Gaussian 09 GINC-KIMIK2024 CBGUSER 000149314 EM64L-G09RevD.01 30-Jul-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 322.25159999999977 0 1 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21159.inp" -scrdir="/scratch/" chk=000149314.chk nprocshared=4 mem=7GB #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 000149314 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 6 44 7 45 4 5 27 6 7 9 8 28 29 30 31 32 33 13 15 34 35 36 11 12 16 13 17 14 18 37 19 22 16 38 39 19 41 20 40 42 21 23 22 24 43 25 46 26 47 26 48 49 1.4227 0.9721 1.4224 0.9724 1.4538 1.4643 1.0204 1.5421 1.5409 1.5364 1.4906 1.0939 1.0936 1.0938 1.0969 1.0965 1.0922 1.3912 1.386 1.0965 1.0958 1.0965 1.4194 1.4409 1.4178 1.4055 1.3965 1.4165 1.4185 1.0895 1.3975 1.4059 1.3976 1.087 1.087 1.3908 1.0884 1.4081 1.0887 1.0885 1.4065 1.4057 1.4013 1.4055 1.0907 1.3951 1.0882 1.3946 1.0881 1.3909 1.086 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 5 3 3 3 6 6 7 3 3 3 8 8 28 1 1 1 4 4 30 2 2 2 4 4 32 5 5 13 4 4 4 34 34 35 11 11 12 10 10 13 10 10 14 8 8 11 12 12 19 8 8 16 10 10 15 11 11 19 12 12 20 14 14 17 18 18 21 20 20 22 14 14 21 20 20 25 21 21 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 44 45 5 27 27 6 7 9 7 9 9 8 28 29 28 29 29 4 30 31 30 31 31 4 32 33 32 33 33 13 15 15 34 35 36 35 36 36 12 16 16 13 17 17 14 18 18 11 37 37 19 22 22 16 38 38 15 39 39 19 41 41 20 40 40 17 42 42 21 23 23 22 24 24 21 43 43 25 46 46 26 47 47 26 48 48 25 49 49 107.4241 107.1784 110.6726 109.963 109.3565 108.4186 108.4209 107.8397 112.5401 110.5089 108.9805 112.4235 112.9088 112.9786 105.8346 105.8037 106.2981 111.6937 109.6081 106.0579 114.9391 109.0454 104.9056 110.9248 107.9302 104.627 111.4649 113.0264 108.527 120.2327 120.2142 119.553 111.6259 111.3839 111.513 107.1932 107.2944 107.5933 119.2182 116.5819 124.1999 120.6423 119.9158 119.4419 119.1826 124.1768 116.6406 121.0249 119.2251 119.7498 119.9401 120.6536 119.4063 119.9869 120.8838 119.1291 122.211 121.1442 116.6449 120.81 120.7506 118.4395 122.9279 119.8368 117.2354 120.9334 120.6902 118.3764 119.1631 121.6621 119.1748 118.9059 119.4527 121.6413 121.7088 119.3312 118.9599 120.8098 120.4843 118.7058 120.7035 120.5188 118.7777 119.9392 119.9879 120.0729 119.92 120.0057 120.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 45 45 45 5 5 5 27 27 27 4 4 4 27 27 27 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 6 6 6 7 7 7 3 3 28 28 29 29 5 5 15 15 5 5 13 13 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 12 12 22 22 12 12 19 19 8 8 38 38 11 11 41 41 12 12 40 40 18 18 23 23 18 18 21 21 20 20 24 24 20 20 22 22 20 20 46 46 21 21 47 47 23 23 48 48 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 30 31 4 32 33 6 7 9 6 7 9 8 28 29 8 28 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 13 15 13 15 13 15 11 37 11 37 16 38 16 38 13 17 13 17 14 18 14 18 15 39 15 39 8 37 8 37 19 41 19 41 19 22 19 22 20 40 20 40 17 42 17 42 21 43 21 43 10 39 10 39 14 42 14 42 21 23 21 23 22 24 22 24 25 46 25 46 14 43 14 43 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 -59.1494 69.4192 -177.8322 178.9314 56.5544 -58.888 60.3387 -62.1248 -179.9851 -178.7334 58.8031 -59.0572 -179.564 60.7768 -59.895 59.149 -60.5102 178.818 57.2235 -68.4592 174.1127 177.1453 51.4625 -65.9656 -60.7664 173.5509 56.1228 -177.0277 -56.7293 65.8257 63.0519 -176.6498 -54.0947 -59.897 60.4014 -177.0436 -56.6805 -176.464 63.3201 61.6634 -58.1201 -178.336 -174.1797 66.0368 -54.1791 89.9562 -89.9912 -146.35 33.7025 -33.8031 146.2494 -179.961 -0.1339 -0.0132 179.8139 179.9521 0.1248 0.0043 -179.823 179.9916 -0.0049 0.0035 -179.9929 0.0007 -179.9971 179.9878 -0.01 -0.0124 179.9545 -179.9998 -0.0329 0.0092 -179.817 -179.9944 0.1794 0.0088 -179.998 -179.9877 0.0055 -0.0003 -179.998 179.9976 -0.0001 179.9948 -0.0019 -0.0029 -179.9996 0.0041 179.9931 -179.9981 -0.0091 0.0067 -179.994 -179.991 0.0082 0.0088 -179.9596 179.8391 -0.1292 -0.0084 -179.9977 179.9982 0.009 -0.0005 -179.9932 179.9963 0.0036 0.007 179.998 179.9998 -0.0092 -179.9994 0.0022 0.008 -179.9904 -0.0102 179.9906 179.999 -0.0002 0.0078 -179.9975 179.9986 -0.0068 -0.0052 179.9981 179.9932 -0.0034 -0.005 179.9975 -179.9997 0.0027 0.0036 -179.9988 -179.9997 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 15760 LenP2D= 48797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.03D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00285 0.00318 0.00393 0.00478 0.00999 0.01308 0.01602 0.01671 0.01742 0.01778 0.01819 0.01907 0.01937 0.01947 0.01993 0.01999 0.02001 0.02005 0.02028 0.02031 0.02044 0.02070 0.02085 0.02085 0.02089 0.02127 0.02146 0.02157 0.02171 0.02175 0.02180 0.02189 0.02189 0.02221 0.02928 0.04733 0.05303 0.05497 0.05559 0.05674 0.05718 0.05809 0.05922 0.06239 0.06749 0.07064 0.10082 0.11447 0.11723 0.13106 0.13204 0.13649 0.14078 0.15525 0.15819 0.15911 0.15984 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16037 0.16107 0.16285 0.16657 0.18843 0.22000 0.22083 0.22343 0.22464 0.22618 0.22835 0.23261 0.23490 0.23882 0.24366 0.24496 0.24585 0.24736 0.24994 0.25006 0.25059 0.28563 0.28940 0.31575 0.33393 0.33535 0.33898 0.34067 0.34093 0.34153 0.34260 0.34302 0.34425 0.34626 0.34734 0.34842 0.34894 0.34975 0.34979 0.35000 0.35019 0.35027 0.35156 0.35189 0.35275 0.35290 0.36813 0.37268 0.37673 0.38724 0.40259 0.40648 0.41424 0.41519 0.42303 0.42574 0.43184 0.43361 0.43692 0.44189 0.44482 0.44729 0.44945 0.45039 0.45623 0.45633 0.45764 0.45945 0.46093 0.46743 0.47400 0.47773 0.52808 0.53885 RFO step: Lambda=-1.31329671D-07. 1 2 3 0.00152854 0.00000131 0.00000000 0.00000078 0.00000032 0.00000032 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 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 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2.08538 2.09270 2.10511 2.11185 2.08262 2.08871 2.11919 2.09573 2.06827 2.11520 2.06254 2.10545 2.13493 2.09843 2.04982 2.11750 2.06193 2.10376 2.08136 2.12906 2.07277 2.06790 2.07685 2.13844 2.12733 2.07641 2.07945 2.10910 2.07376 2.10033 2.10749 2.07380 2.10189 2.10039 2.09842 2.08438 2.09978 2.09881 2.08459 -0.43063 1.68482 -2.52748 -3.03833 1.15970 -0.94821 1.30477 -0.80908 -2.92866 -2.59633 1.57301 -0.54657 -2.89370 1.25087 -0.80276 1.00300 -1.13561 3.09394 0.72932 -1.39311 2.80779 2.86246 0.74003 -1.34225 -1.29235 2.86841 0.78613 3.10722 -1.07549 1.01383 1.04058 3.14107 -1.05280 -1.08407 1.01641 3.10573 -1.14306 3.04897 0.96372 0.86302 -1.22814 2.96980 2.99650 0.90534 -1.17990 1.18005 -1.95284 -2.92484 0.22545 -0.88531 2.26498 -3.12877 0.01756 0.00431 -3.13254 3.12646 -0.01643 -0.00665 3.13365 3.13883 -0.00410 -0.00451 3.13575 0.00242 -3.13798 -3.13732 0.00546 0.00223 -3.13708 -3.14118 0.00269 0.00125 3.13815 -3.13900 -0.00210 0.00302 -3.14068 -3.13991 -0.00043 0.00036 -3.14041 3.14081 0.00004 3.13994 -0.00037 -0.00047 -3.14077 -0.00152 3.14144 3.13925 -0.00098 0.00031 3.14137 -3.14045 0.00060 0.00340 -3.14044 -3.13689 0.00246 -0.00016 3.14003 -3.13960 0.00060 0.00054 -3.14068 3.14088 -0.00035 -0.00018 -3.14119 3.14106 0.00004 3.14094 -0.00043 -0.00028 3.14153 -0.00024 -3.14130 3.14075 -0.00031 0.00016 3.14154 -3.14083 0.00055 0.00032 -3.14130 -3.14150 0.00006 -0.00013 3.14146 -3.14150 0.00008 -0.00011 3.14149 3.14151 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000016 0.007423 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095192e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 6 44 7 45 4 5 27 6 7 9 8 28 29 30 31 32 33 13 15 34 35 36 11 12 16 13 17 14 18 37 19 22 16 38 39 19 41 20 40 42 21 23 22 24 43 25 46 26 47 26 48 49 1.4609 1.0114 1.4717 0.989 1.4979 1.4885 1.0269 1.567 1.5466 1.5444 1.5232 1.1132 1.1066 1.113 1.1012 1.1127 1.1107 1.406 1.4234 1.104 1.1018 1.1079 1.4423 1.4728 1.4246 1.424 1.452 1.4578 1.4103 1.0977 1.4508 1.4113 1.4042 1.0971 1.0943 1.3773 1.0962 1.4227 1.0954 1.0963 1.4546 1.4385 1.4197 1.4385 1.0974 1.3937 1.0967 1.3935 1.0966 1.4367 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 4 4 5 3 3 3 6 6 7 3 3 3 8 8 28 1 1 1 4 4 30 2 2 2 4 4 32 5 5 13 4 4 4 34 34 35 11 11 12 10 10 13 10 10 14 8 8 11 12 12 19 8 8 16 10 10 15 11 11 19 12 12 20 14 14 17 18 18 21 20 20 22 14 14 21 20 20 25 21 21 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 44 45 5 27 27 6 7 9 7 9 9 8 28 29 28 29 29 4 30 31 30 31 31 4 32 33 32 33 33 13 15 15 34 35 36 35 36 36 12 16 16 13 17 17 14 18 18 11 37 37 19 22 22 16 38 38 15 39 39 19 41 41 20 40 40 17 42 42 21 23 23 22 24 24 21 43 43 25 46 46 26 47 47 26 48 48 25 49 49 102.3949 109.7836 119.7458 113.1563 112.5325 106.0556 112.4359 107.4509 110.7026 109.8543 110.2056 110.7499 112.9179 107.3243 108.9788 109.7689 106.9939 108.8958 110.7422 108.5988 110.1114 110.3013 108.1761 107.099 110.9067 110.3318 109.5302 110.0397 108.9183 120.9285 120.6882 118.3815 110.1019 109.6328 111.2066 108.9265 108.8305 108.0874 119.3593 117.7081 122.9325 119.9269 119.785 120.288 118.8564 122.9912 118.1523 121.5627 119.6387 118.798 119.4831 119.9029 120.6139 121.0009 119.3235 119.6755 121.4185 120.077 118.5045 121.1922 118.1677 120.64 122.3228 120.2323 117.4448 121.3235 118.1327 120.5437 119.2524 121.9872 118.7604 118.4818 118.9944 122.5239 121.8878 118.9704 119.1418 120.8433 118.8132 120.3435 120.7512 118.8159 120.4329 120.3429 120.2339 119.4232 120.3079 120.2566 119.4355 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 45 45 45 5 5 5 27 27 27 4 4 4 27 27 27 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 6 6 6 7 7 7 3 3 28 28 29 29 5 5 15 15 5 5 13 13 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 12 12 22 22 12 12 19 19 8 8 38 38 11 11 41 41 12 12 40 40 18 18 23 23 18 18 21 21 20 20 24 24 20 20 22 22 20 20 46 46 21 21 47 47 23 23 48 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 30 31 4 32 33 6 7 9 6 7 9 8 28 29 8 28 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 13 15 13 15 13 15 11 37 11 37 16 38 16 38 13 17 13 17 14 18 14 18 15 39 15 39 8 37 8 37 19 41 19 41 19 22 19 22 20 40 20 40 17 42 17 42 21 43 21 43 10 39 10 39 14 42 14 42 21 23 21 23 22 24 22 24 25 46 25 46 14 43 14 43 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 -24.6062 96.6089 -144.7461 -174.1517 66.3811 -54.3945 74.7382 -46.3812 -167.8142 -148.8391 90.0415 -31.3915 -165.7152 71.7536 -45.9098 57.6131 -64.9181 177.4185 41.7665 -79.8334 160.8485 163.9964 42.3966 -76.9215 -74.0636 164.3366 45.0185 178.0496 -61.6018 58.1053 59.6305 179.979 -60.3138 -62.1033 58.2453 177.9524 -65.4796 174.7007 55.2294 49.4654 -70.3543 170.1744 171.701 51.8813 -67.59 67.6787 -111.8172 -167.5252 12.9789 -50.651 129.8531 -179.2529 1.0222 0.2543 -179.4706 179.1169 -0.9656 -0.3916 179.526 179.8345 -0.2453 -0.2699 179.6502 0.1504 -179.7792 -179.7394 0.331 0.1361 -179.7295 -179.9723 0.162 0.0758 179.8029 -179.844 -0.1169 0.1751 -179.9433 -179.905 -0.0234 0.0163 -179.9348 179.9493 -0.0018 179.9074 -0.0164 -0.0226 -179.9464 -0.0914 179.9871 179.8593 -0.0621 0.019 179.9884 -179.9316 0.0378 0.1975 -179.9348 -179.7197 0.148 -0.0038 179.9158 -179.8825 0.0371 0.0297 -179.9484 179.9555 -0.0226 -0.012 -179.9773 179.9668 0.0015 179.9629 -0.0251 -0.0153 179.9967 -0.0119 -179.9812 179.9521 -0.0172 0.0096 179.998 -179.9542 0.0342 0.018 -179.9831 -179.9942 0.0048 -0.0073 179.9925 -179.9955 0.0044 -0.0066 179.9935 179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324070 0.000000 2.839536 3.690385 0.000000 2.454376 2.441928 1.453762 0.000000 3.370910 4.177397 1.464298 2.400125 0.000000 1.422697 3.008010 2.430643 1.542067 2.841665 0.000000 3.820871 1.422412 2.429680 1.540856 2.860259 2.563956 0.000000 4.409471 5.596339 2.455839 3.738896 1.490581 4.201543 4.220837 0.000000 2.958505 2.904295 2.417125 1.536404 3.739475 2.529555 2.504943 4.872185 0.000000 6.867248 8.376589 5.078419 6.481470 4.336670 6.946550 6.969780 2.846096 7.395624 0.000000 5.822926 7.955066 4.536864 5.884385 3.798170 6.091268 6.603656 2.434420 6.822887 1.419365 0.000000 8.191903 9.804744 6.477795 7.897105 5.776898 8.353534 8.393152 4.286449 8.748179 1.440940 2.467307 0.000000 4.505541 6.638535 3.291631 4.560033 2.499097 4.694506 5.328254 1.391188 5.592325 2.454291 1.405497 3.761087 0.000000 8.544464 10.684770 7.229884 8.632165 6.554902 8.904762 9.298159 5.104208 9.452108 2.464390 2.824461 1.416497 4.229686 0.000000 5.664115 6.125773 3.287896 4.561827 2.494446 5.308347 4.714473 1.386030 5.593293 2.464925 2.799226 3.804487 2.399708 4.927638 0.000000 6.752929 7.517679 4.519423 5.872546 3.778705 6.566339 6.102937 2.410575 6.811647 1.417754 2.413616 2.526438 2.770746 3.792215 1.397638 0.000000 6.345220 9.032849 5.575718 6.859442 4.917904 6.856522 7.734693 3.700010 7.724483 2.437576 1.396469 2.819593 2.419726 2.426027 4.195352 3.702123 0.000000 9.360625 10.545175 7.381456 8.795331 6.705012 9.405244 9.126847 5.239203 9.611887 2.526828 3.795764 1.418502 4.978675 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0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.315345 0.000000 2.653023 3.780953 0.000000 2.464241 2.428223 1.497877 0.000000 3.406571 4.400443 1.488545 2.583002 0.000000 1.460899 2.908581 2.448975 1.567010 3.168800 0.000000 3.813076 1.471687 2.530583 1.546593 3.025709 2.561443 0.000000 4.105072 5.894434 2.478407 3.871833 1.523200 4.333784 4.512107 0.000000 3.081419 2.912926 2.452774 1.544354 3.853673 2.546444 2.535133 4.911584 0.000000 6.285818 8.743878 5.116686 6.583431 4.403089 6.930712 7.359509 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2.502378 5.749081 1.438525 2.489721 3.777376 0.000000 11.558648 14.506263 10.791597 12.252244 10.199310 12.485096 13.135022 8.676657 12.815517 5.798980 6.603246 4.326657 8.011712 3.801267 8.077949 6.702846 6.233321 3.788594 4.992334 2.492696 1.438492 2.506185 2.843996 0.000000 12.479706 14.820948 11.214626 12.711757 10.522307 13.194324 13.378111 9.039639 13.292617 6.281978 7.460455 4.944936 8.741368 5.138215 8.096447 6.704281 7.548343 3.771634 6.556705 2.463257 2.854026 4.273263 1.393728 2.454900 0.000000 12.608503 15.306748 11.621407 13.106569 10.984291 13.453174 13.897108 9.467911 13.666849 6.606181 7.591698 5.158444 8.961341 4.936552 8.697413 7.294319 7.401629 4.279559 6.235895 2.857038 2.461887 3.771926 2.455546 1.393477 1.436709 0.000000 3.418690 4.279196 1.026887 2.123172 2.107554 3.323406 3.024357 2.710335 2.505906 5.037278 4.555471 6.402270 3.436764 7.167588 3.436342 4.536156 5.614203 7.243131 6.792591 8.590716 9.173567 8.511502 9.575023 10.577686 10.884918 11.344278 0.000000 4.359746 4.323196 2.178402 3.001813 1.113171 3.837933 2.889085 2.159203 4.250637 4.877367 4.623313 6.329405 3.441373 7.301293 2.629871 4.029130 5.912045 7.037357 7.084942 8.458092 9.206102 8.664200 9.346746 10.637662 10.718414 11.310174 2.547175 0.000000 3.086171 4.284962 2.102665 2.730450 1.106550 2.773607 3.108841 2.164430 4.188171 4.897803 4.164509 6.341582 2.794890 7.008377 3.331908 4.527776 5.164634 7.325481 6.468841 8.693654 9.189407 8.411155 9.771522 10.619613 11.082240 11.469763 2.984695 1.784272 0.000000 2.127112 3.064087 2.867319 2.212141 3.051174 1.112965 2.680360 4.268955 3.499609 6.919046 5.919484 8.322825 4.524006 8.768069 5.545989 6.722628 6.581316 9.428430 7.955963 10.758952 11.104073 10.167828 11.914210 12.515905 13.192391 13.471031 3.859170 3.617376 2.322023 0.000000 2.091183 2.733405 3.396003 2.205804 4.230402 1.101198 2.951713 5.425581 2.678491 7.998983 6.942157 9.371172 5.588528 9.735954 6.701671 7.856671 7.479592 10.506392 8.843168 11.814018 12.102227 11.117141 12.990551 13.497106 14.250694 14.486703 4.153209 4.809493 3.830376 1.793307 0.000000 4.626819 2.138408 2.799448 2.186499 3.300068 3.526531 1.112736 4.663555 2.759122 7.404189 7.004879 8.844380 5.712594 9.745290 5.228366 6.591463 8.145515 9.555652 9.394959 10.963863 11.699703 11.115636 11.818946 13.124246 13.188917 13.798511 2.929310 2.907078 3.693972 3.734559 3.930396 0.000000 4.033315 2.129631 2.779079 2.191528 2.697405 2.806877 1.110672 4.208754 3.502333 7.080488 6.525022 8.552426 5.148586 9.363324 5.005424 6.391434 7.593922 9.376371 8.899471 10.789571 11.439953 10.763269 11.731469 12.878104 13.094139 13.627735 3.441735 2.410250 2.546089 2.475040 3.366847 1.809191 0.000000 2.699436 3.851140 2.741901 2.185337 4.203530 2.700520 3.492967 5.020316 1.103966 7.209951 6.343031 8.479547 5.202484 8.900122 6.059685 7.052776 6.940631 9.506420 8.172448 10.760855 11.092803 10.212766 11.866218 12.447495 13.095622 13.365592 2.770957 4.821375 4.503697 3.780569 2.809443 3.803337 4.345991 0.000000 3.642834 2.488058 3.414550 2.177711 4.708602 2.864850 2.705597 5.892601 1.101801 8.425002 7.645473 9.787836 6.369084 10.346569 6.856711 8.041240 8.392249 10.739953 9.676761 12.063469 12.517866 11.699114 13.099875 13.906421 14.387070 14.764678 3.555891 5.007177 4.899435 3.768690 2.575510 2.997053 3.747834 1.794928 0.000000 3.991110 3.425704 2.675432 2.202311 4.036021 3.517946 2.859579 4.977343 1.107858 7.298433 6.740889 8.614312 5.597628 9.299741 5.694716 6.803956 7.633496 9.436869 8.824375 10.748081 11.302272 10.613235 11.696895 12.675277 12.985530 13.441504 2.308503 4.255753 4.616735 4.374706 3.756746 2.631147 3.851945 1.798780 1.788645 0.000000 2.998384 6.323571 3.059520 4.129171 2.754473 3.870538 5.229386 2.169882 5.045557 3.469014 2.176870 4.691437 1.097710 4.921466 3.429504 3.912900 2.700947 5.968757 4.074330 7.173070 7.325249 6.307481 8.459930 8.709221 9.636320 9.748021 3.573870 3.807691 2.684509 3.897544 4.871478 5.731526 5.031837 4.756479 5.967056 5.470600 0.000000 6.006726 6.573123 3.731523 4.998740 2.760909 5.894878 5.105768 2.181634 5.926076 3.455483 3.925396 4.711564 3.424000 5.967913 1.097121 2.168165 5.377384 5.070158 6.209353 6.476935 7.440813 7.188471 7.191388 8.827387 8.582205 9.321790 3.561752 2.371803 3.605095 5.781911 6.927920 4.822260 4.752769 6.303257 6.852392 5.635282 4.336442 0.000000 7.449183 8.884052 5.572925 7.017885 4.713713 7.733613 7.416552 3.439996 7.799431 2.188492 3.454603 2.788706 3.909147 4.231863 2.153128 1.094304 4.684961 2.705359 4.978981 4.067174 5.168102 5.196548 4.721926 6.493545 6.112592 6.885018 5.299173 4.688402 5.433872 7.670788 8.808834 7.179762 7.095787 7.914197 8.830798 7.490680 5.006842 2.469630 0.000000 8.928903 10.812906 7.333729 8.818333 6.555524 9.423490 9.354887 5.140388 9.511165 2.778829 4.207802 2.178209 5.178735 3.464342 4.051314 2.700066 4.967847 1.095433 4.684320 2.158888 3.461841 3.921958 2.701057 4.649211 4.089031 4.894460 7.031076 6.658058 7.196969 9.390275 10.498987 9.146126 9.052552 9.477943 10.580143 9.205362 6.220142 4.494017 2.025085 0.000000 4.869280 8.691023 5.361054 6.441992 5.110000 6.052390 7.644960 4.103953 7.117813 3.483460 2.193818 3.981797 2.700558 3.464130 4.889371 4.645703 1.096204 5.390794 2.153479 6.229371 5.914125 4.637704 7.651465 7.143787 8.591289 8.367709 5.661534 6.092394 5.067021 6.129006 6.922989 8.114677 7.471571 6.578394 8.051861 7.502074 2.441800 5.968617 5.619700 6.047980 0.000000 7.325022 11.065058 7.540612 8.760454 7.193989 8.510446 9.929402 5.906961 9.346182 3.979001 3.463691 3.494184 4.645083 2.192401 6.204920 5.401821 2.152578 4.650112 1.096339 4.926861 4.115289 2.697818 6.338898 5.081320 6.964179 6.422374 7.650060 8.044670 7.289730 8.586996 9.392314 10.272602 9.736834 8.773673 10.336835 9.579463 4.775436 7.285730 6.060730 5.624264 2.493110 0.000000 9.490546 12.920539 9.243794 10.603889 8.772966 10.577970 11.661914 7.316180 11.168860 4.688685 4.914439 3.474527 6.312261 2.167130 7.155597 5.983277 4.070310 3.924259 2.697120 3.466305 2.176570 1.097430 4.661943 2.739394 4.920224 4.125780 9.185623 9.442658 9.030137 10.636146 11.524481 11.841100 11.437763 10.669333 12.219984 11.222058 6.751701 8.122905 6.238366 5.019388 4.773832 2.442629 0.000000 1.011431 4.539179 1.937240 2.299353 2.744825 1.947189 3.735496 3.262116 2.940271 5.404762 4.286549 6.701203 3.048480 7.003558 4.606280 5.499390 4.800774 7.889348 6.139999 9.142099 9.364148 8.370974 10.366376 10.744850 11.581247 11.754372 2.604242 3.764055 2.701435 2.567051 2.804767 4.367084 3.956354 2.568611 3.759168 3.630825 2.338431 5.163828 6.523670 7.999979 4.350967 6.741907 8.789898 0.000000 5.213429 0.989038 4.533011 3.301724 4.945781 3.774093 2.032087 6.462649 3.836332 9.333939 8.721989 10.804464 7.321997 11.580050 7.250916 8.641542 9.705331 11.629587 11.040917 13.042905 13.688471 12.984290 13.968212 15.125821 15.335281 15.880458 5.008359 4.676749 4.801009 3.724994 3.607139 2.454990 2.372470 4.815491 3.379417 4.212069 7.060656 6.914675 9.309084 11.283245 9.464747 11.821264 13.624472 5.428021 0.000000 11.360877 13.214298 9.762632 11.246718 9.005685 11.886478 11.748682 7.607360 11.869942 5.147294 6.520127 4.138831 7.604910 4.934480 6.472902 5.157529 7.014141 2.731843 6.364543 2.189262 3.480338 4.655124 1.096719 3.940715 2.165559 3.453723 9.391978 9.040652 9.650583 11.857465 12.957615 11.465254 11.448380 11.818505 12.943216 11.486605 8.616273 6.777220 4.353782 2.468834 8.109374 7.073954 5.616256 10.425958 13.654400 0.000000 11.846318 15.028690 11.305882 12.734401 10.765092 12.861028 13.696680 9.253019 13.274166 6.412001 7.028596 4.966786 8.452472 4.147456 8.789000 7.451739 6.439787 4.667252 5.107582 3.482384 2.189179 2.740580 3.940612 1.096618 3.453723 2.166198 11.133646 11.286629 11.123011 12.906681 13.842223 13.750302 13.453471 12.831934 14.354472 13.195774 9.043410 9.608295 7.357265 5.607720 7.240564 4.957869 2.515404 11.081806 15.685572 5.037331 0.000000 13.424825 15.591777 12.039965 13.536098 11.329543 14.086004 14.135819 9.875495 14.107716 7.195649 8.433804 5.920672 9.672835 6.209386 8.845748 7.479398 8.596357 4.662367 7.637026 3.457889 3.949413 5.368746 2.163380 3.438864 1.095500 2.193318 11.673234 11.449204 11.922467 14.076304 15.147747 13.888298 13.846502 13.953640 15.197686 13.746811 10.602388 9.233996 6.780087 4.794801 9.650465 8.059274 5.997882 12.510414 16.070982 2.499391 4.348835 0.000000 13.633662 16.392212 12.696822 14.179416 12.072191 14.507925 14.986079 10.554133 14.719894 7.686736 8.636192 6.231159 10.018711 5.916232 9.792923 8.389844 8.370151 5.375038 7.151514 3.952442 3.457046 4.665563 3.439513 2.163416 2.193473 1.095525 12.414746 12.405092 12.547171 14.530547 15.534368 14.888315 14.719602 14.394423 15.818486 14.493205 10.779467 10.412941 7.970672 5.970523 9.300396 7.229347 4.837630 12.789689 16.971872 4.348528 2.500952 2.513270 0.000000 0.7034046 0.0662950 0.0622371 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= 286 286 286 286 286 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 15687 LenP2D= 48496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 281 281 281 281 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.54986822255 -1093.70217958326 -0.152311360714 -1093.94448990842 -0.242310325155 -1093.95892120732 -0.014431298900 -1093.96363072990 -0.004709522584 -1093.96617571779 -0.002544987893 -1093.96631347282 -0.000137755030 -1093.96633020245 -0.000016729626 -1093.96616878494 0.000161417515 -1093.96619523991 -0.000026454974 -1093.96618976496 0.000005474950 -1093.96619600569 -0.000006240735 -1093.96619619052 -0.000000184824 -1093.96619619330 -0.000000002786 -1093.96619619392 -0.000000000620 -1093.96619619400 -0.000000000077 -1093.96619619410 -0.000000000098 -1093.96619619 17 1.090269208458e+03 -6.761094489135e+03 2.469728199040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -8.34331351e-01 1.45944330e+00 6.30456038e-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 8 8 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 0.008581256 -0.021003561 -0.007555961 0.033827796 -0.009979100 -0.008175872 -0.012947892 -0.011695759 0.006144627 0.019292321 0.009320643 -0.006287580 -0.020062735 0.001644805 0.010782870 0.023685124 0.008431133 0.002634264 -0.000027024 -0.001462785 0.008267646 0.011153769 -0.016805941 -0.002635345 0.005763209 -0.004471614 -0.003040614 0.009362721 0.015447341 0.001192888 0.014103216 0.009616434 0.001221029 -0.014893522 0.031033212 -0.000575706 0.006482194 0.002622301 0.000341468 -0.028985336 -0.004330050 -0.002810254 -0.019968089 0.015048530 -0.002102068 -0.003780366 0.008701836 -0.000887030 -0.033435756 -0.035005385 -0.003684506 0.018822555 -0.000194138 0.001842181 0.037098580 -0.028872428 0.002870099 0.020366998 0.015876549 0.002230629 -0.002617882 -0.025240147 -0.000790477 0.002617905 -0.006494599 0.000063829 -0.017189024 0.019107637 -0.001141336 -0.026479022 0.000472315 -0.002487419 0.014985409 0.026992432 0.002006453 -0.009329671 -0.029505790 -0.001549276 -0.006367652 0.002952390 -0.010235569 0.004962667 0.008567997 0.008481054 0.008253833 -0.005214100 -0.001559509 -0.005512842 0.007172504 0.010455196 0.003993418 0.001557916 -0.002461958 -0.012922674 0.004041491 -0.009812826 -0.015410247 -0.004112698 0.007554211 -0.003340630 -0.004940080 0.001055074 0.004455932 0.001925899 0.002138908 -0.002602952 0.006982111 -0.001769094 0.001381443 -0.005144758 0.000096429 0.003780960 0.005524796 0.001347915 -0.006075728 0.003306950 -0.000370461 0.002425144 0.004447549 0.000318900 0.005237159 -0.002599102 0.000375544 -0.004780937 -0.003240173 -0.000583743 -0.000576751 -0.004186603 -0.000153298 -0.017998445 0.000019189 -0.007566247 0.010044081 0.011378299 0.007287268 0.004346391 0.004180673 0.000490790 0.000059733 -0.006068722 -0.000137956 -0.003372730 0.005479297 -0.000197477 -0.006405909 -0.001284694 -0.000627689 0.037098580 0.011625294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.00795298855 -1094.00795056171 0.000002426844 -1094.00795121475 -0.000000653038 -1094.00795262566 -0.000001410910 -1094.00806364074 -0.000111015083 -1094.00807561935 -0.000011978614 -1094.00807461320 0.000001006153 -1094.00807575930 -0.000001146097 -1094.00807576450 -0.000000005204 -1094.00807576462 -0.000000000123 -1094.00807576468 -0.000000000055 -1094.00807576464 0.000000000038 -1094.00807576 12 1.088425047663e+03 -6.712972253319e+03 2.446911755645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768921 -18.726058 -14.002727 -9.952175 -9.946692 -9.937869 -9.923838 -9.922964 -9.922526 -9.920189 -9.920100 -9.919864 -9.919485 -9.919343 -9.912018 -9.910869 -9.910298 -9.910055 -9.909317 -9.909081 -9.908902 -9.908553 -9.908224 -9.907796 -9.907256 -9.881961 -0.935173 -0.902674 -0.835699 -0.808302 -0.789113 -0.760667 -0.729291 -0.721836 -0.705115 -0.691889 -0.679687 -0.660458 -0.644215 -0.627542 -0.609273 -0.597432 -0.580610 -0.568821 -0.554454 -0.540992 -0.531545 -0.513539 -0.494555 -0.473387 -0.472522 -0.464952 -0.450482 -0.446024 -0.428453 -0.418476 -0.415050 -0.414613 -0.408254 -0.402721 -0.395208 -0.389393 -0.386330 -0.383934 -0.375004 -0.369366 -0.365272 -0.362457 -0.353329 -0.348279 -0.342797 -0.338932 -0.335168 -0.330035 -0.324126 -0.313679 -0.309967 -0.304158 -0.303077 -0.293766 -0.288467 -0.285191 -0.277981 -0.261371 -0.251429 -0.243491 -0.228214 -0.226832 -0.205780 -0.197202 -0.189084 -0.182245 -0.089573 -0.070202 -0.041138 -0.028484 -0.008022 0.016782 0.023164 0.053354 0.060852 0.077690 0.081383 0.089051 0.095502 0.100616 0.105035 0.108768 0.111368 0.111841 0.114711 0.122764 0.127085 0.130862 0.134710 0.140096 0.140355 0.144136 0.147273 0.150608 0.153219 0.160903 0.164551 0.170892 0.177120 0.182472 0.185200 0.194921 0.203597 0.207290 0.210641 0.214286 0.219259 0.225715 0.230174 0.231832 0.234140 0.236963 0.244163 0.251134 0.254094 0.259396 0.266541 0.268008 0.273480 0.278774 0.284754 0.289239 0.291337 0.301203 0.306515 0.311624 0.316292 0.320720 0.322942 0.330060 0.334755 0.340766 0.345225 0.348266 0.350849 0.357377 0.358971 0.360501 0.361328 0.364037 0.368058 0.372454 0.374821 0.380092 0.383684 0.384032 0.390126 0.393202 0.396289 0.399486 0.401858 0.406113 0.406769 0.410557 0.415177 0.415617 0.420727 0.430570 0.439811 0.447770 0.459477 0.468005 0.473413 0.482469 0.492143 0.495028 0.499627 0.509363 0.518944 0.524610 0.534806 0.538599 0.548166 0.552465 0.563948 0.568084 0.568208 0.575235 0.607151 0.610004 0.612615 0.625126 0.632379 0.646107 0.652318 0.664477 0.666362 0.669668 0.689844 0.703584 0.714687 0.717732 0.759806 0.766306 0.775284 0.778207 0.794614 0.814612 0.831965 0.837749 0.846043 0.865915 0.871940 0.879159 0.888352 0.900857 0.912853 0.934169 0.939462 0.945319 0.951731 0.954181 0.967758 0.973573 0.992395 1.000685 1.002016 1.012882 1.027549 1.032532 1.039713 1.046949 1.058803 1.088839 1.098600 1.111229 1.131796 1.134852 1.142844 1.152154 1.161524 1.171901 1.183177 1.185927 1.189199 1.214900 1.224801 1.242430 1.254358 1.266436 1.286983 1.288081 1.301993 1.306503 1.328875 1.378847 1.393167 1.424360 1.445239 1.460282 1.510526 1.531249 1.671684 1.722483 22.262809 22.424183 22.462812 22.490622 22.517012 22.566854 22.575813 22.586350 22.589697 22.625025 22.634275 22.635329 22.657008 22.666935 22.684702 22.712452 22.738936 22.750750 22.765454 22.775290 22.791767 22.797221 22.822265 31.519344 41.484834 41.540057 29.118935 29.118517 22.048778 15.959109 15.960282 15.957437 15.958904 15.953368 15.953030 15.953056 15.953289 15.953157 15.954405 15.953043 15.954233 15.953841 15.955603 15.955377 15.954633 15.954619 15.952591 15.953384 15.952749 15.954014 15.952661 15.955662 2.529678 2.399913 1.849166 1.478741 1.494887 1.514866 1.538036 1.561096 1.596619 1.628949 1.648111 1.672716 1.638129 1.482165 1.547912 1.607211 1.538559 1.447913 1.510626 1.418975 1.411672 1.483128 1.545786 1.284733 1.276124 1.176102 1.470125 1.228353 1.295851 1.324097 1.323335 1.499309 1.353584 1.165554 1.270845 1.401308 1.285097 1.343609 1.335328 1.376702 0.920797 1.421373 1.262869 1.375312 1.211980 1.138762 1.352841 1.339947 1.217242 1.581369 1.510201 1.434948 1.127522 1.580298 1.843046 1.477649 1.053266 1.113747 2.078782 1.154007 1.314827 2.024168 1.378594 1.830959 2.011582 1.256847 1.383654 1.406317 1.480735 1.433394 1.454005 1.527774 1.539408 1.516614 1.396652 1.435723 1.211041 1.323314 1.198914 1.218562 1.363850 1.637781 1.177339 1.263246 1.256900 1.185653 1.497577 1.195676 1.188247 1.311983 1.469315 1.420317 1.260090 1.394134 1.656188 1.483696 1.582627 1.028948 1.443158 1.431002 1.554036 1.356423 1.484279 1.316077 1.200092 1.290379 1.455306 1.583865 1.084966 1.346285 1.182060 1.388743 1.580538 1.686276 1.358710 1.444881 1.513207 1.388898 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13236 0.85947 0.94482 0.91266 1.03718 1.12530 1.27318 0.27333 0.41257 0.48350 1.13235 0.85950 0.94327 0.92040 0.97500 1.20536 1.25602 0.25859 0.44904 0.46029 1.15934 0.83103 0.81956 0.80022 0.93572 1.17345 0.93540 0.17334 0.47749 0.13897 1.17445 0.81399 0.73785 0.46300 0.76442 0.87590 0.89098 -0.04024 0.04358 0.00527 1.17428 0.81413 0.72431 0.71997 0.86959 0.94552 0.83323 0.11129 0.23681 0.12053 1.17442 0.81419 0.74250 0.61052 0.86754 0.80412 0.90926 0.15050 0.10097 0.14997 1.17444 0.81416 0.74285 0.63866 0.70822 0.92230 0.94523 0.03422 0.18508 0.22132 1.17438 0.81391 0.75262 0.41023 0.89600 0.92130 0.76946 -0.16311 -0.30135 0.20830 1.17422 0.81426 0.72274 0.71002 0.93869 0.92467 0.85373 0.25326 0.21053 0.13708 1.17433 0.81374 0.74952 0.48975 0.90750 0.91873 0.77872 -0.12534 -0.12923 0.20923 1.17434 0.81377 0.75310 0.45485 0.92351 0.91392 0.77098 -0.19068 -0.22620 0.20763 1.17433 0.81371 0.74783 0.48553 0.91244 0.91528 0.77795 -0.09863 -0.18421 0.21151 1.17435 0.81382 0.74674 0.61929 0.92164 0.93700 0.76120 0.16367 0.22322 0.24132 1.17434 0.81378 0.75236 0.45857 0.92779 0.90837 0.77246 -0.11085 -0.36326 0.19679 1.17439 0.81398 0.74847 0.57134 0.92089 0.92622 0.76553 0.12618 0.18681 0.26238 1.17435 0.81396 0.74891 0.55440 0.92839 0.92773 0.76465 0.11270 0.11217 0.24060 1.17437 0.81395 0.74964 0.57391 0.94046 0.91574 0.75990 0.18342 0.13089 0.24716 1.17432 0.81385 0.74462 0.60354 0.91829 0.93762 0.77049 0.17893 0.22817 0.25286 1.17437 0.81395 0.74995 0.57144 0.92945 0.92534 0.76163 0.16597 0.15065 0.25026 1.17435 0.81377 0.75305 0.45323 0.92470 0.91079 0.77193 -0.11820 -0.29540 0.19599 1.17434 0.81378 0.75329 0.45771 0.92397 0.91365 0.77210 -0.09453 -0.31102 0.19574 1.17434 0.81386 0.74589 0.61596 0.92156 0.93330 0.76677 0.25122 0.22658 0.25859 1.17438 0.81400 0.75257 0.55100 0.92305 0.92741 0.76211 0.09566 0.18353 0.25106 1.17438 0.81399 0.75268 0.55242 0.91040 0.94081 0.76122 0.07854 0.19196 0.24892 1.17441 0.81413 0.75377 0.53533 0.92802 0.91913 0.75674 0.05686 0.06491 0.24243 1.17441 0.81414 0.75402 0.53631 0.93923 0.90782 0.75661 0.14773 -0.03259 0.24515 0.50014 0.22574 0.51665 0.27463 0.51403 0.24837 0.51733 0.31655 0.51496 0.24799 0.51418 0.29397 0.51844 0.26742 0.50718 0.24679 0.50664 0.23487 0.51078 0.29782 0.51409 0.22904 0.51637 0.25051 0.51939 0.25710 0.51869 0.25248 0.51533 0.24023 0.51596 0.24241 0.51559 0.23777 0.46625 0.16541 0.48909 0.16211 0.51647 0.24220 0.51601 0.24156 0.51605 0.25553 0.51598 0.25529 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 O O 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 -0.454356 -0.459829 -0.444513 0.270797 -0.549648 -0.323965 -0.386468 0.518245 -0.739202 0.213035 0.404788 0.244266 -0.602243 0.469648 -0.496187 -0.377846 -0.489432 -0.622708 -0.493006 0.415791 0.400958 -0.708075 -0.434770 -0.425329 -0.245731 -0.242823 0.274119 0.208718 0.237606 0.166124 0.237050 0.191850 0.214136 0.246033 0.258489 0.191402 0.256874 0.233119 0.223512 0.228827 0.244438 0.241627 0.246638 0.368341 0.348793 0.241333 0.242432 0.228420 0.228723 0.00000 -2.27856248e-01 1.82793978e+00 3.67034635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5792 4.6462 0.9329 4.7742 -138.7774 -141.5728 -157.9775 27.5198 11.3296 2.9519 7.3318 4.5364 -11.8682 27.5198 11.3296 2.9519 -173.0574 17.5120 -1.7797 -68.1776 163.3109 58.3205 26.4034 0.0818 5.5035 5.9607 -18202.0888 -1692.6822 -523.2209 992.0300 718.7250 129.7458 -39.0319 -73.6533 -65.3607 -3320.6460 -3419.8875 -406.0219 146.0444 37.5645 21.3425 0 -1094.0080758 6.708E-9 3.216E-5 5.4510302,3.3726994,-8.8237297,20.4603139,8.4232704,2.194644 C01 [X(C23H23N1O2)] -0.2278562 1.8279398 0.3670346 @ 0.000098991 -0.000044678 0.000019616 0.000039874 -0.000005114 -0.000010969 0.000078137 0.000047958 0.000105616 -0.000096347 0.000074133 -0.000049918 0.000085593 -0.000064554 -0.000145007 0.000013450 -0.000116546 0.000009324 -0.000030549 0.000000785 0.000008240 -0.000037422 0.000038124 0.000004491 0.000007460 -0.000016397 0.000021034 -0.000023248 0.000045204 0.000002204 0.000006216 -0.000064548 -0.000002729 0.000009309 0.000020054 0.000003531 0.000006518 -0.000006098 -0.000002578 0.000018314 -0.000032794 -0.000004319 0.000016089 -0.000009530 0.000013028 -0.000009280 -0.000015808 -0.000001331 0.000037977 0.000031864 0.000001206 0.000003175 0.000005116 0.000003987 -0.000048239 0.000009926 -0.000006132 0.000003347 0.000021998 0.000005043 -0.000008610 -0.000017331 -0.000001879 -0.000017818 -0.000001153 -0.000002953 0.000025748 0.000008958 0.000008518 0.000012032 -0.000017831 0.000000576 -0.000022789 -0.000011993 0.000000243 -0.000008118 0.000027350 0.000004336 -0.000016030 -0.000027577 0.000006499 0.000000047 0.000019841 0.000033754 -0.000013764 -0.000004228 0.000026054 0.000008573 0.000014099 0.000009825 0.000011933 0.000027857 -0.000000595 0.000001834 0.000006858 -0.000003963 -0.000000374 -0.000002684 0.000007411 -0.000006373 0.000001273 -0.000008974 0.000000104 0.000001430 0.000000623 -0.000002730 0.000004935 -0.000016152 0.000001918 -0.000004204 -0.000006934 -0.000002244 0.000003805 -0.000004782 -0.000000666 0.000003967 0.000003636 0.000002440 0.000000857 0.000008237 -0.000011382 -0.000012156 -0.000006321 0.000014745 -0.000006327 -0.000006679 0.000002936 0.000000169 -0.000002141 -0.000140268 0.000054800 -0.000046806 0.000002367 -0.000004053 0.000011512 -0.000006731 0.000005125 0.000005511 -0.000008775 0.000004207 -0.000002237 0.000005146 0.000011757 0.000008070 -0.000002515 -0.000006848 0.000001278 322.25159999999977 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000149314 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6972.inp" -scrdir="/scratch/" chk=000149314-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149314 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000050 0.079416 0.024728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.6273761139 306 716 306 92 92 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.315345 0.000000 2.653023 3.780953 0.000000 2.464241 2.428223 1.497876 0.000000 3.406571 4.400443 1.488545 2.583002 0.000000 1.460899 2.908581 2.448975 1.567011 3.168800 0.000000 3.813076 1.471687 2.530583 1.546594 3.025708 2.561443 0.000000 4.105071 5.894434 2.478407 3.871833 1.523200 4.333784 4.512107 0.000000 3.081419 2.912927 2.452774 1.544354 3.853673 2.546444 2.535133 4.911583 0.000000 6.285818 8.743878 5.116686 6.583431 4.403089 6.930712 7.359509 2.879983 7.360941 0.000000 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3.001813 1.113171 3.837933 2.889086 2.159203 4.250637 4.877366 4.623313 6.329404 3.441373 7.301293 2.629870 4.029129 5.912044 7.037357 7.084942 8.458091 9.206102 8.664199 9.346746 10.637662 10.718414 11.310174 2.547175 0.000000 3.086171 4.284962 2.102665 2.730450 1.106551 2.773608 3.108840 2.164430 4.188172 4.897803 4.164510 6.341583 2.794891 7.008377 3.331908 4.527775 5.164634 7.325482 6.468842 8.693655 9.189407 8.411155 9.771522 10.619614 11.082240 11.469763 2.984695 1.784272 0.000000 2.127112 3.064087 2.867318 2.212141 3.051174 1.112965 2.680359 4.268955 3.499609 6.919046 5.919484 8.322826 4.524007 8.768068 5.545988 6.722627 6.581316 9.428430 7.955963 10.758952 11.104074 10.167827 11.914210 12.515905 13.192390 13.471030 3.859170 3.617375 2.322023 0.000000 2.091182 2.733405 3.396002 2.205804 4.230401 1.101197 2.951712 5.425580 2.678492 7.998982 6.942156 9.371171 5.588528 9.735953 6.701670 7.856670 7.479592 10.506393 8.843167 11.814017 12.102227 11.117140 12.990551 13.497106 14.250693 14.486702 4.153209 4.809493 3.830376 1.793306 0.000000 4.626819 2.138408 2.799447 2.186498 3.300067 3.526531 1.112737 4.663554 2.759122 7.404188 7.004878 8.844379 5.712594 9.745290 5.228365 6.591462 8.145514 9.555652 9.394959 10.963862 11.699702 11.115635 11.818946 13.124245 13.188917 13.798510 2.929309 2.907078 3.693972 3.734558 3.930396 0.000000 4.033316 2.129632 2.779079 2.191529 2.697405 2.806878 1.110672 4.208754 3.502334 7.080488 6.525022 8.552427 5.148587 9.363325 5.005424 6.391434 7.593922 9.376372 8.899471 10.789571 11.439954 10.763269 11.731469 12.878105 13.094139 13.627735 3.441735 2.410251 2.546089 2.475040 3.366847 1.809191 0.000000 2.699437 3.851140 2.741902 2.185337 4.203529 2.700520 3.492968 5.020315 1.103966 7.209951 6.343031 8.479547 5.202485 8.900122 6.059685 7.052776 6.940631 9.506421 8.172448 10.760855 11.092803 10.212765 11.866218 12.447495 13.095621 13.365592 2.770957 4.821376 4.503697 3.780569 2.809443 3.803337 4.345992 0.000000 3.642835 2.488058 3.414550 2.177711 4.708601 2.864850 2.705597 5.892601 1.101802 8.425002 7.645473 9.787836 6.369084 10.346569 6.856711 8.041239 8.392249 10.739953 9.676761 12.063468 12.517866 11.699114 13.099875 13.906421 14.387070 14.764677 3.555891 5.007177 4.899436 3.768690 2.575511 2.997053 3.747835 1.794928 0.000000 3.991111 3.425704 2.675432 2.202311 4.036021 3.517946 2.859580 4.977343 1.107858 7.298434 6.740889 8.614312 5.597629 9.299741 5.694716 6.803956 7.633496 9.436870 8.824375 10.748081 11.302273 10.613235 11.696896 12.675277 12.985530 13.441504 2.308503 4.255754 4.616735 4.374707 3.756747 2.631147 3.851946 1.798781 1.788645 0.000000 2.998383 6.323571 3.059520 4.129172 2.754474 3.870539 5.229386 2.169882 5.045557 3.469014 2.176869 4.691437 1.097710 4.921466 3.429504 3.912900 2.700947 5.968757 4.074330 7.173069 7.325249 6.307480 8.459931 8.709221 9.636320 9.748020 3.573871 3.807691 2.684510 3.897545 4.871478 5.731526 5.031838 4.756479 5.967057 5.470600 0.000000 6.006726 6.573124 3.731523 4.998740 2.760909 5.894879 5.105769 2.181634 5.926076 3.455483 3.925396 4.711563 3.424000 5.967913 1.097120 2.168164 5.377383 5.070158 6.209352 6.476934 7.440813 7.188470 7.191388 8.827386 8.582204 9.321789 3.561752 2.371804 3.605096 5.781911 6.927920 4.822260 4.752770 6.303258 6.852393 5.635283 4.336443 0.000000 7.449183 8.884052 5.572925 7.017885 4.713713 7.733614 7.416553 3.439996 7.799430 2.188492 3.454604 2.788706 3.909147 4.231864 2.153128 1.094305 4.684962 2.705359 4.978981 4.067174 5.168103 5.196548 4.721926 6.493545 6.112592 6.885018 5.299173 4.688401 5.433872 7.670788 8.808834 7.179762 7.095787 7.914197 8.830799 7.490681 5.006842 2.469629 0.000000 8.928903 10.812906 7.333729 8.818333 6.555524 9.423491 9.354887 5.140388 9.511165 2.778829 4.207803 2.178209 5.178734 3.464343 4.051314 2.700067 4.967847 1.095433 4.684321 2.158888 3.461842 3.921958 2.701057 4.649211 4.089031 4.894460 7.031076 6.658058 7.196970 9.390275 10.498987 9.146126 9.052552 9.477943 10.580143 9.205362 6.220142 4.494016 2.025085 0.000000 4.869280 8.691023 5.361054 6.441992 5.110000 6.052390 7.644960 4.103952 7.117812 3.483460 2.193818 3.981797 2.700558 3.464130 4.889370 4.645702 1.096204 5.390795 2.153480 6.229371 5.914126 4.637704 7.651466 7.143788 8.591289 8.367709 5.661534 6.092393 5.067021 6.129005 6.922988 8.114677 7.471571 6.578394 8.051860 7.502074 2.441799 5.968616 5.619700 6.047980 0.000000 7.325022 11.065059 7.540613 8.760454 7.193990 8.510446 9.929403 5.906961 9.346183 3.979001 3.463691 3.494185 4.645083 2.192401 6.204920 5.401822 2.152578 4.650113 1.096339 4.926861 4.115289 2.697818 6.338898 5.081321 6.964179 6.422374 7.650061 8.044670 7.289731 8.586997 9.392314 10.272602 9.736835 8.773674 10.336836 9.579464 4.775436 7.285730 6.060730 5.624265 2.493111 0.000000 9.490546 12.920539 9.243794 10.603889 8.772966 10.577970 11.661914 7.316180 11.168859 4.688685 4.914439 3.474527 6.312261 2.167130 7.155597 5.983277 4.070310 3.924260 2.697120 3.466305 2.176570 1.097431 4.661944 2.739394 4.920224 4.125780 9.185623 9.442657 9.030138 10.636146 11.524480 11.841100 11.437764 10.669333 12.219984 11.222058 6.751701 8.122904 6.238366 5.019388 4.773833 2.442629 0.000000 1.011431 4.539178 1.937239 2.299352 2.744824 1.947189 3.735495 3.262115 2.940271 5.404762 4.286549 6.701203 3.048481 7.003558 4.606280 5.499389 4.800774 7.889349 6.139999 9.142099 9.364148 8.370974 10.366377 10.744851 11.581247 11.754372 2.604242 3.764055 2.701435 2.567050 2.804767 4.367084 3.956354 2.568611 3.759168 3.630825 2.338431 5.163827 6.523670 7.999979 4.350967 6.741908 8.789899 0.000000 5.213429 0.989038 4.533011 3.301724 4.945781 3.774093 2.032087 6.462649 3.836333 9.333939 8.721990 10.804464 7.321998 11.580050 7.250916 8.641542 9.705331 11.629588 11.040918 13.042904 13.688471 12.984289 13.968212 15.125821 15.335281 15.880458 5.008359 4.676750 4.801009 3.724995 3.607139 2.454990 2.372470 4.815492 3.379417 4.212069 7.060657 6.914675 9.309084 11.283245 9.464747 11.821265 13.624473 5.428021 0.000000 11.360877 13.214297 9.762632 11.246717 9.005685 11.886478 11.748682 7.607361 11.869942 5.147294 6.520127 4.138831 7.604910 4.934481 6.472902 5.157529 7.014141 2.731842 6.364543 2.189262 3.480339 4.655124 1.096719 3.940715 2.165558 3.453724 9.391979 9.040651 9.650583 11.857465 12.957614 11.465253 11.448380 11.818505 12.943216 11.486606 8.616273 6.777220 4.353782 2.468834 8.109374 7.073954 5.616256 10.425958 13.654400 0.000000 11.846318 15.028689 11.305882 12.734401 10.765092 12.861028 13.696680 9.253019 13.274165 6.412001 7.028596 4.966786 8.452472 4.147456 8.789000 7.451739 6.439787 4.667252 5.107581 3.482385 2.189179 2.740581 3.940613 1.096619 3.453724 2.166198 11.133646 11.286629 11.123011 12.906681 13.842222 13.750302 13.453471 12.831933 14.354471 13.195774 9.043409 9.608294 7.357265 5.607721 7.240564 4.957868 2.515404 11.081806 15.685572 5.037331 0.000000 13.424825 15.591777 12.039965 13.536098 11.329543 14.086004 14.135819 9.875496 14.107715 7.195649 8.433804 5.920672 9.672834 6.209386 8.845748 7.479398 8.596358 4.662366 7.637026 3.457889 3.949414 5.368746 2.163379 3.438864 1.095500 2.193319 11.673234 11.449204 11.922467 14.076304 15.147747 13.888297 13.846503 13.953640 15.197686 13.746811 10.602388 9.233996 6.780087 4.794801 9.650465 8.059274 5.997882 12.510414 16.070982 2.499391 4.348835 0.000000 13.633661 16.392212 12.696822 14.179415 12.072191 14.507926 14.986079 10.554133 14.719894 7.686736 8.636192 6.231159 10.018711 5.916232 9.792923 8.389844 8.370151 5.375037 7.151514 3.952442 3.457046 4.665563 3.439513 2.163415 2.193474 1.095526 12.414747 12.405091 12.547172 14.530547 15.534367 14.888315 14.719602 14.394423 15.818485 14.493205 10.779467 10.412940 7.970672 5.970523 9.300397 7.229346 4.837629 12.789689 16.971872 4.348528 2.500952 2.513270 0.000000 C23H23NO2 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 0 322.25159999999977 AuxInfo=1/0/N:9,26,25,24,23,15,17,19,16,13,22,18,5,6,7,8,21,20,11,14,10,12,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s4;;s10;s10;s8s11;s12;s8;s10s15;s11;s12;s14s17;s18;s20;s14s21;s20;s21;s23;s24s25;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s15;s16;s18;s17;s19;s22;s1;s2;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7034046 0.0662950 0.0622371 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= 20503 NPrTT= 104811 LenC2= 15687 LenP2D= 48496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 281 282 282 283 283 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.63396159100 -1093.77055124797 -0.136589656969 -1093.98288595379 -0.212334705824 -1093.99948767221 -0.016601718418 -1094.00689565908 -0.007407986866 -1094.00798899919 -0.001093340109 -1094.00808203733 -0.000093038146 -1094.00809542947 -0.000013392136 -1094.00803587596 0.000059553508 -1094.00805301563 -0.000017139670 -1094.00804347607 0.000009539556 -1094.00805415660 -0.000010680526 -1094.00805455394 -0.000000397342 -1094.00805455570 -0.000000001756 -1094.00805455585 -0.000000000146 -1094.00805455583 0.000000000019 -1094.00805456 16 1.088425185032e+03 -6.712972283782e+03 2.446911668081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 640000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.53D+03 2.22D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.87D+02 2.33D+00. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.44D+00 7.88D-02. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 6.63D-04 1.52D-03. 95 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 9.79D-08 3.11D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.57D-11 2.93D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.01D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 695 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.503 8.429 262.791 -27.834 0.525 135.077 944.116 19.896 592.269 -74.649 0.276 216.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7251.100S 2017-07-30T20:18:15.000+02:00 -18.76892 -18.72606 -14.00272 -9.95217 -9.94668 -9.93787 -9.92383 -9.92297 -9.92254 -9.92019 -9.92010 -9.91987 -9.91949 -9.91934 -9.91201 -9.91087 -9.91030 -9.91006 -9.90932 -9.90908 -9.90890 -9.90855 -9.90822 -9.90780 -9.90726 -9.88196 -0.93517 -0.90267 -0.83570 -0.80830 -0.78911 -0.76067 -0.72929 -0.72184 -0.70512 -0.69189 -0.67969 -0.66046 -0.64422 -0.62754 -0.60927 -0.59743 -0.58061 -0.56882 -0.55446 -0.54099 -0.53155 -0.51354 -0.49456 -0.47338 -0.47252 -0.46495 -0.45048 -0.44602 -0.42845 -0.41848 -0.41505 -0.41461 -0.40825 -0.40272 -0.39521 -0.38939 -0.38633 -0.38393 -0.37501 -0.36937 -0.36528 -0.36246 -0.35333 -0.34828 -0.34280 -0.33893 -0.33517 -0.33004 -0.32412 -0.31368 -0.30997 -0.30416 -0.30308 -0.29377 -0.28847 -0.28519 -0.27798 -0.26137 -0.25143 -0.24349 -0.22822 -0.22683 -0.20578 -0.19720 -0.18908 -0.18225 -0.08958 -0.07020 -0.04114 -0.02849 -0.00803 0.01678 0.02317 0.05335 0.06085 0.07769 0.08138 0.08905 0.09550 0.10061 0.10503 0.10877 0.11137 0.11184 0.11472 0.12277 0.12709 0.13086 0.13470 0.14010 0.14036 0.14413 0.14727 0.15061 0.15322 0.16090 0.16455 0.17089 0.17712 0.18247 0.18520 0.19492 0.20359 0.20730 0.21064 0.21429 0.21925 0.22570 0.23015 0.23183 0.23415 0.23696 0.24417 0.25113 0.25404 0.25938 0.26654 0.26800 0.27346 0.27873 0.28476 0.28924 0.29133 0.30122 0.30651 0.31162 0.31629 0.32072 0.32296 0.33006 0.33475 0.34075 0.34524 0.34826 0.35084 0.35736 0.35896 0.36048 0.36131 0.36403 0.36802 0.37245 0.37482 0.38007 0.38369 0.38403 0.39013 0.39318 0.39629 0.39950 0.40184 0.40610 0.40677 0.41056 0.41518 0.41562 0.42073 0.43057 0.43980 0.44777 0.45947 0.46798 0.47342 0.48248 0.49213 0.49502 0.49964 0.50937 0.51893 0.52464 0.53482 0.53862 0.54819 0.55247 0.56397 0.56812 0.56821 0.57523 0.60715 0.61000 0.61261 0.62512 0.63239 0.64612 0.65232 0.66449 0.66636 0.66967 0.68986 0.70359 0.71470 0.71775 0.75979 0.76631 0.77529 0.77822 0.79461 0.81461 0.83197 0.83776 0.84605 0.86591 0.87196 0.87916 0.88835 0.90086 0.91285 0.93416 0.93945 0.94535 0.95169 0.95419 0.96774 0.97355 0.99238 1.00062 1.00200 1.01291 1.02756 1.03251 1.03967 1.04694 1.05877 1.08884 1.09860 1.11121 1.13179 1.13485 1.14282 1.15214 1.16155 1.17188 1.18318 1.18594 1.18915 1.21491 1.22479 1.24242 1.25440 1.26646 1.28698 1.28804 1.30195 1.30648 1.32886 1.37880 1.39315 1.42436 1.44523 1.46028 1.51052 1.53126 1.67169 1.72248 22.26281 22.42418 22.46282 22.49062 22.51701 22.56685 22.57581 22.58635 22.58970 22.62503 22.63427 22.63533 22.65701 22.66694 22.68470 22.71245 22.73894 22.75075 22.76545 22.77529 22.79176 22.79722 22.82226 31.51935 41.48484 41.54006 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 O O 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 -0.454348 -0.459826 -0.444448 0.270692 -0.549722 -0.323970 -0.386410 0.518234 -0.739122 0.212932 0.404796 0.244181 -0.602279 0.469749 -0.496083 -0.377758 -0.489420 -0.622711 -0.492998 0.415782 0.401029 -0.708104 -0.434781 -0.425376 -0.245732 -0.242800 0.274103 0.208735 0.237589 0.166125 0.237041 0.191815 0.214136 0.246031 0.258490 0.191401 0.256859 0.233094 0.223490 0.228838 0.244413 0.241639 0.246653 0.368316 0.348794 0.241355 0.242447 0.228415 0.228715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.086032 -0.111033 -0.170345 0.270692 -0.103398 0.079196 0.019540 0.518234 -0.043200 0.212932 0.404796 0.244181 -0.345420 0.469749 -0.262989 -0.154268 -0.245007 -0.393873 -0.251358 0.415782 0.401029 -0.461451 -0.193426 -0.182929 -0.017317 -0.014085 0.00000 -2.13298373e-01 -1.85630458e+00 -1.91021385e-01 5.26502889e+02 8.42937366e+00 2.62790637e+02 -2.78342490e+01 5.25208467e-01 1.35076846e+02 -12.2759 -7.1642 -0.8175 -0.0010 -0.0008 0.0005 14.5562 16.8197 30.1311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6349 16.4597 29.8377 65.4413 74.3223 80.8248 108.8948 114.3459 132.5050 136.2995 160.3318 176.8545 222.1563 232.0521 242.4632 246.1291 270.6368 273.2423 302.7047 310.4730 332.5402 338.1610 367.4242 382.8332 398.7169 426.0280 447.1632 460.3457 471.1165 472.0275 495.3874 530.4842 542.4532 545.5761 558.4602 585.7698 611.7883 621.0914 640.5402 656.3507 694.8048 713.3186 730.5157 735.6964 754.4811 768.3205 781.3023 782.7370 800.3660 823.4668 835.5652 847.7647 862.4714 894.8296 900.4449 902.2600 918.6508 922.9952 936.4347 947.4901 954.0764 962.4923 965.6208 966.6540 975.9122 981.9115 987.5078 990.2439 997.8454 1006.7936 1017.4276 1075.1618 1104.5088 1128.8964 1137.2930 1150.8535 1159.3323 1168.1340 1171.8640 1180.2091 1186.3095 1194.2398 1217.8632 1221.1119 1246.0760 1255.7286 1260.6178 1268.9440 1282.5858 1289.2619 1298.9524 1302.8174 1330.0426 1343.8847 1379.4134 1382.8744 1392.2344 1400.9559 1408.0695 1413.2019 1422.5015 1432.8141 1441.3286 1445.8055 1463.5523 1464.7885 1474.2686 1481.1447 1481.7646 1488.5969 1493.6695 1505.0818 1560.3364 1568.9991 1594.1941 1622.2642 1627.7582 1639.4312 2917.6243 2928.3315 2930.6445 2978.4082 2987.3673 3019.2889 3074.0579 3084.4877 3112.5304 3114.8153 3117.2122 3118.1806 3119.3114 3121.0750 3124.5355 3135.2235 3142.6509 3145.6756 3154.4284 3162.0247 3216.3617 3474.6515 3579.9485 4.7950 5.4723 5.1936 4.9863 3.9822 5.7276 4.2940 5.0203 3.6365 4.5791 3.3166 3.9837 2.2720 1.1795 1.7655 2.0049 3.8494 3.0817 3.1804 4.6357 3.0455 2.6957 3.8738 3.9313 3.4176 2.9501 3.5299 3.4932 3.0174 3.2333 4.0679 5.1626 3.3970 3.3670 4.8652 2.9096 3.6817 5.0239 2.2763 3.0476 4.9506 3.1797 1.4427 2.6522 1.2599 3.2862 3.5783 2.8789 1.9816 1.4892 2.3660 2.1989 1.6763 5.2384 2.0926 1.4840 1.8689 1.7517 2.0675 1.8968 2.1332 1.4488 1.5489 1.4056 5.1674 6.4359 1.4018 1.3976 2.2225 2.6916 2.2750 4.1199 2.3117 1.5106 1.6429 1.5024 1.4210 1.2333 1.1111 1.3298 1.3951 1.3192 1.6244 1.4943 1.8140 1.8042 2.0771 1.4902 1.8012 1.8280 1.5122 1.8667 2.3617 1.5477 1.5047 1.6882 4.6993 1.3678 1.7119 2.2929 2.3210 5.1170 1.2240 3.9259 2.8724 1.1083 1.0693 2.5317 1.1482 1.0928 1.0880 3.5347 5.2820 7.6045 5.7051 6.2442 6.7179 6.8642 1.0666 1.0640 1.0647 1.0399 1.1057 1.0910 1.0955 1.0918 1.0994 1.0916 1.0903 1.0891 1.0863 1.0865 1.0887 1.0908 1.0949 1.0986 1.0930 1.1003 1.0634 1.0758 1.0669 0.0005 0.0009 0.0027 0.0126 0.0130 0.0220 0.0300 0.0387 0.0376 0.0501 0.0502 0.0734 0.0661 0.0374 0.0612 0.0716 0.1661 0.1356 0.1717 0.2633 0.1984 0.1816 0.3081 0.3395 0.3201 0.3155 0.4159 0.4362 0.3946 0.4245 0.5882 0.8560 0.5889 0.5905 0.8940 0.5882 0.8119 1.1418 0.5503 0.7735 1.4081 0.9532 0.4536 0.8458 0.4226 1.1430 1.2870 1.0392 0.7479 0.5950 0.9733 0.9311 0.7347 2.4713 0.9997 0.7118 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54.4130 1.7182 28.0171 8.9498 36.1398 39.3896 0.9221 6.9270 14.1123 0.6591 43.7680 1.9682 1.2154 49.9158 39.9537 6.1744 33.8249 4.3185 85.5597 6.5065 17.9967 1.4400 1.0555 0.1159 3.4261 57.9853 3.9244 2.1800 10.5818 16.1427 7.8203 0.1114 17.3921 2.4030 2.6328 9.7717 6.9197 0.4242 11.0192 20.2501 6.2095 4.4675 18.4628 28.6718 12.4002 0.4417 0.0115 40.8706 1.6854 3.5184 1.3716 3.3831 0.7076 13.4628 7.8767 10.4964 32.4920 1.4485 0.3742 0.4834 3.5097 2.0047 2.2465 32.1499 63.0991 113.2661 20.8642 72.1405 16.4939 16.5670 52.6797 12.3883 7.6533 12.5610 12.4543 6.7493 2.4704 1.2373 0.8200 28.9764 32.0374 18.0403 51.9250 153.7398 1.4959 3.1583 8 8 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 -0.07 -0.02 0.22 0.00 0.05 0.01 -0.02 -0.06 -0.01 -0.03 -0.04 0.04 0.01 0.04 -0.07 -0.02 0.04 0.17 0.00 0.03 -0.06 0.01 0.03 -0.09 -0.06 -0.18 0.06 0.01 0.02 -0.06 0.00 0.02 -0.12 0.01 0.01 -0.04 0.00 0.03 -0.12 0.00 0.01 -0.09 0.02 0.02 -0.04 0.02 0.02 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