Gaussian 09 GINC-KIMIK2030 CBGUSER 000202824 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,21,20,6,11,4,9,10,7,8,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5s7;s5s8;s1s4;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13345.inp" -scrdir="/scratch/" chk=000202824.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202824 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 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 11 20 21 22 23 4 7 8 24 6 11 25 6 9 10 26 27 28 9 12 10 13 14 15 29 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 21 39 40 41 42 43 44 45 46 47 48 1.449 1.4497 1.4977 1.493 1.4935 1.5672 1.5176 1.5182 1.1085 1.5521 1.534 1.1186 1.5588 1.5189 1.5192 1.1066 1.1035 1.1036 1.4214 1.3876 1.4219 1.3871 1.3872 1.3871 1.1034 1.1037 1.4064 1.0874 1.4067 1.0872 1.4066 1.0868 1.4068 1.0868 1.3938 1.0883 1.3936 1.0883 1.0882 1.0882 1.5371 1.1029 1.102 1.1107 1.1115 1.1021 1.0995 1.1021 1.1015 1.1019 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 21 22 4 4 4 7 7 8 3 3 3 6 6 11 6 6 6 9 9 10 4 4 4 5 5 27 3 3 9 3 3 10 5 5 7 5 5 8 1 1 1 4 4 29 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 21 21 39 2 2 2 20 20 41 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 22 23 23 7 8 24 8 24 24 6 11 25 11 25 25 9 10 26 10 26 26 5 27 28 27 28 28 9 12 12 10 13 13 7 14 14 8 15 15 4 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 21 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 113.4561 110.852 110.9448 110.3019 107.636 105.7773 110.1654 106.3686 113.0359 113.427 109.702 110.9319 107.3981 111.5688 109.4289 107.6917 106.4025 106.9372 111.0729 106.4078 112.8437 112.7549 110.3171 111.4773 109.9293 109.0693 109.5216 106.4372 113.4191 126.1887 120.3909 113.2488 126.3073 120.4417 113.1933 126.3138 120.4911 113.3291 126.222 120.4487 103.5634 108.5655 109.6394 112.2128 112.8066 109.7973 118.9397 120.8922 120.1678 118.916 120.9374 120.1465 118.9044 121.0269 120.0684 118.909 121.0399 120.0508 120.644 119.3631 119.9927 120.6412 119.3539 120.0049 120.6295 119.3727 119.9977 120.6432 119.3555 120.0012 102.8503 109.8387 109.1956 112.0742 112.7715 109.8631 107.342 114.2684 110.8231 109.7976 108.7747 105.7487 108.922 115.0209 108.9232 108.5242 106.8993 108.2523 109.2379 108.7597 114.952 107.1014 108.194 108.3169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 24 24 24 4 4 8 8 24 24 4 4 7 7 24 24 3 3 3 11 11 11 25 25 25 3 3 3 6 6 6 25 25 25 9 9 9 10 10 10 26 26 26 6 6 10 10 26 26 6 6 9 9 26 26 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 5 5 7 7 5 5 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 1 1 1 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 4 29 30 21 39 40 20 41 42 20 41 42 43 44 45 43 44 45 46 47 48 46 47 48 6 11 25 6 11 25 6 11 25 9 12 9 12 9 12 10 13 10 13 10 13 5 27 28 5 27 28 5 27 28 1 29 30 1 29 30 1 29 30 4 27 28 4 27 28 4 27 28 7 14 7 14 7 14 8 15 8 15 8 15 5 14 5 14 16 31 16 31 5 15 5 15 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 2 41 42 2 41 42 2 41 42 175.6645 -64.9114 55.0365 -177.0816 -57.604 62.9323 -148.4017 89.5922 -29.7488 88.6865 -33.3197 -152.6607 61.5913 -60.4577 177.847 -175.1257 62.8253 -58.87 -57.3669 -173.9476 64.4444 179.4041 62.8234 -58.7846 54.3265 -69.3868 173.1731 -59.0713 177.2154 59.7752 177.9801 54.2667 -63.1734 -58.205 121.3912 54.7954 -125.6085 179.9073 -0.4966 59.225 -120.2403 -55.05 125.4847 -179.9221 0.6126 2.9095 -118.4268 123.7915 126.249 4.9127 -112.8689 -114.677 123.9868 6.2051 -74.7631 168.346 43.6945 162.5989 45.7081 -78.9435 42.4975 -74.3933 160.9551 -58.658 64.0993 -179.7833 54.7609 177.5181 -66.3644 178.1725 -59.0703 57.0472 58.8368 -120.6765 -54.945 125.5417 -179.1096 1.3771 -58.7455 121.1108 54.6698 -125.4738 178.8893 -1.2544 0.2098 179.7546 -179.4124 0.1325 -179.7597 0.4038 -0.1893 179.9741 0.3303 -179.5352 179.8306 -0.035 179.5328 -0.5395 0.1026 -179.9697 179.4914 -0.7329 0.0106 179.7863 -179.8882 0.2889 -0.0412 -179.8641 0.1072 -179.7665 179.945 0.0713 -0.0956 179.841 179.9761 -0.0873 -0.0932 179.7842 -179.871 0.0063 0.0485 -179.8567 179.8732 -0.032 0.0349 -179.8417 179.9078 0.0312 0.0201 179.9247 -179.9161 -0.0115 -178.7629 -54.0097 61.2706 63.3238 -171.923 -56.6427 -61.2785 63.4746 178.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15155 LenP2D= 47340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00336 0.00374 0.00412 0.00466 0.00489 0.00769 0.01053 0.01189 0.01213 0.01412 0.01455 0.01596 0.01792 0.01868 0.02053 0.02053 0.02087 0.02090 0.02094 0.02094 0.02112 0.02130 0.02131 0.02159 0.02164 0.02173 0.02177 0.03527 0.04298 0.04592 0.04650 0.04792 0.04931 0.05095 0.05235 0.05350 0.05398 0.05452 0.05472 0.05732 0.05909 0.06839 0.06879 0.07154 0.07273 0.07794 0.08292 0.08536 0.08987 0.09131 0.10012 0.10967 0.11027 0.11148 0.12704 0.13335 0.13599 0.14121 0.15573 0.15909 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16037 0.16062 0.16179 0.16328 0.18119 0.19146 0.20166 0.21651 0.22000 0.22001 0.22350 0.22604 0.22710 0.23284 0.23867 0.24573 0.24600 0.25049 0.26687 0.26858 0.28261 0.28452 0.28755 0.28867 0.29425 0.30256 0.30986 0.31953 0.32417 0.32520 0.32877 0.32974 0.33135 0.33291 0.33304 0.33305 0.33320 0.33383 0.33418 0.33452 0.33470 0.33533 0.33617 0.33718 0.34078 0.34460 0.35009 0.35016 0.35022 0.35035 0.35113 0.35129 0.35168 0.35186 0.35707 0.38097 0.38614 0.40628 0.41571 0.41600 0.43381 0.43851 0.45296 0.45643 0.46643 0.46676 0.47534 0.48095 RFO step: Lambda=-1.10273168D-08. 1 2 0.00046539 0.00000013 0.00000006 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 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 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 2.77288 2.77327 2.80123 2.79114 2.79216 2.99373 2.88219 2.88379 2.08143 2.96285 2.89843 2.08958 2.98198 2.88517 2.88552 2.08590 2.09176 2.08693 2.68886 2.66087 2.68838 2.66005 2.66032 2.65971 2.10533 2.10331 2.67906 2.07171 2.67942 2.07189 2.67924 2.07234 2.67942 2.07245 2.67319 2.07113 2.67271 2.07110 2.07116 2.07115 2.90163 2.09877 2.10245 2.11426 2.08855 2.08693 2.11701 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3.12982 -0.02689 1.05109 -2.07466 -0.94342 2.21402 -3.13499 0.02244 0.04658 -2.04535 2.15725 2.21003 0.11810 -1.96249 -1.99432 2.19693 0.11634 -1.06381 3.12714 1.04082 3.08609 0.99385 -1.09246 0.98405 -1.10819 3.08868 -1.03310 1.08163 3.12799 0.96969 3.08443 -1.15240 3.11395 -1.05449 0.99186 1.03772 -2.08084 -0.95128 2.21334 -3.12822 0.03641 -1.03842 2.09435 0.94285 -2.20757 3.11944 -0.03098 0.01040 3.13057 -3.11714 0.00303 -3.13399 0.00935 -0.00845 3.13489 0.00401 -3.12938 3.13086 -0.00252 3.12988 -0.01430 0.00512 -3.13906 3.12159 -0.02507 0.00457 3.14109 -3.13381 0.01168 -0.00163 -3.13933 0.00633 -3.13308 -3.13702 0.00676 -0.00360 3.13484 3.14059 -0.00417 -0.00669 3.13256 3.13997 -0.00397 0.00315 -3.13531 3.14085 0.00239 0.00126 -3.13799 3.14067 0.00142 -0.00055 3.13792 -3.13898 -0.00052 3.11655 -0.98216 1.03717 1.01918 -3.07954 -1.06020 -1.07606 1.10841 3.12775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002142 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.154845e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 11 20 21 22 23 4 7 8 24 6 11 25 6 9 10 26 27 28 9 12 10 13 14 15 29 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 21 39 40 41 42 43 44 45 46 47 48 1.4673 1.4676 1.4823 1.477 1.4775 1.5842 1.5252 1.526 1.1014 1.5679 1.5338 1.1058 1.578 1.5268 1.527 1.1038 1.1069 1.1044 1.4229 1.4081 1.4226 1.4076 1.4078 1.4075 1.1141 1.113 1.4177 1.0963 1.4179 1.0964 1.4178 1.0966 1.4179 1.0967 1.4146 1.096 1.4143 1.096 1.096 1.096 1.5355 1.1106 1.1126 1.1188 1.1052 1.1044 1.1203 1.1052 1.1033 1.1047 1.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 21 21 22 4 4 4 7 7 8 3 3 3 6 6 11 6 6 6 9 9 10 4 4 4 5 5 27 3 3 9 3 3 10 5 5 7 5 5 8 1 1 1 4 4 29 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 21 21 39 2 2 2 20 20 41 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 22 23 23 7 8 24 8 24 24 6 11 25 11 25 25 9 10 26 10 26 26 5 27 28 27 28 28 9 12 12 10 13 13 7 14 14 8 15 15 4 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 21 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.3856 112.4689 113.2212 111.592 107.1231 105.6083 109.8141 107.8512 112.8548 113.1683 109.0356 112.0367 106.9417 111.0956 109.9316 107.6978 106.0207 106.6836 110.8336 107.8332 112.5256 112.5572 109.9339 110.6737 110.5389 108.5111 109.4473 107.679 113.3231 126.4957 120.1757 113.3046 126.4834 120.2059 113.0079 126.6232 120.356 113.0215 126.6154 120.3612 108.0731 109.7722 110.1148 110.0673 110.5805 108.2323 119.5381 120.0881 120.3738 119.5133 120.1737 120.3129 119.4717 120.3107 120.2169 119.4518 120.3261 120.2218 120.245 119.9207 119.8342 120.2434 119.9149 119.8415 120.2113 119.9234 119.8652 120.2237 119.9241 119.8519 106.7787 110.7903 109.6091 109.799 111.639 108.2403 111.9505 112.5842 108.4772 108.9233 107.664 107.0049 109.7811 113.5635 109.547 108.0402 107.95 107.7906 110.5267 109.4748 113.0131 107.6564 107.965 108.0317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 24 24 24 4 4 8 8 24 24 4 4 7 7 24 24 3 3 3 11 11 11 25 25 25 3 3 3 6 6 6 25 25 25 9 9 9 10 10 10 26 26 26 6 6 10 10 26 26 6 6 9 9 26 26 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 5 5 7 7 5 5 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 1 1 1 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 11 11 11 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 29 30 21 39 40 20 41 42 20 41 42 43 44 45 43 44 45 46 47 48 46 47 48 6 11 25 6 11 25 6 11 25 9 12 9 12 9 12 10 13 10 13 10 13 5 27 28 5 27 28 5 27 28 1 29 30 1 29 30 1 29 30 4 27 28 4 27 28 4 27 28 7 14 7 14 7 14 8 15 8 15 8 15 5 14 5 14 16 31 16 31 5 15 5 15 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 2 41 42 2 41 42 2 41 179.9735 -59.9702 59.0895 179.5246 -60.944 58.4412 -157.3724 79.5127 -38.7129 74.9824 -48.1325 -166.3581 56.4657 -64.5917 174.8401 -175.0316 63.911 -56.6572 -57.5904 -176.0101 63.5312 174.3082 55.8884 -64.5702 55.3363 -68.0588 174.1576 -59.4422 177.1627 59.379 178.2236 54.8285 -62.9552 -59.6932 119.4439 53.5726 -127.2903 179.3252 -1.5376 60.2236 -118.8723 -54.0521 126.852 -179.6193 1.2848 2.6619 -117.1937 123.5975 126.6153 6.7597 -112.4491 -114.2749 125.8695 6.6607 -60.9677 179.1615 59.6259 176.8044 56.9336 -62.602 56.3642 -63.5066 176.9578 -59.1866 61.9754 179.2235 55.5646 176.7266 -66.0253 178.4203 -60.4177 56.8305 59.4546 -119.2292 -54.5077 126.8085 -179.2351 2.0811 -59.4942 119.9993 54.0259 -126.4806 178.7343 -1.7722 0.5964 179.3722 -178.6012 0.1746 -179.5685 0.5322 -0.4851 179.6156 0.2254 -179.3035 179.3843 -0.1446 179.3329 -0.8159 0.2937 -179.8551 178.8571 -1.4334 0.2611 179.9706 -179.5545 0.6681 -0.0948 -179.8721 0.3623 -179.5117 -179.7387 0.3874 -0.2058 179.6119 179.9432 -0.2391 -0.3839 179.4828 179.9064 -0.2269 0.1827 -179.6393 179.9602 0.1382 0.073 -179.7938 179.9471 0.0803 -0.0328 179.7893 -179.8506 -0.0285 178.5663 -56.2722 59.4261 58.3961 -176.4424 -60.744 -61.6508 63.5107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,21,20,6,11,4,9,10,7,8,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5s7;s5s8;s1s4;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660499 0.000000 2.994420 6.362559 0.000000 2.344289 6.001840 1.567246 0.000000 4.825320 8.427505 2.622759 2.553209 0.000000 3.731380 7.345559 2.550535 1.552056 1.558817 0.000000 3.843300 6.997117 1.517568 2.490066 2.455183 2.875032 0.000000 4.258342 7.647260 1.518158 2.460678 2.457769 2.888162 2.430302 0.000000 4.749086 8.095923 2.457247 2.901576 1.518888 2.464571 1.421399 2.816783 0.000000 5.086807 8.660957 2.455727 2.871021 1.519234 2.473421 2.816527 1.421858 2.432842 0.000000 1.449050 4.856200 2.554884 1.534049 3.701282 2.552006 3.052295 3.841899 3.636639 4.316545 0.000000 4.321674 6.897526 2.591378 3.623984 3.759113 4.156949 1.387621 3.594342 2.437518 4.117712 3.735934 0.000000 4.995856 8.083468 2.592798 3.587589 3.761029 4.173909 3.593916 1.387088 4.115705 2.438076 4.909615 4.523311 0.000000 5.845270 8.976907 3.760572 4.189097 2.593661 3.594863 2.438406 4.115997 1.387237 3.596918 4.662922 2.827286 5.333190 0.000000 6.352738 9.910648 3.759230 4.150097 2.592786 3.605703 4.116333 2.438154 3.595676 1.387081 5.639750 5.336993 2.827569 4.525219 0.000000 5.509117 7.921749 3.849200 4.719109 4.298562 4.908518 2.406682 4.682459 2.787252 4.892386 4.741751 1.406400 5.656639 2.432863 5.999136 0.000000 6.288001 9.422947 3.850195 4.675473 4.299574 4.926548 4.682816 2.406198 4.889825 2.787678 6.111067 5.659046 1.406709 5.994968 2.433037 6.639563 0.000000 6.163611 8.889971 4.298689 4.944588 3.850814 4.684848 2.788330 4.889661 2.406054 4.685643 5.130834 2.432899 5.994401 1.406561 5.660636 1.393819 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6.929244 0.000000 6.993005 10.566712 4.342475 4.946624 3.891685 4.740170 4.971610 2.823695 4.761720 2.440039 6.465276 6.119278 2.455781 5.773067 1.417887 6.934464 1.414338 6.784978 0.000000 1.467550 2.501336 4.318763 3.766290 6.074590 4.993676 4.767482 5.726951 5.717841 6.534968 2.438646 4.824082 6.495060 6.572873 7.872506 5.817345 7.845572 6.615851 8.450112 0.000000 2.410888 1.482348 5.108847 4.831651 7.229440 6.232824 5.711862 6.426752 6.847009 7.449938 3.753681 5.620013 6.920141 7.751427 8.732276 6.697817 8.291072 7.684639 9.102730 1.535474 0.000000 4.838859 1.477008 7.331109 7.247483 9.558372 8.647804 7.780822 8.640360 9.000920 9.750429 6.144720 7.370418 8.990024 9.759882 11.027176 8.285166 10.367566 9.435330 11.304054 3.787894 2.460170 0.000000 4.416767 1.477547 7.347345 6.740572 9.152507 7.941254 7.877131 8.669919 8.849158 9.556552 5.445602 7.780268 9.229893 9.646158 10.838653 8.682580 10.559035 9.569881 11.294414 3.135852 2.471364 2.443539 0.000000 2.588886 5.794546 1.101446 2.214918 3.724939 3.526525 2.200983 2.205577 3.423665 3.426372 2.795380 2.793053 2.798989 4.640615 4.644233 4.198196 4.204182 4.946003 4.950850 3.889995 4.388472 6.487869 6.756687 0.000000 2.614183 6.250526 2.180215 1.105756 3.273160 2.205208 3.443728 2.657801 3.889823 3.208194 2.146236 4.573410 3.456993 5.239166 4.290992 5.769396 4.482054 6.045045 4.827740 3.996630 4.856407 7.285951 6.702842 2.528500 0.000000 5.836173 9.454886 3.727165 3.542932 1.103810 2.224283 3.421150 3.421386 2.200146 2.200702 4.590802 4.637525 4.637810 2.791890 2.792222 4.943392 4.943709 4.196971 4.197353 6.987960 8.217267 10.557004 10.032409 4.828526 4.174139 0.000000 3.992331 7.390098 3.295491 2.215602 2.196460 1.106911 3.249940 3.895803 2.708134 3.451547 2.545697 4.333844 5.240279 3.513933 4.575847 4.879831 6.042856 4.540471 5.768289 4.895145 6.289115 8.649150 7.775046 4.186169 2.978226 2.547268 0.000000 4.426862 8.051616 3.337237 2.211965 2.206826 1.104356 3.905752 3.327301 3.449173 2.769421 3.245667 5.239505 4.431334 4.554616 3.585031 6.027972 4.982379 5.744829 4.631517 5.601646 6.789674 9.243906 8.368831 4.232148 2.335394 2.537833 1.785305 0.000000 2.121397 5.115165 3.553438 2.183194 4.204534 2.777893 4.042801 4.659131 4.376329 4.944876 1.114094 4.773017 5.734102 5.330195 6.194004 5.665579 6.845596 5.908351 7.042412 2.700289 4.089223 6.454964 5.324685 3.828635 2.508716 4.905998 2.530651 3.189151 0.000000 2.124907 5.106355 2.835892 2.188948 3.706935 2.831886 2.722406 4.220676 3.248036 4.573977 1.113021 3.132446 5.416282 4.012829 5.961119 3.922133 6.634137 4.303487 6.862856 2.698135 4.095828 6.303588 5.736326 3.125668 3.082302 4.509601 2.527340 3.737330 1.804424 0.000000 3.819994 6.000113 2.878232 3.974553 4.635545 4.841473 2.175388 4.019765 3.448305 4.831860 3.907144 1.096301 4.753887 3.938397 6.077814 2.187122 6.018386 3.450576 6.584609 4.455659 4.986069 6.542260 7.227414 2.609086 4.762147 5.576688 5.054271 5.858372 4.987631 3.415933 0.000000 4.873970 7.870303 2.879678 3.953905 4.636425 4.864011 4.014295 2.175993 4.822711 3.448670 5.077283 4.749352 1.096395 6.066312 3.938618 6.008948 2.186717 6.572410 3.450150 6.232870 6.422182 8.329795 8.776418 2.616682 3.709925 5.577623 5.854834 5.153511 5.921266 5.589833 4.623785 0.000000 6.578753 9.719147 4.641235 4.886103 2.885640 3.966709 3.451483 4.824650 2.177788 4.017486 5.408780 3.938743 6.066290 1.096637 4.745505 3.449609 6.570522 2.185806 6.005484 7.430061 8.683008 10.740612 10.483484 5.581624 5.855535 2.612210 3.765717 4.740644 5.907317 4.779610 5.035032 6.827910 0.000000 7.228355 10.958108 4.641398 4.857025 2.885483 3.979034 4.829478 3.451197 4.017310 2.177708 6.290701 6.076786 3.938918 4.748682 1.096694 6.581303 3.449638 6.013087 2.185988 8.598686 9.566716 11.902006 11.587153 5.584708 5.022996 2.612618 4.769186 3.815665 6.693889 6.499945 6.840325 5.035312 4.618069 0.000000 5.849128 7.689222 4.793559 5.687632 5.436594 5.988124 3.434879 5.717118 3.918211 6.024683 5.530204 2.182002 6.624235 3.446902 7.145512 1.095993 7.659919 2.178274 7.889569 6.217865 6.961761 8.261534 8.869674 4.924668 6.684253 6.027626 5.876141 7.081452 6.440410 4.647300 2.518726 6.739757 4.352863 7.625077 0.000000 7.130480 10.314723 4.793876 5.652464 5.436552 6.013122 5.715290 3.434353 6.015870 3.917835 7.048817 6.627155 2.182098 7.135632 3.446936 7.658042 1.095980 7.882015 2.178112 8.558762 8.847503 10.804140 11.124273 4.930990 5.313426 6.027931 7.098606 5.983529 7.740826 7.571155 6.748945 2.517847 7.612179 4.352909 8.465955 0.000000 6.963189 9.392506 5.437818 6.030197 4.795998 5.658461 3.920406 6.018220 3.434125 5.718524 6.127216 3.447335 7.136876 2.182132 6.623467 2.178623 7.881500 1.096011 7.655171 7.500369 8.579832 10.215886 10.362028 6.030172 7.102715 4.924062 5.373170 6.651623 6.816403 5.211511 4.354391 7.614000 2.516445 6.742266 2.505611 8.821783 0.000000 8.063187 11.632338 5.437896 5.992138 4.795877 5.679810 6.020588 3.919680 5.713529 3.433727 7.519536 7.145935 3.447204 6.619850 2.182220 7.888288 2.178247 7.656241 1.096007 9.523831 10.163003 12.356353 12.337660 6.035126 5.825364 4.924516 6.681811 5.461635 8.047594 7.924042 7.627980 4.353699 6.734674 2.516654 8.831379 2.505248 8.461132 0.000000 2.131724 2.748914 4.504471 4.119305 6.118665 5.193531 4.589945 6.004784 5.516435 6.736178 2.722092 4.388710 6.884270 6.164125 8.123950 5.183235 8.253414 6.016527 8.796594 1.110623 2.178630 3.961507 3.556727 4.149532 4.603357 6.991788 4.944292 5.953991 3.095111 2.505068 4.038311 6.671832 7.038329 8.803460 5.463331 9.018108 6.810878 9.885894 0.000000 2.118353 2.803346 4.970778 4.088691 6.397488 5.125894 5.452827 6.305598 6.214048 6.968807 2.685069 5.657487 7.131472 7.055334 8.273224 6.576495 8.417203 7.218358 8.922198 1.112568 2.203497 4.241027 2.880879 4.696675 4.221783 7.214739 4.898786 5.589194 2.465029 3.044614 5.423089 6.954613 7.806771 8.919607 7.030771 9.159159 8.070070 9.970065 1.801337 0.000000 2.614277 2.173237 5.242676 4.870449 7.391656 6.317104 6.107307 6.393941 7.217586 7.457067 3.997942 6.217327 6.739003 8.259767 8.650972 7.408009 8.046117 8.342881 8.909890 2.173404 1.118819 2.924014 2.694723 4.499275 4.639381 8.386208 6.501148 6.715784 4.228629 4.598453 5.613815 6.193634 9.162232 9.514168 7.769015 8.525553 9.297665 9.931266 3.097265 2.557881 0.000000 2.615839 2.111232 4.805707 4.882215 7.133522 6.347698 5.343606 6.105646 6.608767 7.236270 3.995823 5.086172 6.499676 7.489563 8.507465 6.191939 7.896072 7.306817 8.794557 2.146869 1.105213 2.544616 3.397366 3.943580 4.982900 8.172044 6.500721 6.998570 4.588151 4.226676 4.300261 5.909648 8.489439 9.398205 6.375787 8.403130 8.204450 9.857795 2.484853 3.091907 1.787878 0.000000 4.839976 2.122545 7.006662 7.153182 9.320616 8.572660 7.349555 8.309543 8.634966 9.463450 6.143831 6.792473 8.622091 9.338584 10.737783 7.670864 10.010410 8.904561 10.981484 3.951333 2.688265 1.104355 3.397888 6.111662 7.282526 10.343153 8.618087 9.257202 6.629864 6.197598 5.879990 7.927102 10.361942 11.637315 7.559106 10.428617 9.662776 12.035931 3.954926 4.642034 3.307328 2.306113 0.000000 5.166012 2.181629 7.612774 7.528571 9.932282 8.992087 8.248091 8.806473 9.496138 9.981566 6.559495 7.951474 9.006570 10.367640 11.190397 8.979843 10.336507 10.132938 11.348798 4.301484 2.816162 1.120271 2.791959 6.709625 7.407732 10.956426 9.100418 9.495641 6.848227 6.880834 7.100511 8.270418 11.352483 12.106587 9.019781 10.680448 10.972797 12.367583 4.704983 4.705505 2.849933 2.907196 1.800243 0.000000 5.765197 2.120216 8.314591 8.184366 10.460619 9.527805 8.668374 9.664588 9.852796 10.736551 6.989286 8.181894 10.061066 10.526328 12.037638 8.986473 11.446308 10.128995 12.359504 4.575880 3.409828 1.105190 2.667173 7.507298 8.266117 11.430656 9.441109 10.137499 7.224168 7.064494 7.367943 9.416357 11.490741 12.887351 8.879273 11.898125 10.841518 13.419143 4.611279 4.892209 3.909011 3.575859 1.786992 1.798064 0.000000 4.101556 2.131611 7.054563 6.255457 8.604254 7.311870 7.542111 8.381479 8.375822 9.133244 4.888938 7.557700 9.069000 9.147091 10.418872 8.411102 10.369926 9.163706 10.983204 2.811586 2.722431 3.402386 1.103339 6.615002 6.257677 9.413161 7.046692 7.700240 4.590608 5.173085 7.149758 8.739947 9.910701 11.091979 8.682573 11.014519 9.941342 12.021575 3.235785 2.206906 2.968173 3.767885 4.232611 3.819695 3.657116 0.000000 5.423629 2.119398 8.331638 7.749246 10.101516 8.905845 8.758320 9.692881 9.721983 10.566727 6.397163 8.552685 10.273587 10.429265 11.870643 9.355197 11.618086 10.259715 12.352468 4.064407 3.417243 2.660009 1.104695 7.739237 7.766742 10.960704 8.665584 9.362654 6.255474 6.577013 7.977990 9.807661 11.261492 12.605026 9.446143 12.185011 10.985082 13.403663 4.279628 3.797609 3.739838 4.215853 3.653034 3.101908 2.403850 1.782438 0.000000 4.719240 2.175666 7.614833 6.979040 9.490033 8.233413 8.333661 8.822670 9.324896 9.758794 5.830338 8.355359 9.252622 10.237650 10.971335 9.370306 10.530690 10.258342 11.322427 3.669605 2.813825 2.789440 1.120611 6.979011 6.762650 10.388596 8.178202 8.546694 5.672008 6.301503 7.781606 8.745935 11.073504 11.752093 9.620816 11.018580 11.110722 12.331240 4.326166 3.384704 2.575116 3.729623 3.810118 2.673470 3.115525 1.798843 1.800696 0.000000 0.4059857 0.1305030 0.1141229 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= 268 269 269 269 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15109 LenP2D= 47122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.41D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 268 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.545437505221 -943.674193207421 -0.128755702201 -943.884633415260 -0.210440207839 -943.885498595883 -0.000865180623 -943.893902269896 -0.008403674013 -943.894397318939 -0.000495049042 -943.894445369012 -0.000048050073 -943.894450659164 -0.000005290152 -943.894359150719 0.000091508445 -943.894359711662 -0.000000560944 -943.894359530260 0.000000181402 -943.894360042437 -0.000000512176 -943.894360051240 -0.000000008803 -943.894360051910 -0.000000000670 -943.894360052131 -0.000000000221 -943.894360052158 -0.000000000026 -943.894360052 16 9.397275311906e+02 -5.937705285947e+03 2.182615812786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.33154430e-01 -4.14309198e-02 -3.65854376e-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 8 7 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 0.002155963 -0.004632258 0.004062258 -0.004494824 -0.020116665 0.007016436 -0.000599428 -0.001641063 0.005263501 -0.003030016 -0.001154027 -0.007323297 0.004869510 0.001688051 -0.000019685 0.002060300 -0.002448402 -0.007231482 0.001192433 -0.008639277 -0.007341700 -0.003889020 0.007663799 -0.006978322 -0.002909079 -0.010036232 -0.002444020 -0.008815028 0.004976883 -0.002035639 0.002319256 -0.013257962 0.002493461 -0.003906098 0.003524844 0.004934379 -0.000882631 -0.004993022 0.005085115 0.003405293 0.005979669 -0.001542277 0.006423522 -0.002607828 -0.001360892 -0.006980680 0.004679539 0.009261282 -0.002659496 -0.007831781 0.009088055 0.006972703 0.009469588 -0.003368451 0.011335620 -0.002982944 -0.003488102 0.005260148 -0.014350599 0.008573199 -0.006258369 0.016662315 -0.001201302 0.000206234 0.015833311 -0.004171426 0.002291970 0.016918826 0.000934454 0.003141634 0.000616512 -0.002750934 -0.000847381 0.008768293 0.000873999 -0.001030396 -0.000226314 0.001658145 -0.000990851 0.002568342 0.000268960 0.001110368 -0.000788419 -0.000515077 0.002170222 0.002328090 -0.006698879 0.003624094 0.005542460 -0.000814205 -0.004308105 -0.002039935 0.003634501 -0.004692300 -0.001040528 0.003532681 0.004539895 0.000998098 -0.004392120 0.004218945 0.002061619 -0.004435435 -0.001368006 0.004150582 0.003256328 0.001524701 -0.004104468 0.003282489 0.001630883 0.005246954 0.000603206 0.004551869 -0.003087991 0.000595338 -0.004831970 0.003606777 0.002054648 -0.006019124 0.001995911 -0.004348409 -0.001893413 -0.001277653 -0.002696847 -0.002940702 0.003550720 -0.003359723 0.001493214 -0.000198069 0.001354560 0.000243574 -0.010899651 0.000080538 -0.002581123 0.000007472 -0.000309707 0.000995812 -0.000182121 -0.001741065 -0.002253830 0.000393867 0.000092164 0.000443708 -0.010695313 0.002569302 0.020116665 0.005430955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.905179243950 -943.905205464628 -0.000026220678 -943.904995160712 0.000210303916 -943.904994524575 0.000000636137 -943.904996160255 -0.000001635680 -943.904996155054 0.000000005201 -943.904996232310 -0.000000077256 -943.904996236551 -0.000000004241 -943.904996236633 -0.000000000082 -943.904996236694 -0.000000000061 -943.904996237 10 9.389534839895e+02 -5.910390214858e+03 2.169369298175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755558 -13.988557 -9.935497 -9.933854 -9.914307 -9.913052 -9.908760 -9.908584 -9.905824 -9.904935 -9.904143 -9.903074 -9.902808 -9.902182 -9.899959 -9.899745 -9.899373 -9.899127 -9.898553 -9.898259 -9.898068 -9.897882 -9.897169 -0.925533 -0.832791 -0.809145 -0.765346 -0.740418 -0.706351 -0.690560 -0.667458 -0.665236 -0.661489 -0.641191 -0.634192 -0.603433 -0.575541 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N 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 -0.266899 -0.102211 -0.608099 -0.069401 -0.562043 -0.531383 0.398983 0.418881 0.401044 0.419382 -0.357220 -0.494324 -0.503836 -0.493173 -0.503555 -0.243021 -0.241479 -0.240770 -0.240064 -0.242232 -0.383586 -0.629284 -0.628267 0.269337 0.264371 0.243783 0.234471 0.238619 0.203224 0.218488 0.253200 0.251589 0.248995 0.247149 0.226990 0.226084 0.226768 0.226153 0.204962 0.188260 0.209859 0.218554 0.230501 0.198135 0.222185 0.223071 0.227817 0.199992 0.00000 -9.91305 -9.90876 -9.90858 -9.90582 -9.90493 -9.90414 -9.90307 -9.90281 -9.90218 -9.89996 -9.89975 -9.89937 -9.89913 -9.89855 -9.89826 -9.89807 -9.89788 -9.89717 -0.92553 -0.83279 -0.80915 -0.76535 -0.74042 -0.70635 -0.69056 -0.66746 -0.66524 -0.66149 -0.64119 -0.63419 -0.60343 -0.57554 -0.55758 -0.53490 -0.53216 -0.53138 -0.52248 -0.51340 -0.47213 -0.45868 -0.45123 -0.43789 -0.43383 -0.42187 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13238 0.85939 0.94116 0.92298 0.96323 1.23309 1.21669 0.18288 0.42734 0.40507 1.15939 0.83098 0.83195 0.72260 0.89056 1.22587 0.89394 0.07231 0.42695 0.03843 1.17426 0.81386 0.71295 0.74665 0.89471 0.86853 0.88280 0.14664 0.12758 0.22108 1.17436 0.81403 0.72509 0.57545 0.85377 0.91483 0.83457 0.01860 0.16444 0.01350 1.17427 0.81390 0.71347 0.74118 0.88914 0.87360 0.87880 0.20970 0.14715 0.11986 1.17433 0.81416 0.72266 0.65202 0.85048 0.91293 0.87920 0.10586 0.21102 0.18533 1.17437 0.81378 0.75266 0.40114 0.84418 0.89548 0.85239 0.00204 -0.08853 -0.02038 1.17437 0.81375 0.75280 0.39375 0.88289 0.85758 0.85110 -0.13136 0.01442 -0.01516 1.17437 0.81378 0.75340 0.40079 0.84126 0.91117 0.83888 -0.00212 -0.10659 -0.01335 1.17437 0.81379 0.75336 0.38769 0.91246 0.84267 0.83776 -0.14677 0.02213 -0.00069 1.17443 0.81406 0.74364 0.64389 0.81636 0.90837 0.85558 0.06303 0.17233 0.14891 1.17438 0.81402 0.75090 0.56213 0.85481 0.91067 0.85271 0.23616 0.09624 0.21581 1.17437 0.81402 0.75005 0.56996 0.91017 0.85643 0.85214 0.17013 0.16844 0.21909 1.17437 0.81402 0.74989 0.56402 0.85282 0.91197 0.85456 0.23543 0.09576 0.22207 1.17437 0.81403 0.74956 0.56810 0.91088 0.85607 0.85278 0.16498 0.16637 0.22652 1.17441 0.81416 0.75376 0.53060 0.84085 0.91295 0.84971 0.13233 0.06243 0.16883 1.17441 0.81416 0.75393 0.53010 0.89428 0.86112 0.84786 0.00459 0.19137 0.16664 1.17441 0.81416 0.75392 0.53166 0.83761 0.92604 0.83953 0.11813 0.14740 0.09488 1.17441 0.81416 0.75381 0.53114 0.91493 0.85042 0.83813 0.13559 0.12599 0.09840 1.17443 0.81413 0.74749 0.59847 0.73049 0.91444 0.93497 0.02388 0.15719 0.14112 1.17434 0.81417 0.73331 0.62755 0.79726 0.90685 0.92577 0.03810 0.19423 0.15541 1.17431 0.81434 0.73498 0.68109 0.90725 0.92829 0.83492 0.19894 0.21216 0.12628 1.17430 0.81434 0.73427 0.68768 0.90746 0.91776 0.84842 0.19194 0.20743 0.13021 0.51350 0.20996 0.51636 0.22434 0.51642 0.23997 0.51508 0.25472 0.51568 0.24719 0.51539 0.28605 0.51293 0.27561 0.51624 0.23805 0.51655 0.23846 0.51679 0.24209 0.51683 0.24382 0.51630 0.26039 0.51633 0.26112 0.51631 0.26094 0.51638 0.26104 0.51325 0.28222 0.51719 0.29976 0.50993 0.29564 0.51451 0.26731 0.51390 0.25881 0.50907 0.30286 0.51317 0.26618 0.51545 0.26271 0.51318 0.26409 0.50812 0.30326 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 O N 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 -0.284202 -0.092979 -0.589067 -0.088657 -0.561076 -0.507979 0.372879 0.405864 0.388397 0.403232 -0.340609 -0.467827 -0.484795 -0.474912 -0.483651 -0.240047 -0.238461 -0.237748 -0.236984 -0.236608 -0.366985 -0.612547 -0.613807 0.276544 0.259298 0.243613 0.230197 0.237122 0.198567 0.211458 0.245709 0.244993 0.241122 0.239346 0.223306 0.222556 0.222749 0.222580 0.204532 0.183053 0.194432 0.218178 0.227296 0.188072 0.220650 0.221837 0.222738 0.188621 0.00000 -4.67503000e-01 -2.31228181e-02 -5.04587082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1883 -0.0588 -1.2825 1.7494 -125.4802 -134.8740 -130.8059 3.1138 -5.6667 -2.7320 4.9065 -4.4873 -0.4192 3.1138 -5.6667 -2.7320 19.6448 33.0294 5.5722 45.7313 -33.0356 -18.6237 6.2350 0.9855 24.2057 -15.4775 -8961.0782 -2481.9782 -1133.0750 33.0407 -106.0090 8.3583 -11.8486 -24.4491 -9.5444 -2029.7455 -1768.4777 -597.5041 -60.1919 24.7578 -28.5321 0 -943.9049962 5.447E-9 7.567E-6 3.6478521,-3.3361888,-0.3116633,2.3150289,-4.2130562,-2.0311381 C01 [X(C21H25N1O1)] -0.467503 -0.0231228 -0.5045871 @ -0.000007427 -0.000003305 0.000002831 0.000002680 0.000021918 -0.000013571 0.000015548 -0.000000782 0.000005585 -0.000028255 -0.000004350 0.000007903 0.000015860 0.000006575 0.000010809 -0.000004279 0.000019668 -0.000020040 0.000010191 -0.000003281 -0.000002892 0.000001349 0.000006869 -0.000005558 -0.000003576 -0.000006113 0.000001437 -0.000013793 0.000004835 -0.000008170 0.000012354 -0.000003236 -0.000018356 -0.000006130 0.000004526 0.000008762 0.000003819 -0.000011069 0.000000137 -0.000000673 0.000008706 0.000000579 0.000005323 -0.000004620 -0.000005014 -0.000000467 -0.000004112 0.000005409 -0.000003610 -0.000000065 -0.000004649 0.000000182 0.000000019 0.000001822 0.000003796 0.000004028 -0.000014294 -0.000013782 0.000001021 0.000014496 0.000009935 -0.000000084 0.000005288 -0.000000717 -0.000027440 0.000009515 -0.000007645 -0.000018716 0.000005578 -0.000000836 -0.000003932 0.000000098 0.000002445 0.000010148 -0.000004989 -0.000002286 0.000006902 -0.000000430 -0.000001385 0.000001811 -0.000003046 -0.000000316 0.000006106 -0.000002333 -0.000001380 0.000004041 -0.000000380 0.000003002 -0.000008110 0.000010605 0.000004151 -0.000006705 0.000000608 0.000003227 -0.000000245 -0.000007872 -0.000002780 0.000000347 0.000004670 -0.000003125 0.000006017 -0.000003871 0.000001804 -0.000001794 0.000005364 0.000005143 -0.000002744 -0.000011524 -0.000003182 -0.000000137 0.000009200 -0.000000393 -0.000000855 -0.000007475 0.000004349 -0.000001878 -0.000002932 -0.000003248 -0.000001284 0.000003434 0.000006883 0.000000534 -0.000003930 -0.000007139 -0.000005161 0.000005016 0.000002727 -0.000003087 0.000007851 0.000002595 0.000001323 0.000002848 0.000002616 -0.000003325 0.000005586 -0.000003751 0.000004535 0.000001049 0.000001083 0.000001170 0.000007293 -0.000000886 0.000005329 -0.000002451 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,21,20,6,11,4,9,10,7,8,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5s7;s5s8;s1s4;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000202824 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,21,20,6,11,4,9,10,7,8,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5s7;s5s8;s1s4;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31514.inp" -scrdir="/scratch/" chk=000202824-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 000202824 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 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000057 0.000014 0.021926 0.008427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.961388e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.1624320367 280 652 280 83 83 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 48 48 48 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,21,20,6,11,4,9,10,7,8,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5s7;s5s8;s1s4;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.747440 0.000000 2.964454 6.490758 0.000000 2.429400 6.170302 1.584212 0.000000 4.858726 8.507862 2.623519 2.575911 0.000000 3.831418 7.479681 2.566746 1.567873 1.577996 0.000000 3.695495 6.929753 1.525188 2.501743 2.460448 2.887736 0.000000 4.300745 7.860191 1.526036 2.477791 2.460591 2.902210 2.466161 0.000000 4.663205 8.031843 2.463573 2.920738 1.526765 2.480102 1.422882 2.845697 0.000000 5.151715 8.843232 2.463821 2.894967 1.526953 2.491012 2.850056 1.422627 2.467894 0.000000 1.467344 4.932976 2.585645 1.533782 3.720903 2.557692 3.066390 3.868067 3.652033 4.342030 0.000000 4.068514 6.667655 2.619819 3.641714 3.783594 4.179552 1.408071 3.659927 2.453854 4.179047 3.745098 0.000000 5.064936 8.384521 2.620060 3.613385 3.783622 4.200615 3.656689 1.407638 4.170770 2.453632 4.947347 4.623049 0.000000 5.720565 8.799365 3.786474 4.219480 2.622449 3.619693 2.455820 4.172175 1.407778 3.659253 4.679870 2.842106 5.420731 0.000000 6.459422 10.153768 3.786598 4.187869 2.622243 3.635643 4.175726 2.455384 3.656843 1.407457 5.678875 5.429693 2.842224 4.619298 0.000000 5.252003 7.580150 3.890268 4.750315 4.341236 4.943548 2.441478 4.764624 2.822235 4.975127 4.756977 1.417699 5.776121 2.455527 6.117966 0.000000 6.395490 9.763732 3.890611 4.715569 4.341206 4.966887 4.763752 2.440959 4.967414 2.821872 6.158638 5.780166 1.417887 6.110013 2.455540 6.787044 0.000000 5.969849 8.595257 4.342398 4.983050 3.891832 4.719113 2.824421 4.969845 2.440484 4.767060 5.153151 2.455859 6.111534 1.417795 5.777184 1.414592 6.929244 0.000000 6.993004 10.566712 4.342474 4.946624 3.891685 4.740169 4.971610 2.823694 4.761720 2.440038 6.465275 6.119278 2.455781 5.773066 1.417887 6.934463 1.414337 6.784978 0.000000 1.467551 2.501336 4.318763 3.766290 6.074590 4.993676 4.767482 5.726952 5.717841 6.534968 2.438646 4.824082 6.495061 6.572873 7.872506 5.817345 7.845572 6.615851 8.450112 0.000000 2.410889 1.482347 5.108847 4.831652 7.229440 6.232825 5.711862 6.426753 6.847010 7.449938 3.753681 5.620013 6.920142 7.751428 8.732277 6.697818 8.291072 7.684640 9.102730 1.535475 0.000000 4.838859 1.477009 7.331110 7.247483 9.558372 8.647805 7.780822 8.640361 9.000921 9.750430 6.144721 7.370418 8.990025 9.759883 11.027176 8.285167 10.367567 9.435330 11.304054 3.787895 2.460170 0.000000 4.416768 1.477547 7.347345 6.740572 9.152508 7.941255 7.877132 8.669919 8.849159 9.556553 5.445603 7.780268 9.229893 9.646159 10.838653 8.682581 10.559035 9.569882 11.294414 3.135852 2.471364 2.443539 0.000000 2.588886 5.794546 1.101446 2.214917 3.724939 3.526525 2.200983 2.205578 3.423666 3.426372 2.795380 2.793053 2.798990 4.640615 4.644233 4.198196 4.204182 4.946003 4.950850 3.889995 4.388472 6.487869 6.756687 0.000000 2.614183 6.250526 2.180216 1.105756 3.273160 2.205207 3.443728 2.657801 3.889824 3.208194 2.146236 4.573410 3.456993 5.239166 4.290992 5.769396 4.482054 6.045045 4.827740 3.996630 4.856408 7.285952 6.702843 2.528500 0.000000 5.836172 9.454885 3.727165 3.542932 1.103810 2.224282 3.421150 3.421385 2.200145 2.200702 4.590802 4.637525 4.637810 2.791890 2.792223 4.943391 4.943709 4.196970 4.197353 6.987960 8.217267 10.557004 10.032409 4.828526 4.174139 0.000000 3.992331 7.390098 3.295491 2.215603 2.196459 1.106911 3.249940 3.895803 2.708133 3.451547 2.545697 4.333844 5.240279 3.513932 4.575846 4.879831 6.042856 4.540470 5.768289 4.895145 6.289115 8.649151 7.775047 4.186169 2.978226 2.547267 0.000000 4.426862 8.051616 3.337237 2.211966 2.206826 1.104356 3.905752 3.327300 3.449172 2.769421 3.245667 5.239505 4.431334 4.554616 3.585031 6.027971 4.982379 5.744829 4.631517 5.601646 6.789674 9.243907 8.368832 4.232148 2.335394 2.537832 1.785305 0.000000 2.121397 5.115165 3.553438 2.183194 4.204533 2.777893 4.042802 4.659131 4.376329 4.944876 1.114095 4.773017 5.734102 5.330195 6.194004 5.665579 6.845596 5.908351 7.042411 2.700289 4.089224 6.454965 5.324686 3.828635 2.508716 4.905997 2.530651 3.189151 0.000000 2.124907 5.106355 2.835892 2.188948 3.706935 2.831887 2.722406 4.220676 3.248037 4.573977 1.113021 3.132446 5.416282 4.012829 5.961119 3.922133 6.634137 4.303487 6.862855 2.698135 4.095828 6.303588 5.736327 3.125668 3.082302 4.509600 2.527340 3.737330 1.804424 0.000000 3.819995 6.000114 2.878232 3.974553 4.635545 4.841473 2.175388 4.019764 3.448305 4.831860 3.907144 1.096300 4.753887 3.938396 6.077814 2.187121 6.018386 3.450576 6.584609 4.455660 4.986069 6.542261 7.227415 2.609086 4.762148 5.576687 5.054270 5.858372 4.987632 3.415933 0.000000 4.873970 7.870304 2.879677 3.953905 4.636425 4.864010 4.014295 2.175993 4.822712 3.448669 5.077283 4.749353 1.096394 6.066312 3.938617 6.008948 2.186717 6.572410 3.450149 6.232871 6.422183 8.329796 8.776419 2.616682 3.709925 5.577623 5.854833 5.153511 5.921266 5.589833 4.623785 0.000000 6.578752 9.719146 4.641234 4.886103 2.885640 3.966708 3.451483 4.824650 2.177787 4.017487 5.408780 3.938743 6.066290 1.096637 4.745505 3.449608 6.570522 2.185805 6.005484 7.430061 8.683008 10.740612 10.483484 5.581624 5.855535 2.612210 3.765717 4.740644 5.907317 4.779610 5.035031 6.827910 0.000000 7.228355 10.958108 4.641398 4.857025 2.885483 3.979034 4.829478 3.451197 4.017310 2.177708 6.290701 6.076787 3.938918 4.748682 1.096694 6.581302 3.449639 6.013087 2.185988 8.598687 9.566716 11.902007 11.587154 5.584708 5.022997 2.612619 4.769186 3.815665 6.693889 6.499945 6.840325 5.035311 4.618069 0.000000 5.849128 7.689222 4.793560 5.687632 5.436595 5.988124 3.434879 5.717118 3.918211 6.024683 5.530204 2.182002 6.624236 3.446903 7.145512 1.095993 7.659919 2.178275 7.889569 6.217866 6.961761 8.261535 8.869675 4.924668 6.684254 6.027626 5.876141 7.081452 6.440410 4.647301 2.518725 6.739758 4.352862 7.625077 0.000000 7.130480 10.314723 4.793876 5.652464 5.436552 6.013121 5.715290 3.434354 6.015871 3.917835 7.048817 6.627156 2.182098 7.135632 3.446937 7.658042 1.095980 7.882015 2.178113 8.558763 8.847504 10.804141 11.124273 4.930990 5.313426 6.027932 7.098606 5.983529 7.740826 7.571155 6.748945 2.517847 7.612179 4.352909 8.465955 0.000000 6.963188 9.392505 5.437818 6.030197 4.795998 5.658461 3.920406 6.018220 3.434125 5.718524 6.127216 3.447335 7.136876 2.182133 6.623467 2.178623 7.881500 1.096011 7.655171 7.500369 8.579832 10.215886 10.362028 6.030171 7.102716 4.924061 5.373170 6.651623 6.816403 5.211511 4.354390 7.614000 2.516445 6.742266 2.505611 8.821783 0.000000 8.063187 11.632338 5.437896 5.992138 4.795877 5.679809 6.020587 3.919680 5.713529 3.433727 7.519536 7.145935 3.447204 6.619849 2.182220 7.888287 2.178248 7.656240 1.096008 9.523831 10.163003 12.356354 12.337661 6.035127 5.825364 4.924516 6.681811 5.461635 8.047593 7.924041 7.627980 4.353698 6.734674 2.516654 8.831379 2.505249 8.461132 0.000000 2.131725 2.748914 4.504471 4.119306 6.118666 5.193531 4.589945 6.004784 5.516436 6.736178 2.722092 4.388710 6.884270 6.164125 8.123950 5.183236 8.253415 6.016527 8.796593 1.110624 2.178630 3.961507 3.556727 4.149532 4.603358 6.991788 4.944292 5.953992 3.095112 2.505068 4.038311 6.671832 7.038329 8.803460 5.463331 9.018109 6.810877 9.885895 0.000000 2.118353 2.803345 4.970778 4.088691 6.397488 5.125895 5.452827 6.305599 6.214048 6.968808 2.685069 5.657486 7.131472 7.055334 8.273224 6.576495 8.417204 7.218359 8.922198 1.112568 2.203497 4.241027 2.880879 4.696675 4.221784 7.214739 4.898787 5.589195 2.465030 3.044614 5.423089 6.954613 7.806770 8.919608 7.030771 9.159160 8.070070 9.970065 1.801337 0.000000 2.614277 2.173236 5.242676 4.870449 7.391656 6.317104 6.107307 6.393942 7.217586 7.457067 3.997942 6.217327 6.739003 8.259767 8.650972 7.408009 8.046118 8.342881 8.909889 2.173404 1.118819 2.924014 2.694723 4.499275 4.639381 8.386208 6.501148 6.715785 4.228629 4.598453 5.613815 6.193634 9.162232 9.514168 7.769015 8.525554 9.297665 9.931267 3.097265 2.557881 0.000000 2.615839 2.111232 4.805707 4.882215 7.133522 6.347697 5.343606 6.105646 6.608767 7.236270 3.995823 5.086172 6.499676 7.489563 8.507465 6.191939 7.896072 7.306817 8.794557 2.146869 1.105212 2.544617 3.397366 3.943580 4.982900 8.172043 6.500720 6.998570 4.588151 4.226675 4.300261 5.909648 8.489438 9.398205 6.375787 8.403130 8.204450 9.857795 2.484853 3.091906 1.787877 0.000000 4.839976 2.122545 7.006662 7.153182 9.320616 8.572660 7.349555 8.309543 8.634966 9.463450 6.143831 6.792473 8.622092 9.338584 10.737783 7.670864 10.010410 8.904562 10.981484 3.951333 2.688264 1.104355 3.397887 6.111662 7.282526 10.343152 8.618087 9.257202 6.629864 6.197598 5.879991 7.927102 10.361942 11.637315 7.559106 10.428617 9.662776 12.035931 3.954926 4.642034 3.307327 2.306114 0.000000 5.166013 2.181629 7.612774 7.528570 9.932282 8.992088 8.248091 8.806473 9.496139 9.981567 6.559495 7.951475 9.006571 10.367641 11.190397 8.979843 10.336507 10.132938 11.348797 4.301484 2.816161 1.120271 2.791958 6.709625 7.407732 10.956426 9.100418 9.495642 6.848227 6.880834 7.100512 8.270419 11.352482 12.106587 9.019781 10.680449 10.972797 12.367583 4.704984 4.705505 2.849933 2.907196 1.800243 0.000000 5.765198 2.120216 8.314591 8.184366 10.460619 9.527806 8.668374 9.664589 9.852796 10.736552 6.989286 8.181894 10.061066 10.526329 12.037638 8.986474 11.446308 10.128995 12.359504 4.575880 3.409828 1.105190 2.667172 7.507298 8.266118 11.430656 9.441109 10.137499 7.224169 7.064494 7.367944 9.416358 11.490741 12.887352 8.879273 11.898126 10.841519 13.419143 4.611279 4.892209 3.909011 3.575860 1.786992 1.798064 0.000000 4.101557 2.131611 7.054564 6.255457 8.604254 7.311871 7.542111 8.381480 8.375823 9.133244 4.888939 7.557700 9.069000 9.147091 10.418872 8.411103 10.369926 9.163706 10.983203 2.811586 2.722431 3.402386 1.103340 6.615002 6.257678 9.413161 7.046692 7.700240 4.590608 5.173085 7.149758 8.739948 9.910701 11.091979 8.682573 11.014520 9.941342 12.021575 3.235785 2.206906 2.968173 3.767885 4.232611 3.819695 3.657116 0.000000 5.423629 2.119398 8.331638 7.749246 10.101515 8.905846 8.758321 9.692881 9.721983 10.566728 6.397163 8.552685 10.273587 10.429265 11.870643 9.355198 11.618086 10.259716 12.352467 4.064407 3.417243 2.660009 1.104695 7.739236 7.766742 10.960704 8.665584 9.362654 6.255475 6.577014 7.977991 9.807661 11.261492 12.605026 9.446143 12.185012 10.985081 13.403663 4.279628 3.797609 3.739838 4.215853 3.653034 3.101907 2.403849 1.782438 0.000000 4.719241 2.175666 7.614833 6.979039 9.490033 8.233413 8.333661 8.822670 9.324896 9.758795 5.830338 8.355359 9.252622 10.237650 10.971335 9.370306 10.530690 10.258342 11.322427 3.669605 2.813825 2.789440 1.120611 6.979011 6.762650 10.388596 8.178202 8.546694 5.672009 6.301503 7.781606 8.745935 11.073503 11.752093 9.620817 11.018580 11.110722 12.331240 4.326166 3.384704 2.575116 3.729623 3.810118 2.673470 3.115525 1.798843 1.800697 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,21,20,6,11,4,9,10,7,8,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5s7;s5s8;s1s4;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059857 0.1305030 0.1141229 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= 17766 NPrTT= 89811 LenC2= 15109 LenP2D= 47122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.41D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.577784133030 -943.697214433420 -0.119430300390 -943.894988585513 -0.197774152094 -943.895504863959 -0.000516278446 -943.904540935705 -0.009036071747 -943.905138113105 -0.000597177399 -943.905184633330 -0.000046520225 -943.905190862397 -0.000006229066 -943.904981151097 0.000209711300 -943.904981403387 -0.000000252290 -943.904981403201 0.000000000185 -943.904981810143 -0.000000406942 -943.904981818155 -0.000000008012 -943.904981818785 -0.000000000629 -943.904981819047 -0.000000000262 -943.904981819016 0.000000000031 -943.904981819 16 9.389535453601e+02 -5.910390274565e+03 2.169369315349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945446. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.63D+02 7.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 9.53D+01 1.74D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.36D-01 4.24D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.68D-05 6.15D-04. 79 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.92D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.60D-12 9.70D-08. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.66D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.310 16.772 236.529 -20.525 8.423 188.277 407.837 18.340 420.450 -72.224 31.061 353.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5510.500S Tue Nov 7 08:37:35 2017 -18.75556 -13.98856 -9.93550 -9.93385 -9.91431 -9.91305 -9.90876 -9.90858 -9.90582 -9.90493 -9.90414 -9.90307 -9.90281 -9.90218 -9.89996 -9.89975 -9.89937 -9.89913 -9.89855 -9.89826 -9.89807 -9.89788 -9.89717 -0.92553 -0.83279 -0.80914 -0.76535 -0.74042 -0.70635 -0.69056 -0.66746 -0.66524 -0.66149 -0.64119 -0.63419 -0.60343 -0.57554 -0.55758 -0.53490 -0.53216 -0.53138 -0.52248 -0.51340 -0.47213 -0.45868 -0.45123 -0.43789 -0.43383 -0.42187 -0.40946 -0.40277 -0.40114 -0.39566 -0.38898 -0.38763 -0.38544 -0.38070 -0.36956 -0.35775 -0.35637 -0.35041 -0.34533 -0.33945 -0.33146 -0.33046 -0.32173 -0.32123 -0.31353 -0.30879 -0.30442 -0.30085 -0.29722 -0.29061 -0.28547 -0.26963 -0.26489 -0.25796 -0.21635 -0.21544 -0.21441 -0.20233 -0.19843 -0.15868 -0.03645 -0.03543 -0.02129 -0.01796 0.04903 0.07824 0.09138 0.09511 0.09789 0.10162 0.10504 0.10799 0.11320 0.11483 0.11655 0.12074 0.12411 0.12599 0.13119 0.13611 0.13847 0.14130 0.14660 0.14733 0.15213 0.15755 0.15916 0.16186 0.16492 0.16692 0.17058 0.18675 0.18789 0.19310 0.19380 0.19674 0.20198 0.20266 0.20991 0.21265 0.22128 0.22614 0.22810 0.23124 0.23709 0.24214 0.25145 0.25690 0.26596 0.26839 0.27225 0.27536 0.27970 0.28491 0.29147 0.29913 0.30450 0.30993 0.31377 0.31922 0.32632 0.33103 0.33387 0.33792 0.34544 0.35043 0.35451 0.35598 0.35793 0.36868 0.37403 0.37422 0.37811 0.37852 0.38241 0.38393 0.38609 0.38965 0.39904 0.40467 0.41165 0.41984 0.42204 0.42557 0.43226 0.44105 0.45380 0.46012 0.46466 0.47827 0.48175 0.48790 0.49106 0.49265 0.49841 0.50389 0.52571 0.53642 0.54153 0.54269 0.55502 0.57114 0.59200 0.59981 0.60879 0.61369 0.62263 0.63522 0.64099 0.64918 0.65172 0.67799 0.68263 0.69081 0.69990 0.72913 0.73335 0.74412 0.75305 0.76910 0.77568 0.81291 0.83954 0.84682 0.85986 0.86915 0.91009 0.91221 0.92694 0.93060 0.93569 0.93877 0.94035 0.94998 0.95953 0.97214 0.97671 0.99250 1.01282 1.02987 1.03430 1.03875 1.04179 1.05679 1.06908 1.08103 1.09485 1.11608 1.12154 1.12947 1.13156 1.13407 1.14487 1.14938 1.16009 1.19095 1.20635 1.21311 1.22287 1.26282 1.27226 1.27731 1.28304 1.31478 1.32840 1.33363 1.35848 1.38306 1.42579 1.48059 1.49150 1.50228 1.67976 1.79567 22.30333 22.41550 22.49917 22.51727 22.54890 22.56860 22.57706 22.58815 22.59372 22.60197 22.61867 22.64397 22.67565 22.68619 22.70992 22.71393 22.71544 22.71956 22.76831 22.81331 22.82337 31.51881 41.55233 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 O N 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 -0.284206 -0.092976 -0.589019 -0.088655 -0.561115 -0.507964 0.372843 0.405866 0.388445 0.403217 -0.340618 -0.467825 -0.484790 -0.474917 -0.483644 -0.240051 -0.238463 -0.237754 -0.236983 -0.236597 -0.366999 -0.612549 -0.613804 0.276536 0.259297 0.243619 0.230192 0.237115 0.198568 0.211456 0.245709 0.244992 0.241123 0.239344 0.223308 0.222557 0.222751 0.222580 0.204530 0.183054 0.194435 0.218180 0.227297 0.188073 0.220651 0.221836 0.222737 0.188620 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 O N C C C C C C C C C C C C C C C C C C C C C -0.284206 -0.092976 -0.312483 0.170642 -0.317496 -0.040658 0.372843 0.405866 0.388445 0.403217 0.069406 -0.222116 -0.239799 -0.233794 -0.244299 -0.016743 -0.015907 -0.015003 -0.014403 0.150987 0.045616 0.023472 0.019389 0.00000 4.66293630e-01 -2.09195628e-02 5.05752289e-01 2.55309973e+02 1.67717538e+01 2.36529430e+02 -2.05254958e+01 8.42291609e+00 1.88277244e+02 -10.3493 -0.0006 -0.0005 0.0008 4.8516 9.3237 20.0410 25.4323 34.3202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6281 25.1097 33.8291 57.9793 69.1959 77.4841 102.7654 128.8634 136.3540 140.9403 154.1231 199.1766 216.1305 223.4735 234.5320 269.6829 307.3138 321.3561 347.3881 348.5709 368.5144 389.3989 413.7178 425.9228 449.1497 468.6733 482.9309 506.0911 520.3317 551.2351 577.7611 605.4819 622.6506 641.4552 710.9885 752.2657 756.6961 760.9780 773.0398 784.1554 797.3666 809.6864 818.0440 830.2684 845.4283 874.5664 879.4983 900.0469 918.5666 927.6651 942.2894 943.4590 959.2933 982.4352 983.2419 1011.9975 1022.8176 1023.3904 1028.0692 1034.4904 1051.2447 1058.7082 1068.3231 1075.8178 1088.3721 1096.1663 1108.7060 1119.0149 1139.6884 1157.4049 1167.0031 1169.4073 1170.7932 1172.0344 1173.1988 1189.3334 1197.7717 1206.4715 1214.6150 1218.7606 1221.1971 1237.3895 1265.6961 1271.2708 1280.8002 1285.9597 1295.0682 1318.1398 1319.8094 1332.1440 1339.0632 1364.1046 1392.6912 1395.7861 1403.9987 1420.5554 1443.5703 1443.6148 1451.0700 1461.5777 1462.6910 1463.4689 1466.2793 1468.5639 1476.1785 1478.3342 1482.0380 1485.7268 1490.9572 1592.3235 1598.0103 1612.2217 1620.6930 2846.1298 2856.1760 2878.1571 2910.1272 2933.0426 2962.6880 2989.3821 2989.7088 3018.3669 3021.3478 3027.6114 3044.9805 3045.4884 3059.4521 3074.9180 3077.6738 3085.2323 3116.3367 3116.9655 3123.4942 3124.1855 3137.2904 3138.0089 3157.5548 3158.2237 4.4581 2.6448 4.3397 4.2999 4.3090 1.8994 3.7114 3.8975 3.7749 3.8438 3.4947 3.0096 2.2588 1.1781 1.4733 2.2036 3.5521 3.0491 3.6771 2.6509 4.3014 2.7782 3.0408 3.7565 3.1889 3.2930 3.5351 4.3679 4.2247 3.6162 3.7567 4.0222 4.6030 6.4457 4.9631 1.7010 2.9514 1.4890 2.7424 3.7691 2.7614 1.6793 2.0876 2.4315 3.0563 1.4622 1.6995 3.0073 2.7580 3.0646 1.4447 1.4960 2.8971 1.3172 1.3185 2.2141 2.2713 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