Gaussian 09 GINC-KIMIK2029 CBGUSER 000044745 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:15,16,23,10,11,6,7,21,22,18,20,14,19,4,5,12,13,9,17,8,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ONN2CCCCC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2s3;s8;s6;s7;s9;s12;s9;s10;s11;s1s13;s12;s14s17;s13;s18;s20s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27269.inp" -scrdir="/scratch/" chk=000044745.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 000044745 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 23 23 17 23 4 5 8 8 46 6 24 25 7 26 27 10 28 29 11 30 31 9 12 14 15 32 33 16 34 35 13 18 17 20 19 36 37 38 39 40 41 42 19 21 43 44 22 45 22 47 48 49 50 51 1.3658 1.4245 1.4603 1.4607 1.414 1.3144 1.0203 1.5264 1.0953 1.0975 1.5263 1.0948 1.0975 1.5308 1.0973 1.0972 1.5308 1.0947 1.097 1.4601 1.4044 1.3951 1.5208 1.096 1.096 1.5209 1.0961 1.0961 1.4153 1.4044 1.4044 1.4044 1.3917 1.0872 1.0947 1.0946 1.0947 1.0947 1.0945 1.0946 1.3952 1.3952 1.0873 1.0868 1.3951 1.0875 1.3919 1.0861 1.086 1.0935 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 5 8 2 2 2 6 6 24 2 2 2 7 7 26 4 4 4 10 10 28 5 5 5 11 11 30 2 2 3 8 8 12 6 6 6 15 15 32 7 7 7 16 16 34 9 9 13 12 12 17 9 9 19 10 10 10 37 37 38 11 11 11 40 40 41 1 1 13 12 12 21 14 14 17 13 13 22 18 18 22 20 20 21 1 1 1 49 49 50 1 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 8 8 46 6 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 3 9 9 12 14 14 15 32 33 32 33 33 16 34 35 34 35 35 13 18 18 17 20 20 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 13 19 19 21 43 43 17 44 44 22 45 45 22 47 47 21 48 48 49 50 51 50 51 51 116.8997 115.1548 122.3657 122.4026 111.4079 110.7729 111.8853 109.8786 111.2038 108.4278 104.4328 110.7682 111.8099 109.6668 110.2576 109.1797 104.9774 112.6737 109.5453 109.6436 109.3328 109.1768 106.2641 112.6752 110.3423 109.7573 109.0745 108.8017 105.9559 122.8653 121.0984 116.0347 122.4331 116.8873 120.6795 111.4077 109.8125 109.7564 109.0825 109.4029 107.2843 111.413 109.8226 109.7175 109.1054 109.3778 107.311 119.2737 121.4513 119.275 119.2773 119.2743 121.4484 120.0472 120.8415 119.1103 111.0209 110.2479 110.9814 108.0706 108.3246 108.0898 110.9803 110.2372 111.0236 108.0931 108.3229 108.0785 121.3713 117.954 120.6747 120.6826 121.7047 117.6128 120.0476 119.5421 120.4102 120.6836 121.3472 117.9682 120.0423 119.9652 119.9924 120.0422 119.962 119.9958 108.2575 110.312 111.1745 108.5525 108.5691 109.9035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 17 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 46 46 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 3 3 8 8 14 14 8 8 12 12 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 9 9 18 18 9 9 13 13 12 12 20 20 12 12 17 17 9 9 36 36 1 1 13 13 12 12 43 43 13 13 45 45 18 18 47 47 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 17 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 13 19 49 50 51 6 24 25 6 24 25 7 26 27 7 26 27 3 9 3 9 2 9 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 12 14 12 14 13 18 13 18 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 20 17 20 21 43 21 43 1 19 1 19 22 45 22 45 17 44 17 44 14 44 14 44 22 47 22 47 21 48 21 48 20 48 20 48 90.009 -89.9931 -175.731 65.6251 -56.5613 90.5725 -144.7294 -29.207 -92.5476 32.1505 147.673 84.3261 -152.2652 -36.2488 -92.5526 30.8562 146.8725 3.8288 -176.6457 -179.5164 0.0091 1.2739 -178.2739 -178.0853 59.9744 -56.2745 56.8308 -65.1095 178.6415 -57.4405 -179.3808 64.3702 -178.0855 59.7311 -56.6723 57.6159 -64.5675 179.0291 -57.2215 -179.4049 64.1918 177.3144 56.3508 -61.3564 -60.6253 178.411 60.7039 55.2399 -65.7238 176.569 177.3104 56.3076 -61.4149 -59.7944 179.2028 61.4803 55.3556 -65.6472 176.6303 -89.4953 90.4527 90.0612 -89.9909 179.9413 -0.054 -0.0047 180.0 -179.9396 0.4414 0.0093 -179.6097 -60.4404 179.8276 60.0971 60.9492 -58.7827 -178.5133 178.0247 58.2927 -61.4379 60.0967 179.8237 -60.4397 -178.4823 -58.7553 60.9813 -61.3758 58.3512 178.0878 -0.0054 -179.9899 179.9899 0.0054 179.9961 0.0612 0.0009 -179.9341 -179.9909 0.0112 -0.0068 179.9953 -0.0092 -179.6289 -179.9933 0.387 -0.0036 -179.881 179.622 -0.2554 179.9953 -0.1283 -0.0067 179.8696 -0.0036 179.9954 179.9339 -0.0671 0.0065 -179.9119 179.6388 -0.2797 -0.0001 179.9184 -179.999 -0.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16391 LenP2D= 50292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00269 0.00331 0.00393 0.00411 0.00466 0.00491 0.00675 0.00746 0.01031 0.01424 0.01512 0.01917 0.02000 0.02006 0.02049 0.02095 0.02101 0.02120 0.02157 0.02165 0.02172 0.02172 0.02180 0.02250 0.02336 0.02442 0.02887 0.03542 0.03560 0.03582 0.03592 0.03656 0.03851 0.04304 0.04617 0.04869 0.04873 0.04881 0.04981 0.05482 0.05542 0.05549 0.05550 0.05613 0.05631 0.08224 0.08271 0.08392 0.08406 0.09648 0.09755 0.10323 0.10755 0.12082 0.12211 0.12235 0.12298 0.13089 0.13276 0.14670 0.15787 0.15991 0.15995 0.15997 0.16001 0.16002 0.16003 0.16004 0.16019 0.16042 0.16078 0.16283 0.16496 0.16677 0.16875 0.21188 0.21438 0.21985 0.22004 0.22153 0.22228 0.22370 0.22665 0.22765 0.22905 0.24377 0.24513 0.24691 0.25056 0.25194 0.25443 0.29344 0.29373 0.29728 0.29738 0.30135 0.30294 0.30740 0.31065 0.33940 0.33953 0.33995 0.34026 0.34054 0.34113 0.34123 0.34127 0.34161 0.34200 0.34266 0.34274 0.34279 0.34281 0.34293 0.34300 0.34368 0.34399 0.34435 0.34669 0.34982 0.35117 0.35140 0.35245 0.35272 0.35312 0.35584 0.36729 0.37280 0.38659 0.39531 0.41160 0.41667 0.42503 0.43133 0.43904 0.44497 0.44872 0.45572 0.45861 0.46143 0.46753 0.47020 0.49801 0.52605 0.62575 0.66007 RFO step: Lambda=-4.90917076D-08. 1 2 3 0.00173009 0.00000219 0.00000000 0.00000122 0.00000016 0.00000016 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.65083 2.76706 2.79545 2.80390 2.66999 2.50138 1.96662 2.92598 2.10315 2.08830 2.92587 2.08206 2.09456 2.91953 2.09200 2.09430 2.92084 2.09470 2.09664 2.84984 2.73579 2.64136 2.91770 2.09700 2.09681 2.91774 2.09715 2.09552 2.73872 2.71449 2.72865 2.70548 2.69311 2.06823 2.09030 2.08891 2.09013 2.09028 2.08903 2.09085 2.64459 2.63960 2.06870 2.06628 2.63989 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0.00129 0.00121 0.00120 0.00149 0.00141 0.00140 0.00142 0.00135 0.00133 0.00056 0.00058 0.00051 0.00067 0.00069 0.00062 0.00070 0.00072 0.00064 0.00071 0.00075 0.00076 0.00083 0.00087 0.00088 0.00076 0.00080 0.00081 0.00158 0.00156 0.00156 0.00155 0.00153 0.00153 0.00160 0.00158 0.00158 -0.00145 -0.00126 -0.00142 -0.00123 0.00025 0.00031 0.00007 0.00013 -0.00020 -0.00015 -0.00001 0.00004 0.00025 0.00024 0.00026 0.00016 0.00016 0.00018 0.00015 0.00015 0.00017 0.00114 0.00115 0.00115 0.00113 0.00114 0.00114 0.00115 0.00116 0.00116 -0.00002 -0.00005 -0.00008 -0.00010 0.00000 -0.00002 0.00006 0.00004 0.00002 -0.00008 0.00004 -0.00006 0.00009 0.00001 0.00006 -0.00002 -0.00009 -0.00006 -0.00014 -0.00011 0.00003 0.00000 0.00014 0.00011 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00003 0.00000 -0.00005 -0.00002 2.65073 2.76703 2.79538 2.80380 2.66986 2.50133 1.96661 2.92594 2.10312 2.08831 2.92594 2.08204 2.09458 2.91954 2.09203 2.09430 2.92084 2.09468 2.09662 2.84998 2.73579 2.64131 2.91767 2.09701 2.09681 2.91773 2.09714 2.09553 2.73866 2.71451 2.72868 2.70551 2.69316 2.06822 2.09030 2.08892 2.09013 2.09027 2.08903 2.09086 2.64458 2.63958 2.06870 2.06629 2.63988 2.06630 2.70023 2.07096 2.07034 2.07837 2.09212 2.09252 2.05076 2.03373 2.07248 2.12890 1.98396 1.97613 1.93626 1.87919 1.91182 1.90556 1.85012 1.98319 1.90488 1.88971 1.90560 1.91374 1.86288 1.95616 1.91527 1.89987 1.91340 1.91524 1.86145 1.95754 1.89832 1.91760 1.91480 1.91006 1.86311 2.20402 2.05336 2.02579 2.15144 2.05347 2.07625 1.96678 1.91127 1.90664 1.91066 1.90990 1.85524 1.96789 1.90856 1.90655 1.91041 1.91179 1.85524 2.08496 2.14099 2.05692 2.07800 2.09203 2.11302 2.13468 2.06370 2.08462 1.93769 1.94521 1.93636 1.88146 1.87846 1.88197 1.93660 1.94533 1.93751 1.88165 1.87825 1.88178 2.00698 2.17091 2.10524 2.11630 2.06709 2.09975 2.08651 2.07737 2.11929 2.10583 2.06506 2.11225 2.10217 2.09229 2.08871 2.09297 2.09761 2.09257 1.83578 1.93983 1.94127 1.91681 1.91647 1.91242 -3.11592 0.01497 3.13934 1.06591 -1.07007 2.13103 -1.99435 0.02283 -1.33190 0.82590 2.84309 1.31904 -2.83300 -0.81151 -1.49001 0.64114 2.66263 -0.08836 3.04645 2.71360 -0.43478 -0.06579 3.08250 3.06681 0.93660 -1.09453 0.89566 -1.23456 3.01750 -1.12317 3.02980 0.99867 -3.09142 1.07064 -0.96290 1.06102 -1.06011 -3.09365 -0.97425 -3.09538 1.15427 3.11593 0.98485 -1.04043 -1.03597 3.11613 1.09085 1.00293 -1.12815 3.12975 -3.13865 1.01496 -1.00875 -1.02700 3.12661 1.10290 1.01172 -1.11786 -3.14157 -1.02405 2.18678 2.11145 -0.96090 -3.10700 0.00695 -0.03550 3.07845 3.11406 -0.00648 0.03863 -3.08191 -1.05273 3.13274 1.03529 1.07870 -1.01901 -3.11646 3.10547 1.00777 -1.08969 1.04479 -3.14109 -1.04301 -3.10986 -1.01256 1.08552 -1.08215 1.01515 3.11323 0.00797 3.13206 -3.10730 0.01679 -3.12407 0.00860 -0.00970 3.12297 -3.13396 0.01790 0.02536 -3.10597 -0.00997 3.14118 3.11376 -0.01828 -0.01294 3.13382 3.10735 -0.02907 3.13687 -0.01001 -0.01600 3.12030 -0.00446 3.13206 -3.13696 -0.00044 -0.00442 -3.13680 3.12736 -0.00502 0.01175 -3.13903 -3.12478 0.00763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000009 0.007685 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.629331e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 23 23 17 23 4 5 8 8 46 6 24 25 7 26 27 10 28 29 11 30 31 9 12 14 15 32 33 16 34 35 13 18 17 20 19 36 37 38 39 40 41 42 19 21 43 44 22 45 22 47 48 49 50 51 1.4028 1.4643 1.4793 1.4838 1.4129 1.3237 1.0407 1.5484 1.1129 1.1051 1.5483 1.1018 1.1084 1.5449 1.107 1.1083 1.5456 1.1085 1.1095 1.5081 1.4477 1.3977 1.544 1.1097 1.1096 1.544 1.1098 1.1089 1.4493 1.4364 1.4439 1.4317 1.4251 1.0945 1.1061 1.1054 1.106 1.1061 1.1055 1.1064 1.3995 1.3968 1.0947 1.0934 1.397 1.0934 1.4289 1.0959 1.0956 1.0998 1.1071 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 4 4 5 8 2 2 2 6 6 24 2 2 2 7 7 26 4 4 4 10 10 28 5 5 5 11 11 30 2 2 3 8 8 12 6 6 6 15 15 32 7 7 7 16 16 34 9 9 13 12 12 17 9 9 19 10 10 10 37 37 38 11 11 11 40 40 41 1 1 13 12 12 21 14 14 17 13 13 22 18 18 22 20 20 21 1 1 1 49 49 50 1 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 8 8 46 6 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 3 9 9 12 14 14 15 32 33 32 33 33 16 34 35 34 35 35 13 18 18 17 20 20 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 13 19 19 21 43 43 17 44 44 22 45 45 22 47 47 21 48 48 49 50 51 50 51 51 117.482 116.5243 118.7465 121.9675 113.6695 113.219 110.9502 107.6663 109.5403 109.1801 106.0005 113.6238 109.1454 108.2684 109.1885 109.6503 106.7334 112.0811 109.7315 108.8538 109.6285 109.7388 106.6555 112.1643 108.7649 109.8676 109.7086 109.4391 106.7461 126.2783 117.6485 116.0722 123.2783 117.6467 118.9594 112.6859 109.5131 109.2391 109.4726 109.4305 106.297 112.7517 109.3542 109.2365 109.4564 109.5385 106.2969 119.4576 122.6754 117.8488 119.0598 119.8668 121.0656 122.3121 118.2336 119.4436 111.0182 111.4531 110.9437 107.8008 107.6293 107.8301 110.9595 111.459 111.011 107.8101 107.6163 107.8186 114.9923 124.3793 120.6255 121.2575 118.4361 120.3045 119.5439 119.03 121.4254 120.6559 118.3208 121.021 120.4463 119.8772 119.6758 119.9167 120.1841 119.8971 105.1852 111.1374 111.2288 109.8237 109.8088 109.5743 -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|-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 23 23 17 17 17 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 46 46 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 2 2 3 3 8 8 14 14 8 8 12 12 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 9 9 18 18 9 9 13 13 12 12 20 20 12 12 17 17 9 9 36 36 1 1 13 13 12 12 43 43 13 13 45 45 18 18 47 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 17 17 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 13 19 49 50 51 6 24 25 6 24 25 7 26 27 7 26 27 3 9 3 9 2 9 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 12 14 12 14 13 18 13 18 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 20 17 20 21 43 21 43 1 19 1 19 22 45 22 45 17 44 17 44 14 44 14 44 22 47 22 47 21 48 21 48 20 48 20 -178.5721 0.8086 179.9832 61.1881 -61.1917 122.186 -114.175 1.401 -76.25 47.3889 162.9649 75.5853 -162.3017 -46.4811 -85.3379 36.7751 152.5958 -5.1245 174.4849 155.3917 -24.9989 -3.7945 176.5907 175.6412 53.5935 -62.781 51.2319 -70.8158 172.8097 -64.4348 173.5175 57.143 -177.1577 61.3095 -55.1992 60.7532 -60.7796 -177.2883 -55.8606 -177.3933 66.098 178.4889 56.3846 -59.6558 -59.4046 178.4911 62.4507 57.4202 -64.684 179.2755 -179.9218 58.0636 -57.8862 -58.9315 179.0539 63.1041 57.8755 -64.1391 -180.0889 -58.5909 125.3657 121.0586 -54.9849 -178.0321 0.3805 -2.0379 176.3747 178.434 -0.3626 2.2141 -176.5825 -60.3312 179.479 59.3025 61.7959 -58.3939 -178.5703 177.9217 57.732 -62.4445 59.7968 -180.0375 -59.8262 -178.2462 -58.0806 62.1308 -62.0683 58.0973 178.3087 0.4582 179.4564 -178.0306 0.9676 -178.9957 0.4935 -0.5589 178.9303 -179.5636 1.0304 1.4506 -177.9554 -0.576 179.9757 178.4017 -1.0466 -0.7362 179.5581 178.0463 -1.6593 179.7279 -0.5737 -0.9244 178.774 -0.2559 179.4526 -179.7357 -0.0272 -0.2522 -179.7227 179.1811 -0.2895 0.6751 -179.8527 -179.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,10,11,6,7,21,22,18,20,14,19,4,5,12,13,9,17,8,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ONN2CCCCC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2s3;s8;s6;s7;s9;s12;s9;s10;s11;s1s13;s12;s14s17;s13;s18;s20s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3262529 0.1579645 0.1246675 -9.94140 -9.93062 -9.92496 -9.90996 -9.90771 -9.90455 -9.89975 -9.89911 -9.89869 -9.89852 -9.89706 -9.89647 -9.89300 -9.89235 -9.89037 -9.88713 -9.88088 -9.88011 -0.97791 -0.88054 -0.80832 -0.78775 -0.75261 -0.73495 -0.71933 -0.71062 -0.68135 -0.67291 -0.66295 -0.64780 -0.63158 -0.58737 -0.57775 -0.56912 -0.56066 -0.54205 -0.53149 -0.52487 -0.49647 -0.47912 -0.47439 -0.45730 -0.44977 -0.43956 -0.42528 -0.42213 -0.41424 -0.41290 -0.40771 -0.40083 -0.39111 -0.38451 -0.38018 -0.37458 -0.37360 -0.36471 -0.35615 -0.35164 -0.35043 -0.34647 -0.33904 -0.31998 -0.31354 -0.31043 -0.31027 -0.30338 -0.30234 -0.29898 -0.29561 -0.29334 -0.28927 -0.28422 -0.27876 -0.26975 -0.24457 -0.22717 -0.21880 -0.19182 -0.18178 -0.17029 -0.06968 -0.03419 -0.00273 0.00296 0.04867 0.06824 0.07126 0.07579 0.08047 0.09233 0.09522 0.09807 0.10110 0.10703 0.11470 0.11952 0.12445 0.12994 0.13610 0.14206 0.14638 0.14817 0.15336 0.15470 0.15709 0.16018 0.16719 0.16879 0.17357 0.17540 0.17565 0.17850 0.18139 0.18483 0.18872 0.19086 0.19381 0.20348 0.20690 0.21060 0.21586 0.21863 0.22258 0.22488 0.23218 0.23608 0.23933 0.24478 0.25108 0.25794 0.26650 0.26734 0.26952 0.27080 0.27537 0.28289 0.28674 0.29481 0.29926 0.30548 0.30765 0.30987 0.31694 0.31956 0.32860 0.33128 0.33371 0.34309 0.35014 0.35730 0.36037 0.36228 0.36680 0.37158 0.37336 0.38280 0.38929 0.39066 0.39245 0.40054 0.40526 0.41039 0.41847 0.42447 0.42875 0.43467 0.44723 0.45077 0.45235 0.45801 0.46156 0.47014 0.48063 0.49026 0.49417 0.49719 0.50053 0.50806 0.52378 0.54209 0.55826 0.56515 0.57055 0.57816 0.59765 0.60157 0.60824 0.61380 0.61982 0.62629 0.64785 0.65777 0.66064 0.69739 0.69946 0.72314 0.72926 0.74400 0.77696 0.79428 0.79788 0.82511 0.84648 0.85594 0.86756 0.87241 0.88273 0.89693 0.90163 0.91380 0.93582 0.94203 0.95181 0.96216 0.96789 0.97799 0.98425 0.99433 1.00269 1.01179 1.01731 1.02973 1.03291 1.04632 1.04792 1.06151 1.07325 1.08230 1.08767 1.09012 1.09664 1.11058 1.13125 1.13899 1.14475 1.16179 1.17226 1.17735 1.18325 1.18930 1.20651 1.21826 1.22622 1.22782 1.25802 1.26964 1.28689 1.29115 1.29989 1.34987 1.35662 1.43194 1.47593 1.49795 1.50433 1.54914 1.56056 1.75146 22.30195 22.48477 22.49574 22.51626 22.52681 22.58180 22.59322 22.59907 22.60761 22.61609 22.65141 22.65391 22.66228 22.68183 22.68737 22.69652 22.72553 22.75764 22.79785 22.85176 31.53801 31.58229 41.57223 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 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0.02644 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.2350 3.1090 4.3226 5.7746 -124.2986 -135.0524 -146.4868 -4.4688 -8.0177 -8.0535 10.9807 0.2269 -11.2076 -4.4688 -8.0177 -8.0535 -40.7801 -36.9524 2.5649 -34.2264 12.4641 27.1652 -21.3116 4.0951 12.7694 10.1557 -7535.9672 -3583.9208 -1198.0459 -33.4002 -264.1519 64.4111 -90.6060 12.9670 -65.5682 -1833.1287 -1475.4857 -756.4376 2.3930 -26.2302 36.1351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,10,11,6,7,21,22,18,20,14,19,4,5,12,13,9,17,8,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ONN2CCCCC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2s3;s8;s6;s7;s9;s12;s9;s10;s11;s1s13;s12;s14s17;s13;s18;s20s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027263 0.1481847 0.1242539 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= 274 274 274 274 275 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16220 LenP2D= 49628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.59D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 272 272 272 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.814428434954 -961.906301332931 -0.091872897977 -962.160976443214 -0.254675110284 -959.623076551597 2.537899891617 -961.956600785669 -2.333524234072 -962.286445562058 -0.329844776389 -962.299775736722 -0.013330174664 -962.304206793491 -0.004431056769 -962.305117012442 -0.000910218951 -962.305157960530 -0.000040948089 -962.305094988692 0.000062971838 -962.305092199511 0.000002789181 -962.305096009116 -0.000003809604 -962.305095972447 0.000000036669 -962.305096068246 -0.000000095799 -962.305096079115 -0.000000010869 -962.305096079406 -0.000000000291 -962.305096079400 0.000000000006 -962.305096079426 -0.000000000026 -962.305096079 19 9.588005047277e+02 -6.111629649390e+03 2.253433628496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.79331937e-01 1.22316214e+00 1.70062901e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032081201 -0.015676990 -0.012717141 -0.017782446 -0.000294205 0.000428254 -0.012966804 -0.005804543 -0.007190282 -0.000911824 -0.002302217 0.003233767 -0.002578623 0.004811616 -0.001448363 0.006108405 -0.003447389 -0.004231948 -0.001484175 0.005974581 0.007376555 0.039977170 -0.009067552 -0.002842029 0.000726101 0.027813456 -0.005743612 -0.004510229 -0.000818301 0.001639857 0.001204183 -0.001389771 -0.003964528 0.008881630 -0.001714276 -0.002624819 -0.010281354 -0.004229679 0.004845691 0.012559693 -0.003367399 -0.000690582 0.005530134 -0.001948799 -0.000101615 -0.001705099 0.004649823 0.003349996 0.017263977 0.021832754 -0.016404133 0.007538677 -0.020214174 0.015555111 -0.016373627 0.003418944 0.000317786 -0.010952674 -0.016460263 0.015928156 0.024139846 -0.001808315 -0.003943176 -0.023922049 0.004967968 0.002549147 -0.006819524 0.009733537 0.010908745 -0.000643266 -0.002711859 -0.008319052 -0.000693159 0.007197047 0.002961274 -0.007085588 -0.003408414 -0.001481193 0.006383628 -0.001321499 0.004255379 -0.003191178 -0.005866055 -0.002044097 -0.001962232 0.001837798 0.006806973 -0.005973490 -0.001690187 -0.005023963 0.007476419 0.001467012 -0.002935637 0.003230452 0.007991948 0.000742573 0.001784814 0.000313766 -0.007976989 0.004751846 -0.002166907 0.006942642 -0.006325713 -0.003160886 0.003866931 0.004866263 0.000904431 -0.003108681 -0.001026844 -0.000000843 0.007167988 0.007384289 -0.002492422 0.000666138 -0.002396457 -0.006660821 -0.000867601 -0.004295353 0.001948967 -0.005461453 -0.001644507 0.006708642 0.004064334 0.005998096 0.002861004 -0.003057116 0.005006308 0.002597165 -0.004786462 -0.005705231 0.002803348 -0.001559700 -0.005023106 0.003734693 -0.003263131 0.016164710 -0.004197577 -0.006790028 0.003440606 -0.004874293 0.002617604 -0.004053529 -0.003745598 0.003601970 -0.005458704 -0.001248014 -0.001858898 0.003676591 0.009435026 0.001334131 0.003754149 -0.000914274 0.009275228 0.039977170 0.008599251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.335220691568 -962.335262174835 -0.000041483267 -962.335261329246 0.000000845589 -962.335262391882 -0.000001062635 -962.335262405738 -0.000000013856 -962.335262415282 -0.000000009545 -962.335262415632 -0.000000000349 -962.335262415699 -0.000000000068 -962.335262415708 -0.000000000008 -962.335262416 9 9.572832752118e+02 -6.047716894315e+03 2.222623252258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794971 -14.014650 -13.950416 -9.963286 -9.958853 -9.952512 -9.930733 -9.925034 -9.914599 -9.912016 -9.904113 -9.901223 -9.901040 -9.900250 -9.899809 -9.897832 -9.896766 -9.895658 -9.893865 -9.893060 -9.891201 -9.882869 -9.882839 -0.970766 -0.871000 -0.790867 -0.777983 -0.739722 -0.724475 -0.710236 -0.702169 -0.670916 -0.662537 -0.653935 -0.642505 -0.631173 -0.583925 -0.574221 -0.557693 -0.552327 -0.533586 -0.523648 -0.520549 -0.487978 -0.472533 -0.465264 -0.450458 -0.446181 -0.431854 -0.416259 -0.414513 -0.414167 -0.407224 -0.400542 -0.389597 -0.378654 -0.376814 -0.374299 -0.367874 -0.363319 -0.361034 -0.352971 -0.348641 -0.345179 -0.338898 -0.333988 -0.315459 -0.311756 -0.307299 -0.304806 -0.301529 -0.296389 -0.295843 -0.292712 -0.286816 -0.285131 -0.281483 -0.280952 -0.274819 -0.260529 -0.225702 -0.217690 -0.193191 -0.175981 -0.172797 -0.063019 -0.036900 -0.015251 0.019416 0.041601 0.053715 0.067592 0.078202 0.081602 0.089448 0.089943 0.097003 0.098417 0.106574 0.115325 0.120032 0.124643 0.135960 0.138778 0.139663 0.146157 0.147409 0.154598 0.156766 0.157814 0.160539 0.162283 0.166371 0.167155 0.171402 0.171928 0.178367 0.180060 0.181106 0.185532 0.187966 0.192689 0.198659 0.203592 0.209106 0.213253 0.215843 0.223525 0.226929 0.229218 0.229770 0.234737 0.241920 0.249259 0.254245 0.263209 0.266407 0.270159 0.270914 0.272858 0.279601 0.280726 0.290443 0.294178 0.304018 0.308181 0.310817 0.311864 0.321550 0.326968 0.329706 0.333321 0.337192 0.340100 0.351573 0.353551 0.358915 0.360739 0.364782 0.368606 0.375421 0.378669 0.391514 0.395152 0.396371 0.405101 0.411076 0.412948 0.423076 0.425079 0.429385 0.434397 0.440538 0.445120 0.451453 0.453759 0.463741 0.469463 0.474699 0.482873 0.485764 0.491183 0.498573 0.504146 0.507374 0.528430 0.558648 0.561325 0.564594 0.571118 0.589485 0.605962 0.612038 0.621995 0.630657 0.641846 0.648131 0.657274 0.663421 0.680500 0.713382 0.734291 0.740196 0.760554 0.781657 0.801195 0.808202 0.814705 0.846075 0.850373 0.864102 0.874143 0.874594 0.897466 0.901752 0.931015 0.935029 0.951088 0.963957 0.967025 0.980948 0.987075 0.997869 1.001735 1.009040 1.021663 1.031195 1.037690 1.046204 1.053692 1.057845 1.059981 1.080716 1.082002 1.082962 1.092724 1.104540 1.111026 1.121852 1.126358 1.138814 1.149060 1.169749 1.190390 1.195871 1.198336 1.213097 1.216183 1.223338 1.256681 1.267147 1.277410 1.315669 1.330927 1.349399 1.382995 1.420642 1.458192 1.465915 1.511460 1.525576 1.556717 1.798411 22.296900 22.486446 22.496041 22.511448 22.514284 22.582949 22.586392 22.598525 22.606360 22.611499 22.641774 22.644055 22.653643 22.671473 22.681633 22.687727 22.732108 22.737829 22.787551 22.814728 31.534477 31.584890 41.560357 29.116374 22.046995 22.047279 15.955130 15.956163 15.958280 15.958212 15.957906 15.953301 15.952732 15.952550 15.953999 15.955465 15.953994 15.955586 15.954239 15.953597 15.958953 15.958971 15.957604 15.957496 15.957717 15.957685 2.537711 1.789442 1.595225 1.819496 1.543348 1.361369 1.413092 1.635053 1.607314 1.456628 1.664339 1.574736 1.593054 1.511167 1.509739 1.515707 1.511925 1.516608 1.235360 1.278360 1.430730 1.456191 1.290149 1.442832 1.266552 1.260838 0.985399 1.101243 1.066851 1.237011 1.285129 1.308126 1.193928 1.084913 1.391079 1.122758 1.315098 1.070098 1.311997 1.027027 1.138131 1.179345 1.402069 1.258424 1.127319 1.628102 1.268140 1.303523 1.271779 1.242881 1.211877 1.400798 1.221002 1.160278 1.146227 1.875681 1.429463 1.441193 1.188153 1.754162 1.639474 1.705767 1.495090 1.435401 1.685815 1.773210 1.928346 1.605183 1.154826 0.986906 1.116493 1.361688 1.157049 1.106385 1.075113 1.319215 1.192463 1.173069 1.205446 1.207085 1.170035 1.346077 1.483256 1.085073 1.381008 1.177363 1.294864 1.359501 1.313949 1.273025 1.188954 1.424124 1.151896 0.935264 1.430205 1.156411 1.285013 1.343211 1.450792 1.347140 1.196159 1.322662 1.367215 1.329516 1.419782 1.338239 1.251993 1.171852 1.538655 1.257202 1.759424 1.486676 1.721830 1.472270 1.448609 1.258058 1.357629 1.431540 1.472842 1.721780 1.347517 1.615374 1.689365 1.624131 1.955674 1.567109 1.386877 1.537545 1.779405 1.431916 1.630184 1.503148 1.709452 1.741997 1.731309 1.652079 1.493433 2.022752 1.633418 1.970574 2.105722 1.604149 1.855419 1.794687 1.786109 1.994137 1.933797 2.071037 1.958794 2.027932 2.250280 2.137260 1.734834 1.842717 2.064216 2.136954 2.181346 1.936320 2.120944 2.166321 2.093365 1.947317 1.956494 2.424458 2.150165 2.523276 2.239312 1.952312 2.284168 2.098866 2.400648 1.934370 2.750582 2.261212 2.627704 2.210910 2.104767 2.564137 2.383684 2.624270 2.284542 2.460921 2.134926 2.712873 2.418535 2.541835 2.969332 2.837820 2.705093 2.672803 2.879670 2.452675 2.832414 2.890027 2.932142 2.899563 2.948812 2.940501 2.878474 2.984631 2.948462 2.912152 2.745593 2.805581 2.738639 2.505479 2.803168 2.625150 2.757288 2.789941 2.713376 2.613226 2.744388 2.727017 2.721182 2.672985 2.651696 2.648953 2.725768 2.663817 2.644179 2.776786 2.610572 2.847899 2.693672 3.032464 2.847921 2.869583 2.874320 2.904493 2.912897 2.810492 2.913870 3.051695 3.097858 3.365124 3.245858 3.468250 3.342550 5.386259 57.408929 57.409702 57.412297 57.391193 57.414892 57.401770 57.402042 57.407867 57.406228 57.409223 57.392057 57.398110 57.387455 57.377488 57.378844 57.397963 57.404519 57.398530 57.389697 57.380524 80.071236 80.067575 105.841509 9.572832752118D+02 PT16622.800S 2017-05-11T01:56:51.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13215 0.85961 0.92950 0.88834 1.06142 1.24616 1.18345 0.24801 0.37901 0.34481 1.15914 0.83114 0.81215 0.69212 0.93966 1.12334 1.02925 0.03557 0.31592 0.16489 1.15981 0.83030 0.88712 0.79085 0.99811 0.94566 0.98025 0.10220 0.33004 0.29873 1.17426 0.81418 0.73155 0.64055 0.78394 0.93031 0.94666 0.05507 0.16972 0.21543 1.17427 0.81412 0.73224 0.64805 0.95698 0.86213 0.83946 0.23650 0.06626 0.10882 1.17427 0.81420 0.72777 0.58632 0.87556 0.89368 0.90724 0.06562 0.13876 0.15880 1.17426 0.81417 0.72761 0.59344 0.92341 0.86488 0.89089 0.16945 0.02751 0.14321 1.17443 0.81379 0.77864 0.31016 0.90257 0.81596 0.83521 0.08693 0.20898 0.16685 1.17422 0.81367 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79497 -14.01465 -13.95042 -9.96329 -9.95885 -9.95251 -9.93073 -9.92503 -9.91460 -9.91202 -9.90411 -9.90122 -9.90104 -9.90025 -9.89981 -9.89783 -9.89677 -9.89566 -9.89386 -9.89306 -9.89120 -9.88287 -9.88284 -0.97077 -0.87100 -0.79087 -0.77798 -0.73972 -0.72447 -0.71024 -0.70217 -0.67092 -0.66254 -0.65394 -0.64251 -0.63117 -0.58393 -0.57422 -0.55769 -0.55233 -0.53359 -0.52365 -0.52055 -0.48798 -0.47253 -0.46526 -0.45046 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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 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85938 0.94352 0.89880 0.99154 1.24105 1.20044 0.19775 0.41627 0.38650 1.15920 0.83107 0.81223 0.72659 0.93382 1.11772 1.01754 0.04853 0.35151 0.12723 1.15984 0.83030 0.88813 0.79730 0.99610 0.93280 0.98000 0.11419 0.35970 0.26898 1.17432 0.81420 0.73044 0.65077 0.77583 0.90886 0.94801 0.05982 0.13152 0.23316 1.17433 0.81414 0.73151 0.66311 0.95446 0.84317 0.83267 0.24590 0.05470 0.10815 1.17430 0.81422 0.72532 0.60898 0.87219 0.86446 0.92016 0.07882 0.08589 0.20778 1.17431 0.81420 0.72587 0.61177 0.91466 0.85398 0.88630 0.17413 0.03481 0.13744 1.17447 0.81389 0.77538 0.32592 0.89101 0.78618 0.85097 0.09904 0.23130 0.10213 1.17429 0.81379 0.74929 0.42786 0.89386 0.84305 0.87977 -0.09255 0.07914 -0.06865 1.17430 0.81429 0.72348 0.61020 0.86316 0.87458 0.91364 0.09532 0.09032 0.17831 1.17430 0.81430 0.72350 0.61034 0.91599 0.85616 0.87987 0.18494 0.04072 0.13995 1.17435 0.81370 0.74833 0.50698 0.90636 0.83223 0.86375 -0.22829 0.10177 0.06299 1.17430 0.81377 0.74887 0.47510 0.91000 0.84067 0.87049 -0.17011 0.11368 0.04503 1.17439 0.81394 0.75275 0.57648 0.91197 0.81723 0.87897 0.10963 0.22344 0.17052 1.17426 0.81436 0.72475 0.68697 0.91318 0.86935 0.91781 0.21761 0.14474 0.23201 1.17426 0.81436 0.72487 0.68619 0.91703 0.86769 0.91477 0.23220 0.14047 0.22402 1.17444 0.81377 0.77213 0.36453 0.75701 0.86620 0.90782 -0.03552 0.13983 0.09128 1.17436 0.81392 0.75189 0.55796 0.94615 0.81971 0.85316 0.19403 0.13161 0.12198 1.17428 0.81409 0.74248 0.54067 0.91990 0.84930 0.87849 0.08691 0.23115 0.16912 1.17437 0.81398 0.75206 0.56203 0.95458 0.81274 0.84674 0.18448 0.16513 0.13494 1.17441 0.81411 0.75373 0.53288 0.91578 0.82744 0.86349 0.01530 0.19893 0.16617 1.17440 0.81414 0.75273 0.53925 0.91127 0.82803 0.86846 -0.01334 0.19037 0.17506 1.17435 0.81431 0.74860 0.68626 0.86423 0.89724 0.87299 0.16903 0.15535 0.15055 0.51292 0.27921 0.51649 0.26325 0.51439 0.23004 0.51525 0.28146 0.51249 0.25792 0.51279 0.29028 0.51233 0.28097 0.51442 0.29477 0.51414 0.29432 0.51356 0.29134 0.51372 0.29701 0.51351 0.28346 0.51341 0.22680 0.51083 0.27825 0.51123 0.27204 0.51044 0.27306 0.51072 0.27535 0.51123 0.27148 0.51092 0.27952 0.51457 0.22450 0.51566 0.24436 0.51319 0.21421 0.50737 0.28289 0.51664 0.25871 0.51637 0.25647 0.51310 0.24329 0.51126 0.26317 0.51159 0.26703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267570 -0.125454 -0.327336 -0.426937 -0.422148 -0.352129 -0.327477 -0.050288 0.300158 -0.337595 -0.340086 0.217825 0.178214 -0.429311 -0.695049 -0.695867 0.148494 -0.364772 -0.406397 -0.401058 -0.262235 -0.240365 -0.532915 0.207875 0.220263 0.255576 0.203296 0.229586 0.196931 0.206704 0.190807 0.191543 0.195094 0.189263 0.203033 0.259794 0.210918 0.216731 0.216497 0.213923 0.217288 0.209560 0.260925 0.239983 0.272601 0.209745 0.224647 0.227162 0.243610 0.225568 0.221377 0.00000 2.10466819e-01 1.05095042e+00 6.99902139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5350 2.6712 1.7790 3.2537 -112.9357 -138.4732 -142.2531 -5.0296 8.0948 -7.7572 18.2850 -7.2526 -11.0324 -5.0296 8.0948 -7.7572 -140.4751 -42.9534 -48.8278 -26.6979 12.1549 -64.9356 -37.0310 -14.6385 -9.1241 18.4565 -7157.0318 -3561.4404 -1637.9173 -49.1476 180.6134 87.1116 -98.3800 45.3526 -145.8372 -1898.9911 -1503.6595 -788.3586 -81.1768 2.7019 46.6101 0 -962.3352624 6.32E-9 1.628E-5 13.5944337,-5.3921136,-8.2023201,-3.7393758,6.0182992,-5.7673193 C01 [X(C20H28N2O1)] 0.2104668 1.0509504 0.6999021 @ 0.000029727 0.000051665 -0.000030850 -0.000028614 -0.000039034 -0.000012534 -0.000017316 0.000000667 0.000019323 0.000012252 0.000010433 0.000005546 0.000002940 0.000005645 0.000006568 -0.000004732 0.000023328 -0.000001378 0.000002727 0.000012792 -0.000013887 0.000100067 0.000011354 -0.000006655 -0.000054029 0.000017170 0.000005767 -0.000001155 -0.000005767 -0.000001333 0.000005188 -0.000003918 0.000003217 -0.000003339 -0.000000424 -0.000006357 -0.000003721 0.000024130 -0.000027297 -0.000006068 0.000008669 -0.000016899 -0.000001733 0.000014223 -0.000001873 -0.000014414 0.000000687 -0.000004884 -0.000037755 -0.000027479 0.000025078 0.000015547 -0.000025460 0.000030419 0.000024433 -0.000014312 0.000022687 0.000000682 -0.000036664 0.000030513 0.000022626 0.000008496 -0.000013944 -0.000021207 0.000012770 -0.000007079 -0.000001795 -0.000063242 0.000001809 -0.000013914 -0.000006961 -0.000006952 0.000001229 0.000007556 -0.000001441 -0.000000049 -0.000003489 -0.000014803 0.000000529 0.000001506 0.000007118 -0.000003990 -0.000009358 -0.000004570 -0.000000497 -0.000000081 0.000000424 -0.000000444 0.000005792 0.000000049 0.000000126 -0.000002480 0.000003359 -0.000000074 0.000004486 0.000004065 0.000002314 0.000001877 -0.000000267 -0.000003068 0.000004330 -0.000000969 -0.000003664 -0.000002829 -0.000001934 -0.000002679 -0.000004878 0.000001077 0.000001279 -0.000003585 0.000001426 0.000005564 0.000002686 0.000002302 0.000003803 -0.000002881 -0.000000230 -0.000004393 0.000001023 0.000000258 0.000004502 0.000003538 -0.000001121 0.000000128 0.000001586 -0.000009512 -0.000002039 0.000005027 -0.000003965 -0.000005604 -0.000007097 -0.000008795 0.000001079 0.000005020 -0.000002661 0.000003564 -0.000006123 0.000004922 0.000000928 0.000000174 0.000005551 0.000002822 -0.000002257 0.000003980 0.000004448 -0.000004567 0.000002616 -0.000003891 0.000016858 0.000009312 -0.000008322 0.000009396 0.000004803 284.2267999999998 AuxInfo=1/0/N:15,16,23,10,11,6,7,21,22,18,20,14,19,4,5,12,13,9,17,8,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ONN2CCCCC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2s3;s8;s6;s7;s9;s12;s9;s10;s11;s1s13;s12;s14s17;s13;s18;s20s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000044745 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:15,16,23,10,11,6,7,21,22,18,20,14,19,4,5,12,13,9,17,8,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ONN2CCCCC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2s3;s8;s6;s7;s9;s12;s9;s10;s11;s1s13;s12;s14s17;s13;s18;s20s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20249.inp" -scrdir="/scratch/" chk=000044745-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044745 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000355 0.000056 0.085913 0.024250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181711e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.4750992059 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C20H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:15,16,23,10,11,6,7,21,22,18,20,14,19,4,5,12,13,9,17,8,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ONN2CCCCC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s2s3;s8;s6;s7;s9;s12;s9;s10;s11;s1s13;s12;s14s17;s13;s18;s20s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027263 0.1481847 0.1242539 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= 18915 NPrTT= 94962 LenC2= 16220 LenP2D= 49628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.59D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.882958865530 -961.960635614353 -0.077676748823 -962.192123642440 -0.231488028087 -959.757228619533 2.434895022908 -961.972728166416 -2.215499546883 -962.312257624037 -0.339529457622 -962.330186285392 -0.017928661355 -962.334020698247 -0.003834412855 -962.335081689565 -0.001060991318 -962.335130410096 -0.000048720532 -962.335131994926 -0.000001584830 -962.335321402054 -0.000189407128 -962.335321459377 -0.000000057324 -962.335321759664 -0.000000300287 -962.335321966339 -0.000000206675 -962.335322018601 -0.000000052262 -962.335322020648 -0.000000002047 -962.335322020894 -0.000000000246 -962.335322020961 -0.000000000068 -962.335322020937 0.000000000025 -962.335322021 20 9.572829325666e+02 -6.047716332367e+03 2.222622978573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290693. IVT= 268524 IEndB= 268524 NGot= 4160749568 MDV= 3318278684 LenX= 3318278684 LenY= 3318196447 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037059. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.41D+02 1.25D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.20D+02 2.50D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.29D-01 5.29D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.57D-04 1.35D-03. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.37D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.34D-12 9.53D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.53D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.737 -7.442 204.007 0.009 -34.603 224.301 506.950 -11.368 330.293 -3.851 -98.656 476.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4514S 2017-05-11T02:06:25.000+02:00 -18.79497 -14.01465 -13.95042 -9.96329 -9.95885 -9.95251 -9.93074 -9.92504 -9.91460 -9.91202 -9.90412 -9.90123 -9.90105 -9.90026 -9.89982 -9.89784 -9.89677 -9.89566 -9.89386 -9.89307 -9.89120 -9.88287 -9.88284 -0.97076 -0.87100 -0.79087 -0.77799 -0.73973 -0.72448 -0.71024 -0.70217 -0.67092 -0.66254 -0.65394 -0.64250 -0.63117 -0.58393 -0.57422 -0.55770 -0.55233 -0.53359 -0.52365 -0.52055 -0.48798 -0.47253 -0.46527 -0.45046 -0.44619 -0.43186 -0.41626 -0.41451 -0.41417 -0.40723 -0.40054 -0.38960 -0.37866 -0.37681 -0.37430 -0.36787 -0.36332 -0.36104 -0.35297 -0.34865 -0.34518 -0.33890 -0.33399 -0.31546 -0.31175 -0.30730 -0.30481 -0.30153 -0.29639 -0.29584 -0.29271 -0.28682 -0.28513 -0.28148 -0.28095 -0.27482 -0.26053 -0.22571 -0.21769 -0.19319 -0.17598 -0.17280 -0.06302 -0.03690 -0.01525 0.01942 0.04160 0.05371 0.06759 0.07820 0.08160 0.08945 0.08995 0.09700 0.09842 0.10657 0.11532 0.12004 0.12464 0.13596 0.13877 0.13967 0.14616 0.14740 0.15460 0.15677 0.15781 0.16054 0.16228 0.16637 0.16715 0.17140 0.17193 0.17837 0.18006 0.18110 0.18554 0.18797 0.19269 0.19866 0.20359 0.20910 0.21325 0.21584 0.22352 0.22693 0.22922 0.22979 0.23473 0.24191 0.24925 0.25424 0.26321 0.26639 0.27015 0.27091 0.27285 0.27960 0.28074 0.29043 0.29416 0.30401 0.30816 0.31081 0.31185 0.32154 0.32697 0.32970 0.33331 0.33719 0.34010 0.35157 0.35353 0.35892 0.36073 0.36479 0.36859 0.37541 0.37866 0.39150 0.39516 0.39636 0.40509 0.41109 0.41294 0.42311 0.42507 0.42940 0.43438 0.44055 0.44512 0.45145 0.45377 0.46371 0.46944 0.47468 0.48287 0.48575 0.49117 0.49857 0.50413 0.50737 0.52842 0.55867 0.56133 0.56458 0.57110 0.58951 0.60595 0.61202 0.62200 0.63063 0.64183 0.64811 0.65726 0.66341 0.68050 0.71337 0.73428 0.74021 0.76055 0.78165 0.80123 0.80822 0.81470 0.84608 0.85036 0.86411 0.87414 0.87461 0.89746 0.90173 0.93101 0.93503 0.95108 0.96395 0.96702 0.98094 0.98707 0.99787 1.00172 1.00903 1.02166 1.03119 1.03768 1.04620 1.05368 1.05784 1.05998 1.08071 1.08200 1.08296 1.09272 1.10453 1.11103 1.12185 1.12636 1.13881 1.14905 1.16975 1.19039 1.19587 1.19833 1.21310 1.21619 1.22334 1.25667 1.26714 1.27739 1.31566 1.33094 1.34940 1.38299 1.42064 1.45820 1.46593 1.51145 1.52557 1.55671 1.79842 22.29689 22.48644 22.49604 22.51145 22.51428 22.58295 22.58639 22.59852 22.60636 22.61149 22.64177 22.64405 22.65364 22.67147 22.68163 22.68772 22.73210 22.73782 22.78754 22.81472 31.53448 31.58489 41.56036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267583 -0.125577 -0.327397 -0.426931 -0.422323 -0.352264 -0.327378 -0.049966 0.299858 -0.337630 -0.340068 0.218004 0.178113 -0.429215 -0.695013 -0.695861 0.148580 -0.364829 -0.406431 -0.400992 -0.262246 -0.240330 -0.532929 0.207871 0.220253 0.255638 0.203311 0.229624 0.196972 0.206679 0.190780 0.191556 0.195118 0.189253 0.203024 0.259788 0.210923 0.216725 0.216499 0.213924 0.217287 0.209555 0.260933 0.239985 0.272575 0.209750 0.224673 0.227162 0.243616 0.225560 0.221374 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 N C C C C C C C C C C C C C C C C C C C C -0.267583 -0.125577 -0.117647 0.001193 0.036627 0.074332 0.070081 -0.049966 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