.4718 2.2591 1.3810 1.3345 1.4206 3.4686 1.7139 1.5422 10.1869 1.5084 4.9611 1.4606 1.2530 1.2340 3.0944 1.9645 1.2624 1.0937 1.1056 1.0861 1.0911 1.1335 1.1040 1.0482 1.3109 1.2085 1.1992 1.3117 1.0629 1.0925 2.5902 9.1169 6.9644 6.5398 6.8267 7.3747 6.3505 1.0712 1.0702 1.0686 1.0622 1.0340 1.0374 1.0404 1.0615 1.0615 1.0856 1.0884 1.0950 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