Gaussian 09 GINC-KIMIK2108 CBGUSER 000005740 EM64L-G09RevD.01 14-Apr-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 400.32539999999966 0 1 AuxInfo=1/0/N:28,29,24,25,22,21,19,18,12,16,30,26,23,17,15,9,10,20,13,14,27,11,6,7,5,8,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.2/rA:52SOOONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s5s7s9;s9;s2s12;s3s13;s5;s10s14;;s15s17;s15;s8s17;s17;s19s21;s6s7;s2;s3;s1s20;s1s8;s24;s25;s4s27;s12;s16;s5;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15652.inp" -scrdir="/scratch/" chk=000005740.chk nprocshared=8 mem=21GB #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 000005740 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 12 12 13 14 15 15 16 17 17 17 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 27 28 28 28 29 29 29 30 30 26 27 13 24 14 25 30 52 11 15 33 10 23 11 23 20 27 10 11 12 16 13 31 14 16 18 19 32 18 20 21 34 22 35 26 22 36 37 38 28 39 40 29 41 42 43 30 44 45 46 47 48 49 50 51 1.7149 1.716 1.3612 1.4267 1.3625 1.4261 1.426 0.9725 1.4172 1.4039 1.0163 1.3447 1.3484 1.3463 1.3428 1.3804 1.3146 1.4045 1.3922 1.4058 1.3929 1.3914 1.0866 1.3904 1.398 1.3983 1.3982 1.0889 1.3948 1.4361 1.3949 1.0876 1.3949 1.0873 1.3783 1.3947 1.0875 1.0861 1.0832 1.5138 1.0954 1.0972 1.5138 1.0972 1.0954 1.0813 1.4793 1.0935 1.095 1.095 1.0935 1.0949 1.095 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 13 14 30 11 11 15 10 11 20 10 10 11 6 6 9 5 5 7 9 9 13 2 2 12 3 3 13 5 5 18 10 10 14 18 18 20 15 15 17 15 15 22 8 8 17 17 17 22 19 19 21 6 6 7 2 2 2 28 28 39 3 3 3 29 29 41 1 1 20 1 1 8 24 24 24 44 44 45 25 25 25 47 47 48 4 4 4 27 27 50 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 24 25 52 15 33 33 23 23 27 11 12 12 9 16 16 7 9 9 13 31 31 12 14 14 13 16 16 18 19 19 14 32 32 20 21 21 17 34 34 22 35 35 17 26 26 22 36 36 21 37 37 7 38 38 28 39 40 39 40 40 29 41 42 41 42 42 20 43 43 8 30 30 44 45 46 45 46 46 47 48 49 48 49 49 27 50 51 50 51 51 89.1845 117.0632 117.0247 106.966 132.4236 112.837 113.2176 116.7071 114.6329 108.7935 116.1447 120.9689 122.8863 121.4658 120.7227 117.8115 116.7028 119.3697 123.9275 120.0032 121.4375 118.5592 119.7013 120.7337 119.565 120.5558 119.3583 120.086 120.2656 120.2157 119.5186 121.5655 118.9085 119.5239 120.024 119.9974 119.9786 120.2417 119.0383 120.6864 120.2369 120.5926 119.1705 121.5124 116.0296 122.458 120.0039 121.3685 118.627 120.0016 119.9884 120.01 127.1219 116.3546 116.5235 109.0137 108.9013 111.0503 109.8882 109.1633 108.8132 109.0144 111.0009 108.971 109.1684 109.8412 108.8334 109.5402 120.2678 130.1862 116.4523 119.0945 124.4533 110.9609 110.5849 110.637 108.831 108.826 106.8866 110.9652 110.6385 110.5873 108.8321 108.8174 106.8857 107.713 108.4213 108.9516 110.4749 112.6679 108.5188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 26 26 24 24 13 13 13 25 25 14 14 14 52 52 52 15 15 33 33 11 11 33 33 23 23 10 10 23 23 11 11 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 6 6 9 9 9 9 31 31 2 2 12 12 3 3 13 13 5 5 19 19 5 5 18 18 20 20 21 21 18 18 21 21 18 18 20 20 15 15 35 35 8 8 17 17 17 17 36 36 2 2 2 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 1 1 1 8 8 8 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 26 26 27 27 13 13 24 24 24 14 14 25 25 25 30 30 30 11 11 11 11 15 15 15 15 10 10 23 23 11 11 23 23 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 20 43 8 30 12 14 28 39 40 13 16 29 41 42 27 50 51 7 9 7 9 18 19 18 19 9 16 7 38 5 9 6 38 17 26 1 30 6 16 6 16 5 7 5 7 13 31 13 31 14 32 14 32 2 14 2 14 3 16 3 16 10 32 10 32 17 34 17 34 22 35 22 35 15 34 15 34 8 26 8 26 22 36 22 36 21 37 21 37 1 43 1 43 19 37 19 37 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 4 50 51 4 50 51 0.0011 -179.2089 0.002 -179.9733 60.0053 -120.0758 149.3946 -90.7168 29.086 120.004 -60.004 -150.6007 -30.3161 89.526 -178.9466 -59.3811 58.5446 30.0612 -149.9546 -134.5896 45.3947 29.938 -150.0564 -165.4558 14.5499 -0.0273 179.987 0.0471 -179.9608 -179.9936 0.023 -0.0443 179.9637 -179.9775 0.0054 -0.0045 179.9694 0.01 179.9962 -179.997 -0.0108 -179.991 -0.008 0.0161 179.9992 0.002 179.9049 179.9945 -0.1026 179.9967 0.5412 0.0104 -179.4451 179.9274 0.0076 0.0217 -179.8981 0.0649 -179.9271 179.9839 -0.0081 -179.9932 -0.541 -0.0011 179.4511 -179.9893 2.1058 0.0051 -177.8998 179.9924 0.0715 -0.002 -179.9229 -179.9151 -2.0452 -0.0006 177.8694 149.8964 -30.0854 -30.0181 150.0001 -0.007 179.7051 179.9076 -0.3803 -0.0055 -179.9142 179.9164 0.0078 -0.004 179.1028 179.9787 -0.9144 0.01 179.9187 -179.7099 0.1987 179.2729 -59.8565 58.3735 59.9964 -179.1329 -60.9029 -59.2636 61.6071 179.8371 -179.3272 -58.4163 59.815 59.2662 -179.8229 -61.5917 -59.9933 60.9175 179.1488 -90.0172 151.7305 30.1726 90.0096 -28.2427 -149.8006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133050 LenC2= 19227 LenP2D= 57512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.09D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00181 0.00419 0.00552 0.00570 0.00849 0.01335 0.01380 0.01534 0.01644 0.01791 0.01851 0.01875 0.01979 0.01995 0.02033 0.02039 0.02078 0.02104 0.02122 0.02130 0.02136 0.02147 0.02149 0.02155 0.02159 0.02159 0.02161 0.02170 0.02177 0.02190 0.02195 0.02216 0.02309 0.02410 0.02586 0.02967 0.04511 0.04648 0.05557 0.05589 0.05701 0.05735 0.05753 0.05784 0.05794 0.05818 0.06970 0.07833 0.11155 0.11191 0.11259 0.13526 0.13767 0.15002 0.15459 0.15794 0.15848 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16015 0.16018 0.16055 0.16102 0.16189 0.16310 0.21064 0.21595 0.21978 0.22029 0.22422 0.22746 0.23146 0.23299 0.23430 0.23707 0.23821 0.23902 0.24217 0.24730 0.24992 0.25002 0.25031 0.25044 0.25078 0.25207 0.25436 0.26902 0.28672 0.30650 0.30974 0.31081 0.31985 0.33986 0.33999 0.34167 0.34202 0.34242 0.34244 0.34248 0.34286 0.34384 0.34407 0.34515 0.34530 0.34878 0.35099 0.35112 0.35160 0.35176 0.35243 0.35278 0.35634 0.35857 0.37944 0.38827 0.40317 0.40681 0.41287 0.41694 0.42216 0.42366 0.42539 0.43749 0.44716 0.45006 0.45597 0.45896 0.46024 0.46325 0.46377 0.46678 0.46908 0.47574 0.47951 0.49520 0.50425 0.52131 0.52950 0.53650 0.54286 0.55532 0.57169 0.59403 0.61961 RFO step: Lambda=-2.62734217D-08. 1 2 0.00067846 0.00000032 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 3.38044 3.46951 2.63403 2.79181 2.62641 2.79970 2.77215 1.86845 2.62438 2.68899 1.92766 2.63863 2.53904 2.57080 2.60138 2.67412 2.48707 2.71974 2.75542 2.70402 2.69584 2.64655 2.06760 2.73964 2.64085 2.67429 2.69229 2.06394 2.68089 2.79643 2.68358 2.06098 2.66008 2.07565 2.63087 2.66588 2.06586 2.07010 2.06905 2.88295 2.09792 2.09797 2.88195 2.09544 2.09548 2.05549 2.83739 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2.07010 2.06905 2.88294 2.09792 2.09798 2.88194 2.09544 2.09548 2.05548 2.83743 2.08846 2.08430 2.08428 2.08841 2.08451 2.08451 2.09488 2.10119 1.51134 2.05636 2.04731 1.91652 2.29333 2.00988 1.97997 2.01679 2.04800 1.96789 2.02251 2.07349 2.18719 2.13609 2.05870 2.08840 2.09025 2.07866 2.11428 2.11367 2.11007 2.05944 2.18620 2.00539 2.09159 2.01124 2.18651 2.08544 2.16260 2.03161 2.08897 2.11377 2.03376 2.13566 2.10510 2.09376 2.08432 2.09583 2.05309 2.13426 2.09298 2.09532 2.09489 2.08415 1.98572 2.21329 2.08927 2.07543 2.11848 2.10555 2.08599 2.09164 2.22870 2.04146 2.01303 1.86249 1.90687 1.90748 1.94396 1.94305 1.89932 1.86199 1.90390 1.90368 1.94836 1.94826 1.89669 1.96049 2.08275 2.23968 1.99931 2.09654 2.18624 1.92077 1.93054 1.93104 1.89520 1.89517 1.89021 1.91819 1.93186 1.93238 1.89474 1.89465 1.89109 1.87555 1.95601 1.94022 1.89285 1.90564 1.89255 -0.00158 -3.12083 0.00446 -3.08940 0.00183 -3.13967 3.13645 -1.04298 1.03345 -3.13958 0.00263 3.13884 -1.03726 1.03200 2.87572 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0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.519949e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 12 12 13 14 15 15 16 17 17 17 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 27 28 28 28 29 29 29 30 30 26 27 13 24 14 25 30 52 11 15 33 10 23 11 23 20 27 10 11 12 16 13 31 14 16 18 19 32 18 20 21 34 22 35 26 22 36 37 38 28 39 40 29 41 42 43 30 44 45 46 47 48 49 50 51 1.7888 1.836 1.3939 1.4774 1.3898 1.4815 1.467 0.9887 1.3888 1.423 1.0201 1.3963 1.3436 1.3604 1.3766 1.4151 1.3161 1.4392 1.4581 1.4309 1.4266 1.4005 1.0941 1.4498 1.3975 1.4152 1.4247 1.0922 1.4187 1.4798 1.4201 1.0906 1.4077 1.0984 1.3922 1.4107 1.0932 1.0954 1.0949 1.5256 1.1102 1.1102 1.5251 1.1089 1.1089 1.0877 1.5015 1.1052 1.103 1.103 1.1051 1.1031 1.1031 1.1086 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 13 14 30 11 11 15 10 11 20 10 10 11 6 6 9 5 5 7 9 9 13 2 2 12 3 3 13 5 5 18 10 10 14 18 18 20 15 15 17 15 15 22 8 8 17 17 17 22 19 19 21 6 6 7 2 2 2 28 28 39 3 3 3 29 29 41 1 1 20 1 1 8 24 24 24 44 44 45 25 25 25 47 47 48 4 4 4 27 27 50 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 24 25 52 15 33 33 23 23 27 11 12 12 9 16 16 7 9 9 13 31 31 12 14 14 13 16 16 18 19 19 14 32 32 20 21 21 17 34 34 22 35 35 17 26 26 22 36 36 21 37 37 7 38 38 28 39 40 39 40 40 29 41 42 41 42 42 20 43 43 8 30 30 44 45 46 45 46 46 47 48 49 48 49 49 27 50 51 50 51 51 86.5937 117.8175 117.3026 109.8066 131.4002 115.1579 113.4417 115.5542 117.3434 112.7523 115.8797 118.804 125.3162 122.3893 117.9557 119.655 119.7625 119.0986 121.1389 121.1028 120.899 117.9981 125.2581 114.9016 119.8404 115.2344 125.2771 119.4885 123.9086 116.402 119.6892 121.1093 116.5272 122.3636 120.6122 119.9654 119.4224 120.0811 117.6343 122.2845 119.9195 120.0531 120.0273 119.4135 113.7745 126.8108 119.7058 118.9122 121.382 120.6389 119.5176 119.8435 127.6944 116.9659 115.3397 106.7119 109.2558 109.2926 111.379 111.328 108.8235 106.6832 109.0878 109.0744 111.6297 111.6273 108.6724 112.3277 119.332 128.3255 114.5509 120.1269 125.2592 110.0523 110.6118 110.6398 108.5873 108.5848 108.301 109.9058 110.6891 110.7143 108.5605 108.5551 108.3514 107.4612 112.0661 111.1667 108.4577 109.182 108.438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 26 26 24 24 13 13 13 25 25 14 14 14 52 52 52 15 15 33 33 11 11 33 33 23 23 10 10 23 23 11 11 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 6 6 9 9 9 9 31 31 2 2 12 12 3 3 13 13 5 5 19 19 5 5 18 18 20 20 21 21 18 18 21 21 18 18 20 20 15 15 35 35 8 8 17 17 17 17 36 36 2 2 2 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 1 1 1 8 8 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 26 26 27 27 13 13 24 24 24 14 14 25 25 25 30 30 30 11 11 11 11 15 15 15 15 10 10 23 23 11 11 23 23 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 20 43 8 30 12 14 28 39 40 13 16 29 41 42 27 50 51 7 9 7 9 18 19 18 19 9 16 7 38 5 9 6 38 17 26 1 30 6 16 6 16 5 7 5 7 13 31 13 31 14 32 14 32 2 14 2 14 3 16 3 16 10 32 10 32 17 34 17 34 22 35 22 35 15 34 15 34 8 26 8 26 22 36 22 36 21 37 21 37 1 43 1 43 19 37 19 37 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 4 50 51 4 50 -0.0882 -178.8058 0.2462 -177.0159 0.1335 -179.865 179.6839 -59.7821 59.1905 -179.8583 0.1831 179.8146 -59.4617 59.1011 164.7857 -76.1598 45.369 0.7165 -179.2679 -179.4726 0.543 0.093 179.912 -179.7205 0.0985 -0.0182 179.9228 0.0902 -179.9398 179.9177 -0.0982 -0.0323 179.9973 179.8842 0.2638 -0.3351 176.7648 -0.0961 179.964 179.8329 -0.1071 -179.8598 0.156 0.2165 -179.7677 0.0669 -179.7927 179.9886 0.1289 -179.8981 0.0772 0.0446 -179.9802 -179.9628 0.0357 -0.0991 179.8994 -0.0619 179.8992 179.9395 -0.0994 -179.9843 0.0419 0.0588 -179.915 179.7914 -0.0719 -0.022 -179.8852 -179.7494 0.1821 0.0776 -179.9909 179.9525 -0.1908 -0.076 179.7807 177.9571 -2.4768 -2.0146 177.5515 0.1184 -179.9362 -179.9097 0.0356 -0.0351 179.9766 -179.9666 0.0451 -0.0705 178.5045 -179.6574 -1.0825 -0.063 179.9253 179.9931 -0.0187 -179.9972 -60.01 60.0008 60.8389 -179.1739 -59.1631 -60.8173 59.17 179.1807 -179.871 -59.9623 60.2111 61.0455 -179.0457 -58.8724 -60.8051 59.1036 179.277 -23.3342 -144.678 97.3432 159.7158 38.3721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.32539999999966 AuxInfo=1/0/N:28,29,24,25,22,21,19,18,12,16,30,26,23,17,15,9,10,20,13,14,27,11,6,7,5,8,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.2/rA:52SOOONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s5s7s9;s9;s2s12;s3s13;s5;s10s14;;s15s17;s15;s8s17;s17;s19s21;s6s7;s2;s3;s1s20;s1s8;s24;s25;s4s27;s12;s16;s5;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587195 0.0528251 0.0513000 -14.00625 -14.00143 -13.99313 -9.99117 -9.97665 -9.97579 -9.95896 -9.95780 -9.95631 -9.95576 -9.95558 -9.94999 -9.94865 -9.93767 -9.92937 -9.92684 -9.92331 -9.91165 -9.91019 -9.90278 -9.90153 -9.89757 -9.89286 -9.89117 -9.89107 -7.73377 -5.75457 -5.74987 -5.74610 -1.00450 -0.98712 -0.95234 -0.93144 -0.91525 -0.87985 -0.82726 -0.79992 -0.78211 -0.76141 -0.73959 -0.72555 -0.71747 -0.69700 -0.68535 -0.68263 -0.67134 -0.62924 -0.62285 -0.60271 -0.59304 -0.57556 -0.57073 -0.56203 -0.54632 -0.53362 -0.51431 -0.51393 -0.50138 -0.49083 -0.48618 -0.47707 -0.47212 -0.45396 -0.44480 -0.44004 -0.43805 -0.43518 -0.42556 -0.41788 -0.41108 -0.40700 -0.40242 -0.39043 -0.38788 -0.38304 -0.38026 -0.37516 -0.37155 -0.36873 -0.36653 -0.35245 -0.35078 -0.34697 -0.34508 -0.34189 -0.33566 -0.32278 -0.31781 -0.31229 -0.30603 -0.30003 -0.29441 -0.28993 -0.27604 -0.26265 -0.25730 -0.24840 -0.24735 -0.23988 -0.23274 -0.22116 -0.21719 -0.21634 -0.20518 -0.19900 -0.18333 -0.09713 -0.06666 -0.05570 -0.04327 -0.03251 -0.01374 0.01173 0.02610 0.03400 0.04565 0.05433 0.05666 0.07507 0.08099 0.08611 0.09063 0.09824 0.10367 0.10879 0.11010 0.11983 0.12188 0.12553 0.13320 0.13697 0.14015 0.14556 0.14776 0.15115 0.15694 0.15733 0.16101 0.16317 0.17152 0.17230 0.17347 0.17486 0.17919 0.18242 0.18372 0.19088 0.19214 0.20184 0.20668 0.21519 0.21939 0.22495 0.22625 0.22941 0.23145 0.23637 0.24301 0.24580 0.25051 0.25748 0.25871 0.26312 0.26709 0.26982 0.27257 0.27493 0.27999 0.28630 0.28990 0.29404 0.29659 0.30142 0.30965 0.31249 0.31629 0.31989 0.32655 0.32805 0.33095 0.33793 0.34186 0.34642 0.34879 0.35525 0.35904 0.36009 0.36425 0.37003 0.37232 0.37547 0.37787 0.38386 0.39134 0.39328 0.39706 0.39807 0.40376 0.40777 0.41471 0.41614 0.42087 0.42678 0.42948 0.43588 0.43715 0.44303 0.44723 0.45466 0.46121 0.46756 0.47665 0.48452 0.48984 0.50426 0.51015 0.51309 0.52278 0.52569 0.53589 0.54145 0.55427 0.56399 0.56830 0.57623 0.58333 0.59607 0.60203 0.61177 0.61786 0.62332 0.62610 0.63228 0.63646 0.64701 0.65923 0.66431 0.67190 0.67709 0.68382 0.68829 0.69300 0.70418 0.71603 0.72811 0.74158 0.76249 0.76381 0.77207 0.79393 0.80333 0.80969 0.82582 0.83053 0.83542 0.84000 0.85886 0.86764 0.87706 0.87957 0.88777 0.89207 0.89694 0.91609 0.92037 0.93751 0.94681 0.95141 0.95594 0.96018 0.97578 0.99082 0.99434 1.00548 1.00831 1.01342 1.02442 1.03082 1.03355 1.04178 1.06406 1.06841 1.07995 1.09120 1.09889 1.09986 1.11376 1.11840 1.12718 1.13816 1.16049 1.16555 1.19737 1.20418 1.20714 1.21560 1.23004 1.24924 1.26790 1.27836 1.29926 1.32717 1.33426 1.36150 1.39379 1.43194 1.44680 1.46756 1.48575 1.56377 1.67185 1.76243 1.78297 5.07813 5.11510 5.22850 7.41987 22.28390 22.32872 22.45346 22.48891 22.49536 22.49996 22.50645 22.51359 22.56802 22.59414 22.60339 22.61930 22.62151 22.62620 22.64747 22.65925 22.71013 22.71704 22.72573 22.74103 22.81181 22.82023 31.50918 31.54002 31.54905 31.57537 41.48096 41.56489 41.57420 191.68587 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 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338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12801 -18.78781 -18.78665 -18.76100 -14.03383 -14.00625 -14.00143 -13.99313 -9.99117 -9.97665 -9.97579 -9.95896 -9.95780 -9.95631 -9.95576 -9.95558 -9.94999 -9.94865 -9.93767 -9.92937 -9.92684 -9.92331 -9.91165 -9.91019 -9.90278 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0.00007 0.00028 -0.02336 -0.00001 -0.00002 -0.00014 0.00005 0.00000 0.00000 0.00088 -0.00004 -0.00009 -0.00004 0.00000 -0.00002 0.00005 0.00003 0.00000 0.00172 0.00000 0.00004 -0.00026 0.00033 0.00004 0.00017 0.00008 0.00020 0.00004 0.00005 0.00060 0.00033 0.00027 0.00035 0.00000 0.00039 0.00001 0.00076 0.00006 -0.00006 -0.00016 -0.00012 0.00002 0.00367 -0.00013 -0.00888 -0.00046 0.00105 0.00009 0.00183 -0.00360 0.00631 0.01899 0.00028 0.00701 0.01453 -0.02444 -0.00867 -0.02885 -0.01486 0.00247 0.00170 0.00231 -0.00601 -0.00358 -0.01217 0.00406 0.01027 0.00812 -0.00348 -0.00688 0.00638 0.11627 -0.02550 -0.01288 0.00071 0.01319 -0.02861 -0.00648 -0.00170 0.01702 0.01304 0.01263 -0.02708 0.00501 -0.01948 0.00457 -0.01872 -0.02841 0.03801 -0.03227 0.03059 -0.00309 0.00812 -0.01376 -0.00185 -0.00963 -0.00194 0.00435 0.00436 -0.00967 -0.00081 -0.00500 -0.01174 -0.09248 -0.00627 0.00372 -0.00449 0.00623 0.02168 -0.00699 -0.03035 -0.00406 0.00621 -0.00098 -0.02772 -0.01010 0.00338 0.00217 -0.12102 -0.02794 0.14269 0.01664 0.02314 0.05251 0.14995 0.29441 0.01228 -0.99393 0.01585 0.01149 0.33513 -0.14835 -0.02471 0.00099 0.27664 0.01872 0.00009 -0.12844 -0.08846 -0.03659 -0.00410 -0.00943 0.03714 0.06259 -0.03292 -0.00173 0.49254 1.05997 -0.06876 -0.15307 0.02209 0.09759 0.09405 -0.45874 0.28755 -0.22478 0.38574 0.17366 -0.19407 0.14578 -0.15882 -0.26879 -0.05105 0.06163 0.01108 -0.01517 0.15262 0.15198 -0.00546 0.07389 -0.05365 -0.02969 -0.09330 -0.04086 0.02715 -0.17994 -0.00248 -0.04971 0.05600 -0.08019 0.16544 0.11855 0.01372 0.05790 -0.03245 0.16646 0.06382 0.19450 -0.06055 0.01937 -0.15122 0.10488 -0.03352 0.00138 -0.02061 0.14290 0.08056 -0.01359 0.01525 0.20871 -0.04339 -0.00755 0.03327 -0.27019 -0.15054 0.12858 0.09138 0.15067 0.10506 0.02691 -0.01403 -0.07107 -0.13653 0.05186 0.00560 0.04694 0.09158 -0.03852 0.04351 0.00691 -0.04177 -0.02732 -0.04121 0.04284 -0.11348 -0.19997 0.06078 -0.14638 0.00787 -0.15413 -0.24298 0.26150 0.01427 0.01675 0.05537 -0.08297 -0.01101 -0.06404 0.13207 0.05036 -0.04922 0.06485 -0.03980 0.04468 0.00260 0.03111 -0.06057 0.06307 -0.01339 0.01905 -0.08317 -0.01776 0.11573 0.00185 0.10717 0.12758 0.32743 -0.03485 0.09390 -0.19904 0.14912 0.01065 -0.03928 0.20143 0.13849 0.35225 -0.90103 0.16223 -0.86661 -0.43453 0.04572 -0.62200 -0.20000 -0.19139 -0.14976 -0.45023 1.04658 -0.75243 -0.73378 -0.34873 0.23117 -0.07536 -0.03010 -0.02341 0.03675 0.15304 -0.09154 -0.00479 0.06583 0.00856 0.07596 -0.07268 -0.02621 -0.01322 -0.02469 0.01110 -0.06655 -0.00930 -0.02485 -0.01762 -0.02376 -0.00418 -0.02496 0.04692 0.00148 -0.01227 -0.03173 -0.00731 -0.21957 -0.31343 -0.72250 -0.08286 0.02479 -0.04422 -0.05092 0.03763 0.00849 0.17909 0.01422 -0.00830 0.02954 0.02304 -0.00036 -0.00166 0.01217 0.01619 -0.01923 -0.05690 -0.02559 -0.03889 -0.04928 0.00001 0.00017 -0.00020 0.00000 0.00095 -0.00382 -0.00319 0.04223 -0.02634 0.02981 -0.01123 0.00031 -0.00418 -0.00258 -0.00140 0.00136 -0.00133 0.00216 -0.00623 0.00209 0.00872 -0.00119 -0.00109 -0.04101 0.00015 -0.00012 -0.01098 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.1349 1.7886 -5.3489 5.7530 -172.3082 -174.8714 -170.2824 -0.7424 -4.5904 9.4601 0.1792 -2.3841 2.2049 -0.7424 -4.5904 9.4601 96.7726 79.4134 17.1205 -38.4949 -41.0727 -254.3951 10.9596 28.1492 23.6169 14.8782 -19973.9510 -3126.5695 -2409.3973 708.5599 -1212.0370 234.9026 0.2093 -127.0275 -25.3165 -4147.5700 -3332.2922 -867.2118 192.5942 167.1938 38.4691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.32539999999966 AuxInfo=1/0/N:28,29,24,25,22,21,19,18,12,16,30,26,23,17,15,9,10,20,13,14,27,11,6,7,5,8,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.2/rA:52SOOONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s5s7s9;s9;s2s12;s3s13;s5;s10s14;;s15s17;s15;s8s17;s17;s19s21;s6s7;s2;s3;s1s20;s1s8;s24;s25;s4s27;s12;s16;s5;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3416822 0.0461396 0.0407192 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= 319 319 319 319 319 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133050 LenC2= 18444 LenP2D= 55206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.31D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 316 317 317 318 318 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1691.90126447607 -1691.89969137534 0.001573100733 -1692.26178673459 -0.362095359250 -1692.31642869317 -0.054641958585 -1692.43431116867 -0.117882475493 -1692.43876247781 -0.004451309147 -1692.43992675533 -0.001164277515 -1692.44019656834 -0.000269813013 -1692.44022971631 -0.000033147967 -1692.44017533903 0.000054377273 -1692.44017447683 0.000000862203 -1692.44017610086 -0.000001624026 -1692.44017634540 -0.000000244545 -1692.44017639506 -0.000000049657 -1692.44017639781 -0.000000002750 -1692.44017639824 -0.000000000426 -1692.44017639833 -0.000000000093 -1692.44017639830 0.000000000027 -1692.44017640 18 1.687730121655e+03 -9.611150137393e+03 3.407466723249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363862. IVT= 395294 IEndB= 395294 NGot= 2818572288 MDV= 888201739 LenX= 888201739 LenY= 888077394 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= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46492580e-01 7.03681700e-01 -2.10441131e+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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004773436 -0.058585494 -0.012906057 -0.034180613 0.002048092 0.006264022 -0.018523137 0.028629892 0.006049885 0.015919911 -0.007611481 0.027352617 -0.021451799 0.007466515 0.005496810 0.014628390 -0.036474769 0.014576167 0.013533107 0.008259594 -0.002315863 0.003358773 0.009221449 0.001122729 -0.007856483 0.023738596 -0.004946534 -0.012495800 0.004260998 -0.004650639 0.057382546 0.024984246 0.008977862 -0.003468241 0.002400506 -0.001250632 0.026552368 0.019925288 0.009769705 0.000908878 -0.037904243 0.012986897 -0.004179578 -0.019883574 0.003717060 -0.020326661 -0.005239586 -0.006377779 -0.004653669 0.005204025 0.002170190 -0.007038359 -0.006200927 -0.003358835 -0.005371170 0.012866768 0.007500596 -0.010884085 -0.000558957 0.007733766 0.012871707 0.014980634 0.005695961 0.000884069 0.004534376 0.000412065 -0.012811966 -0.025225554 -0.000958540 0.008765839 0.015600499 -0.018883035 -0.008580599 -0.018699789 -0.017665627 -0.017098483 -0.004877954 0.008709816 0.027519571 0.024578046 -0.023377054 -0.007154234 0.001265206 0.001864127 -0.005078436 0.005474676 0.001851857 -0.003604007 0.008624733 -0.010947063 0.002973764 0.003373122 -0.002097037 -0.000752973 -0.003515736 0.000624957 -0.004774279 0.006375966 -0.002095822 -0.000844449 -0.003297237 -0.001322866 -0.005438036 0.003060645 0.004083771 0.004869657 -0.002724623 -0.003406748 0.001778738 0.004983292 0.002824690 0.003689090 -0.006575682 0.003561039 0.008034180 0.006408832 0.000435609 0.006014551 -0.005930607 -0.001594899 0.008198830 -0.001532749 -0.001812527 -0.000139959 -0.009885880 0.001124868 -0.002545342 0.000754451 0.003753689 0.003321650 0.003631246 -0.005336572 -0.003075274 -0.004838167 -0.002688653 -0.002345334 0.004946640 0.002749011 -0.001145903 -0.005176865 -0.004868421 -0.005246668 -0.000869785 0.003086896 0.001838581 0.005223669 -0.003236956 -0.007977206 0.008887016 -0.005485245 -0.006781998 -0.007267653 -0.008854058 0.018007109 0.001168296 -0.004059196 0.058585494 0.012868856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1692.50889566524 -1692.50890998699 -0.000014321749 -1692.50890996586 0.000000021128 -1692.50891007416 -0.000000108292 -1692.50891009201 -0.000000017853 -1692.50891009784 -0.000000005833 -1692.50891009787 -0.000000000028 -1692.50891009800 -0.000000000135 -1692.50891010 8 1.685332444799e+03 -9.438932719195e+03 3.323193835115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363862. IVT= 395294 IEndB= 395294 NGot= 2818572288 MDV= 888201739 LenX= 888201739 LenY= 888077394 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= 62128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.118517 -18.803115 -18.800146 -18.776618 -14.047205 -14.005582 -13.992447 -13.988342 -9.992786 -9.981439 -9.979665 -9.969915 -9.968989 -9.966293 -9.961709 -9.954856 -9.951438 -9.947643 -9.942109 -9.931741 -9.926110 -9.925921 -9.916741 -9.910233 -9.908587 -9.905845 -9.901626 -9.896806 -9.894408 -9.893264 -7.719485 -5.740891 -5.736642 -5.731700 -0.989363 -0.971126 -0.944922 -0.912525 -0.888575 -0.873561 -0.806026 -0.784331 -0.769524 -0.728891 -0.727698 -0.715246 -0.709837 -0.690751 -0.681787 -0.675940 -0.663857 -0.626242 -0.615535 -0.592332 -0.589785 -0.575004 -0.560823 -0.551299 -0.536975 -0.525662 -0.509477 -0.505100 -0.490673 -0.481943 -0.480716 -0.463420 -0.451121 -0.446647 -0.443084 -0.434860 -0.432599 -0.426580 -0.423507 -0.418563 -0.406694 -0.397326 -0.396921 -0.382073 -0.374054 -0.371878 -0.370993 -0.369142 -0.363765 -0.358321 -0.356595 -0.355526 -0.348815 -0.345092 -0.339861 -0.337941 -0.334409 -0.321568 -0.319103 -0.309667 -0.305676 -0.298692 -0.295152 -0.285761 -0.285639 -0.282641 -0.263829 -0.251022 -0.245016 -0.234519 -0.231303 -0.227181 -0.212726 -0.204632 -0.193960 -0.193261 -0.179451 -0.077235 -0.067633 -0.051359 -0.042191 -0.028947 -0.005364 -0.001734 0.018184 0.019334 0.033543 0.043818 0.046239 0.064366 0.067999 0.075932 0.082730 0.088667 0.089763 0.094804 0.102249 0.115777 0.120622 0.129411 0.130025 0.134424 0.137761 0.141656 0.144526 0.150207 0.152344 0.156502 0.157792 0.159180 0.160391 0.164561 0.168282 0.174012 0.174505 0.180125 0.180759 0.181038 0.188525 0.194442 0.196129 0.205997 0.211329 0.219301 0.228447 0.237731 0.238942 0.240317 0.245077 0.252093 0.255076 0.256572 0.262750 0.265997 0.268852 0.270780 0.273090 0.273746 0.274907 0.276538 0.281040 0.284872 0.288489 0.292932 0.294136 0.299048 0.303726 0.307665 0.317691 0.318747 0.319016 0.325976 0.329132 0.337164 0.340799 0.345459 0.349724 0.350434 0.359555 0.363027 0.363359 0.369897 0.373045 0.382756 0.383298 0.387839 0.390942 0.392071 0.397953 0.406407 0.409660 0.413173 0.413279 0.415758 0.422274 0.425171 0.428106 0.432608 0.434370 0.437744 0.449642 0.455884 0.462829 0.479218 0.482979 0.489254 0.494214 0.499019 0.523723 0.527412 0.531749 0.545874 0.550042 0.553909 0.558542 0.570224 0.575814 0.579320 0.588276 0.590306 0.600200 0.602878 0.609013 0.614697 0.624539 0.627843 0.646358 0.648413 0.656450 0.668136 0.679442 0.695916 0.701276 0.707325 0.719443 0.728556 0.754774 0.761163 0.762804 0.778411 0.790320 0.793605 0.804922 0.832028 0.836939 0.844795 0.852752 0.857269 0.869638 0.878344 0.886102 0.895595 0.898337 0.915083 0.925274 0.929099 0.936567 0.951458 0.964913 0.973656 0.979430 0.988263 1.004147 1.009228 1.022539 1.025883 1.033820 1.049043 1.054764 1.062678 1.069409 1.070321 1.070456 1.072282 1.082005 1.087281 1.113108 1.120744 1.135599 1.160989 1.164723 1.176282 1.190473 1.199414 1.221325 1.231745 1.240400 1.244702 1.254210 1.271260 1.286545 1.308112 1.342783 1.368146 1.421529 1.440736 1.448100 1.481479 1.490699 1.510875 1.575511 1.606036 1.797057 1.810905 5.090412 5.120300 5.220265 7.424139 22.277728 22.327500 22.444555 22.487063 22.495429 22.499625 22.511770 22.527258 22.576677 22.583261 22.601712 22.617856 22.619352 22.623531 22.638164 22.655358 22.702599 22.718100 22.725368 22.737269 22.791459 22.803153 31.502647 31.545331 31.551350 31.576646 41.453188 41.553209 41.563679 191.678968 121.095952 29.115656 29.115732 29.119164 22.044670 22.045390 22.045144 22.045609 15.955731 15.955219 15.955137 15.958935 15.959424 15.954147 15.959370 15.956291 15.955205 15.953553 15.954506 15.952301 15.953347 15.953135 15.953758 15.952472 15.954522 15.955549 15.956262 15.956255 15.954131 15.952070 18.392821 17.455885 17.460731 17.470181 2.470219 2.594989 2.529144 1.825660 1.867938 1.883359 1.956114 1.634793 1.669157 2.142049 1.648339 1.700062 1.578957 1.638714 1.719349 1.650761 1.754634 1.779947 1.636596 1.615273 1.698745 1.544909 1.621839 1.564546 1.600575 1.522661 1.558657 1.547241 1.656713 1.524015 1.577368 1.570718 1.470341 1.619918 1.057342 1.043089 1.416126 1.294120 1.581030 1.342939 1.341224 1.083813 1.549334 1.387961 1.475850 1.626222 1.183655 1.467980 1.372928 1.215091 1.378376 1.349943 1.305995 1.226152 1.231205 1.523535 1.796817 1.097117 1.502722 1.212573 1.689280 2.074031 1.982479 2.262158 1.585367 1.434644 1.470262 1.752910 1.431105 1.977606 1.968171 1.972307 1.458768 1.800973 1.416403 1.922992 1.611069 1.732741 1.592670 1.726036 1.689948 1.544115 1.740292 2.186217 1.647216 1.771404 1.822176 1.718142 1.995901 2.174256 2.012832 1.214505 1.149384 1.273236 1.716512 1.275637 1.508348 1.333385 1.834502 1.808493 1.918285 1.316858 1.390946 1.407333 1.220107 1.527217 1.327125 1.250823 1.254049 1.251174 1.376345 1.535146 1.419473 1.039951 1.492878 1.578155 1.834928 1.091548 1.667495 1.654381 1.634499 1.879942 1.876055 1.439178 1.602483 1.863251 1.190711 1.211974 1.630452 1.556262 1.174326 1.537072 1.416196 1.436031 1.288648 1.723168 1.090668 1.315166 1.482987 1.638050 1.254537 1.457814 1.665591 1.626220 1.373919 1.866420 1.816982 1.959284 1.385486 1.825646 1.278493 1.841584 1.646876 1.484359 1.507037 1.962758 1.798896 1.490508 2.239850 1.555795 1.887771 1.602825 2.148513 1.423203 1.987959 2.005945 1.562617 2.494186 2.317768 2.660590 2.495886 2.041694 1.585741 2.387973 2.247067 2.227882 1.544285 2.177199 2.339968 2.441592 2.218338 1.538127 2.662554 2.282027 1.548152 1.903427 2.262253 2.407084 2.795214 1.564639 2.171442 2.424535 2.745079 1.656598 2.403946 2.554180 2.604057 2.442990 2.074385 2.630028 2.178132 2.764608 2.884917 2.409326 2.619665 2.184780 2.373031 2.811269 2.325830 2.106775 2.476115 2.576305 2.244257 2.497079 2.465998 2.089250 2.180596 2.705713 2.557304 2.662278 2.509611 2.330625 2.415905 2.770265 2.785162 2.881313 2.473013 2.957168 2.921467 2.858645 2.760692 2.935914 2.753418 3.089786 2.747207 2.901141 2.756000 2.688611 2.852837 2.887348 2.754514 2.752940 2.776223 2.807745 2.612034 2.542146 2.796055 2.671214 2.756955 2.451319 2.562485 2.571732 2.593807 2.752818 2.616199 2.848865 2.668920 2.948035 2.816801 2.875711 2.830617 2.835142 2.925267 2.906814 3.003771 2.900591 2.945716 2.945591 2.908071 2.683033 2.670694 2.803942 3.033770 3.146201 3.206944 3.620913 3.826355 3.429240 3.719279 3.533381 3.860893 4.550150 5.339123 5.444766 13.838442 13.891457 13.870734 29.773850 57.409905 57.409256 57.414641 57.403609 57.401357 57.400265 57.406200 57.412144 57.405054 57.386262 57.408487 57.401313 57.388917 57.383760 57.401807 57.400952 57.395692 57.395802 57.400212 57.396929 57.382900 57.384210 80.070461 80.069438 80.070797 80.068928 105.853572 105.842620 105.840350 495.259731 1.685332444799D+03 PT19973.800S 2017-04-14T01:43:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74104 1.22736 0.97741 1.00729 1.09568 0.81785 1.79655 1.80033 1.80139 0.21019 0.20910 0.20968 0.68794 0.74204 0.74700 0.43742 0.47377 0.63415 1.13217 0.85953 0.93294 0.89340 1.24249 1.11720 1.12779 0.39152 0.25817 0.29083 1.13217 0.85953 0.93325 0.89388 1.08365 1.25060 1.15171 0.26986 0.35823 0.31451 1.13234 0.85948 0.94759 0.90284 0.96184 1.35914 1.13345 0.18532 0.52373 0.41633 1.15904 0.83119 0.81261 0.75821 0.97688 0.97773 1.18620 0.17393 0.15401 0.47331 1.15969 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74110 1.22725 0.97894 1.00651 1.09903 0.85726 1.79118 1.79788 1.80514 0.21136 0.21010 0.20978 0.61373 0.70186 0.78429 0.31090 0.51383 0.82564 1.13235 0.85930 0.94795 0.90911 1.16323 0.96390 1.29830 0.34801 0.14125 0.46093 1.13235 0.85930 0.94839 0.90716 1.01652 1.11422 1.29407 0.21930 0.27576 0.46142 1.13236 0.85950 0.94597 0.91667 1.03583 1.11604 1.28234 0.27268 0.39468 0.49602 1.15907 0.83117 0.81595 0.76375 0.97281 0.98335 1.17703 0.16446 0.13584 0.47161 1.15979 0.83025 0.88926 0.75889 0.96924 1.08825 0.86115 -0.03666 0.23239 0.29660 1.15968 0.83036 0.87880 0.74735 1.14669 0.91287 0.89153 0.30128 -0.08783 0.32247 1.15974 0.83031 0.88393 0.74609 0.93335 1.12004 0.87804 -0.02908 0.22562 0.28122 1.17424 0.81381 0.74117 0.48814 0.89603 0.91705 0.82423 -0.07013 -0.30282 0.22278 1.17436 0.81380 0.75939 0.41781 0.92020 0.87873 0.78335 -0.05788 0.03457 0.21368 1.17436 0.81400 0.76861 0.28096 0.91205 0.85249 0.79261 0.09355 0.00208 0.19049 1.17423 0.81399 0.73564 0.57678 0.90155 0.92644 0.82947 0.11401 0.09958 0.30591 1.17439 0.81387 0.76853 0.33870 0.89419 0.82526 0.82717 0.07031 -0.06630 0.19512 1.17440 0.81389 0.77204 0.32279 0.77791 0.94836 0.81978 -0.01513 -0.03801 0.20362 1.17438 0.81399 0.76290 0.31902 0.81946 0.94455 0.80839 -0.10229 -0.19308 0.19788 1.17428 0.81398 0.74346 0.56822 0.90985 0.93617 0.80457 0.13607 0.14364 0.27174 1.17436 0.81378 0.75413 0.47558 0.91383 0.91529 0.77425 -0.26304 -0.18452 0.21903 1.17429 0.81385 0.74501 0.60526 0.90189 0.96535 0.77418 0.04627 0.21064 0.23362 1.17433 0.81410 0.74552 0.56137 0.92909 0.89999 0.79982 0.17913 0.10991 0.27294 1.17439 0.81392 0.76567 0.36169 0.85095 0.90635 0.82297 -0.11281 -0.07007 0.21644 1.17436 0.81401 0.75023 0.56946 0.95285 0.90501 0.76094 0.17039 0.09197 0.23852 1.17440 0.81411 0.75370 0.52525 0.91246 0.94118 0.75534 -0.05835 0.14078 0.24499 1.17444 0.81417 0.78160 0.46595 0.89232 0.91797 0.75547 0.20873 0.18329 0.21359 1.17442 0.81420 0.74789 0.61164 0.91175 0.70605 0.96231 0.12080 0.02864 0.17074 1.17442 0.81419 0.74871 0.61291 0.87488 0.73732 0.96748 0.05521 0.07685 0.17834 1.17436 0.81404 0.74014 0.74410 0.88300 0.90702 0.82551 0.20487 0.12085 0.30335 1.17454 0.81398 0.77155 0.53711 0.91793 0.81125 0.80131 -0.03889 0.12373 0.27386 1.17421 0.81433 0.72509 0.69280 0.88371 0.89745 0.93960 0.15034 0.16655 0.23731 1.17421 0.81433 0.72488 0.69288 0.85646 0.92647 0.93818 0.11911 0.20207 0.23553 1.17436 0.81420 0.74203 0.65111 0.86117 0.81767 0.92491 0.13427 0.08974 0.16189 0.52020 0.26757 0.51079 0.20632 0.50209 0.18920 0.50467 0.18387 0.51635 0.26916 0.51213 0.21292 0.51634 0.26010 0.51748 0.24120 0.51439 0.27701 0.51439 0.27725 0.51415 0.27036 0.51412 0.27029 0.50620 0.21792 0.50741 0.28543 0.50797 0.25577 0.50797 0.25569 0.50730 0.28377 0.50825 0.25806 0.50828 0.25815 0.50915 0.25743 0.50945 0.26952 0.48817 0.15189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.314214 -0.224323 -0.228510 -0.452103 -0.475056 -0.049144 -0.103201 -0.029251 0.295497 0.062002 0.118789 -0.477606 0.158760 0.220334 0.454795 -0.501984 0.407297 -0.470364 -0.486196 0.270518 -0.427725 -0.203858 -0.407533 -0.248433 -0.240321 -0.717239 -0.186380 -0.681386 -0.684127 -0.371363 0.212237 0.282885 0.308717 0.311454 0.214488 0.274949 0.223564 0.241321 0.208600 0.208357 0.215495 0.215588 0.275888 0.207166 0.236258 0.236337 0.208930 0.233691 0.233571 0.233428 0.221021 0.359947 0.00000 -6.34814088e-01 1.53427659e+00 -5.67650950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6135 3.8997 -1.4428 4.4602 -123.8144 -168.3879 -189.5131 0.6502 -6.2071 -0.3214 36.7574 -7.8161 -28.9413 0.6502 -6.2071 -0.3214 252.6917 151.0604 170.1069 -129.6137 -45.1651 -33.3172 -77.9569 23.5924 39.3400 18.4867 -19185.4803 -4023.5800 -482.3189 1056.9546 -1393.8330 640.6051 99.7343 -879.1454 152.7867 -4984.9089 -4860.6435 -810.4545 246.7753 -257.2630 243.9711 0 -1692.5089101 9.4E-9 1.306E-5 27.3282275,-5.8110904,-21.5171371,0.4834148,-4.6148382,-0.2389881 C01 [X(C22H22N4O3S1)] -0.6348141 1.5342766 -0.5676509 @ -0.000017133 -0.000014489 0.000011555 0.000009879 -0.000027672 -0.000014316 0.000038904 0.000016806 0.000022149 -0.000019220 0.000004829 -0.000014186 -0.000005775 0.000012778 0.000000898 0.000002303 -0.000015500 -0.000005355 0.000028209 -0.000003199 0.000000354 -0.000012161 -0.000008788 0.000023181 0.000037156 0.000004705 0.000012794 -0.000008713 0.000002099 -0.000004887 -0.000016579 0.000012282 -0.000014793 -0.000020285 -0.000005460 -0.000008572 0.000009275 0.000052709 0.000004968 -0.000045712 -0.000042763 -0.000014041 0.000004354 -0.000011595 0.000003216 -0.000011955 0.000011793 0.000003184 -0.000000493 -0.000016309 0.000002627 -0.000010320 0.000008793 0.000000913 0.000000414 0.000006571 0.000002901 -0.000000910 0.000014501 -0.000020196 0.000003928 0.000009972 -0.000001588 -0.000000868 -0.000003216 0.000004506 -0.000012956 -0.000009435 0.000009049 -0.000011989 0.000026055 0.000013431 -0.000019864 -0.000010708 -0.000008762 0.000021487 -0.000034114 -0.000000133 0.000009822 0.000032493 -0.000007557 -0.000000133 -0.000002207 0.000005657 0.000001203 0.000008844 -0.000008137 0.000020643 -0.000037653 0.000009853 0.000002070 0.000005345 0.000010985 -0.000004767 -0.000003498 -0.000004364 -0.000002764 -0.000001321 -0.000002285 0.000003505 -0.000003464 -0.000003868 -0.000001637 -0.000000825 0.000001391 0.000000474 -0.000000635 0.000003155 0.000003675 0.000001039 0.000002521 0.000003344 -0.000001683 -0.000005153 0.000007416 0.000004286 0.000001843 0.000005237 -0.000000426 -0.000000692 0.000010683 0.000002746 -0.000003566 -0.000002037 -0.000006122 -0.000000450 -0.000005851 0.000005236 -0.000003382 0.000003437 0.000005813 0.000004547 0.000000622 0.000004203 0.000001774 0.000001339 -0.000000716 0.000004325 -0.000000635 -0.000002586 0.000002071 0.000002833 0.000004296 0.000000376 -0.000004284 0.000000180 -0.000002006 -0.000015733 0.000008880 -0.000001931 0.000011442 0.000001139 -0.000007901 0.000009122 -0.000004008 -0.000006103 400.32539999999966 AuxInfo=1/0/N:28,29,24,25,22,21,19,18,12,16,30,26,23,17,15,9,10,20,13,14,27,11,6,7,5,8,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.2/rA:52SOOONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s5s7s9;s9;s2s12;s3s13;s5;s10s14;;s15s17;s15;s8s17;s17;s19s21;s6s7;s2;s3;s1s20;s1s8;s24;s25;s4s27;s12;s16;s5;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000005740 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H22N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.32539999999966 0 1 AuxInfo=1/0/N:28,29,24,25,22,21,19,18,12,16,30,26,23,17,15,9,10,20,13,14,27,11,6,7,5,8,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.2/rA:52SOOONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s5s7s9;s9;s2s12;s3s13;s5;s10s14;;s15s17;s15;s8s17;s17;s19s21;s6s7;s2;s3;s1s20;s1s8;s24;s25;s4s27;s12;s16;s5;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17758.inp" -scrdir="/scratch/" chk=000005740-Freq.chk nprocshared=8 mem=21GB #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 000005740 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000064 0.112749 0.023954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.547756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2737.8975733246 352 820 352 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H22N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.32539999999966 AuxInfo=1/0/N:28,29,24,25,22,21,19,18,12,16,30,26,23,17,15,9,10,20,13,14,27,11,6,7,5,8,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,26.2/rA:52SOOONN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s5s7s9;s9;s2s12;s3s13;s5;s10s14;;s15s17;s15;s8s17;s17;s19s21;s6s7;s2;s3;s1s20;s1s8;s24;s25;s4s27;s12;s16;s5;s18;s19;s21;s22;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3416823 0.0461396 0.0407192 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= 26106 NPrTT= 133050 LenC2= 18444 LenP2D= 55206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.31D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 316 316 317 317 318 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1692.01810965062 -1691.97499717922 0.043112471391 -1692.31901462881 -0.344017449583 -1692.35712557064 -0.038110941834 -1692.50245889628 -0.145333325638 -1692.50695805485 -0.004499158575 -1692.50844068545 -0.001482630598 -1692.50877648723 -0.000335801777 -1692.50881764167 -0.000041154441 -1692.50891839768 -0.000100756013 -1692.50891809773 0.000000299951 -1692.50891885938 -0.000000761646 -1692.50891904598 -0.000000186606 -1692.50891910827 -0.000000062289 -1692.50891911229 -0.000000004016 -1692.50891911249 -0.000000000204 -1692.50891911257 -0.000000000081 -1692.50891911256 0.000000000010 -1692.50891911 18 1.685332529015e+03 -9.438932664143e+03 3.323193642691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1952364442. IVT= 395874 IEndB= 395874 NGot= 2818572288 MDV= 888201159 LenX= 888201159 LenY= 888076814 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= 62128 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1951984231. 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= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.28D+03 2.06D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 5.15D+02 4.44D+00. 156 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.65D+00 9.70D-02. 156 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.96D-03 3.59D-03. 122 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 3.43D-07 4.03D-05. 28 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 3.15D-11 4.67D-07. 2 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 5.73D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-14 Solved reduced A of dimension 776 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 562.907 0.462 346.958 -3.009 0.541 135.176 906.750 17.217 779.936 -4.469 2.751 215.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5951.300S 2017-04-14T01:56:25.000+02:00 -88.11852 -18.80311 -18.80015 -18.77662 -14.04720 -14.00559 -13.99245 -13.98834 -9.99279 -9.98145 -9.97967 -9.96992 -9.96898 -9.96630 -9.96171 -9.95485 -9.95143 -9.94764 -9.94212 -9.93174 -9.92611 -9.92593 -9.91674 -9.91024 -9.90858 -9.90584 -9.90162 -9.89681 -9.89440 -9.89326 -7.71949 -5.74090 -5.73665 -5.73171 -0.98936 -0.97113 -0.94492 -0.91252 -0.88858 -0.87356 -0.80603 -0.78433 -0.76952 -0.72889 -0.72770 -0.71525 -0.70984 -0.69075 -0.68179 -0.67594 -0.66386 -0.62624 -0.61554 -0.59233 -0.58978 -0.57501 -0.56082 -0.55130 -0.53698 -0.52566 -0.50947 -0.50510 -0.49067 -0.48194 -0.48072 -0.46342 -0.45112 -0.44665 -0.44308 -0.43486 -0.43260 -0.42658 -0.42351 -0.41856 -0.40670 -0.39733 -0.39692 -0.38208 -0.37405 -0.37188 -0.37100 -0.36914 -0.36377 -0.35832 -0.35660 -0.35553 -0.34882 -0.34509 -0.33986 -0.33794 -0.33441 -0.32157 -0.31910 -0.30966 -0.30568 -0.29869 -0.29515 -0.28576 -0.28564 -0.28264 -0.26383 -0.25102 -0.24502 -0.23452 -0.23130 -0.22719 -0.21273 -0.20463 -0.19396 -0.19326 -0.17945 -0.07724 -0.06764 -0.05136 -0.04219 -0.02895 -0.00537 -0.00174 0.01818 0.01934 0.03354 0.04382 0.04623 0.06436 0.06800 0.07593 0.08273 0.08867 0.08976 0.09480 0.10227 0.11578 0.12062 0.12941 0.13002 0.13443 0.13777 0.14166 0.14453 0.15022 0.15235 0.15650 0.15780 0.15918 0.16039 0.16457 0.16827 0.17402 0.17450 0.18011 0.18076 0.18103 0.18852 0.19444 0.19613 0.20599 0.21132 0.21930 0.22843 0.23773 0.23887 0.24025 0.24508 0.25210 0.25506 0.25657 0.26275 0.26599 0.26886 0.27078 0.27309 0.27377 0.27490 0.27654 0.28106 0.28489 0.28851 0.29294 0.29416 0.29906 0.30373 0.30765 0.31768 0.31874 0.31894 0.32597 0.32914 0.33716 0.34081 0.34546 0.34971 0.35044 0.35956 0.36299 0.36335 0.36990 0.37305 0.38274 0.38333 0.38783 0.39092 0.39208 0.39798 0.40641 0.40966 0.41319 0.41326 0.41576 0.42228 0.42520 0.42811 0.43262 0.43438 0.43774 0.44964 0.45588 0.46281 0.47926 0.48298 0.48922 0.49420 0.49903 0.52372 0.52740 0.53175 0.54587 0.55004 0.55389 0.55854 0.57021 0.57582 0.57932 0.58828 0.59031 0.60020 0.60287 0.60901 0.61471 0.62454 0.62783 0.64636 0.64841 0.65646 0.66815 0.67944 0.69591 0.70125 0.70732 0.71944 0.72855 0.75476 0.76115 0.76278 0.77841 0.79031 0.79362 0.80491 0.83202 0.83694 0.84480 0.85273 0.85726 0.86964 0.87834 0.88610 0.89559 0.89836 0.91508 0.92528 0.92911 0.93657 0.95145 0.96491 0.97365 0.97944 0.98826 1.00414 1.00923 1.02252 1.02588 1.03382 1.04903 1.05474 1.06268 1.06941 1.07032 1.07045 1.07224 1.08200 1.08723 1.11312 1.12073 1.13557 1.16092 1.16471 1.17624 1.19041 1.19938 1.22128 1.23175 1.24040 1.24472 1.25419 1.27126 1.28655 1.30811 1.34277 1.36814 1.42152 1.44072 1.44808 1.48147 1.49069 1.51086 1.57550 1.60604 1.79706 1.81090 5.09040 5.12032 5.22025 7.42414 22.27773 22.32750 22.44455 22.48707 22.49543 22.49962 22.51177 22.52726 22.57668 22.58325 22.60171 22.61786 22.61936 22.62353 22.63816 22.65536 22.70260 22.71810 22.72537 22.73727 22.79146 22.80316 31.50265 31.54532 31.55135 31.57665 41.45319 41.55321 41.56368 191.67896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.314226 -0.224301 -0.228486 -0.452101 -0.474847 -0.049123 -0.103154 -0.029233 0.295437 0.062026 0.118507 -0.477581 0.158687 0.220291 0.454764 -0.501965 0.407239 -0.470255 -0.486255 0.270519 -0.427700 -0.203905 -0.407380 -0.248373 -0.240475 -0.717182 -0.186514 -0.681346 -0.684080 -0.371340 0.212265 0.282920 0.308700 0.311419 0.214500 0.274923 0.223581 0.241272 0.208610 0.208357 0.215540 0.215631 0.275900 0.207142 0.236236 0.236313 0.208933 0.233682 0.233565 0.233436 0.221025 0.359953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N N C C C C C C C C C C C C C C C C C C C C C C 0.314226 -0.224301 -0.228486 -0.092147 -0.166147 -0.049123 -0.103154 -0.029233 0.295437 0.062026 0.118507 -0.265316 0.158687 0.220291 0.454764 -0.219045 0.407239 -0.158837 -0.271756 0.270519 -0.152777 0.019675 -0.166108 0.168594 0.190697 -0.441282 -0.186514 -0.001656 -0.007900 0.083121 0.00000 7.71462803e-01 1.51617950e+00 4.30448957e-01 5.62907165e+02 4.62356897e-01 3.46957856e+02 -3.00864120e+00 5.40932322e-01 1.35176293e+02 -3.0532 -2.1582 -0.0019 -0.0017 -0.0008 6.4289 13.8283 17.4714 25.8944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4226 17.3740 25.8732 32.6099 42.4492 58.6729 63.4495 72.2761 90.3144 93.3167 96.4932 112.5231 126.9316 130.2360 143.3263 152.3534 180.7309 187.2205 207.5965 238.3661 240.3188 242.5544 245.6064 259.5734 263.1393 276.9729 278.5837 304.7660 317.7336 330.7345 363.7445 389.1104 395.0929 440.6210 449.9785 468.2713 492.4907 499.5219 523.7669 546.5093 567.3430 570.5015 576.3345 591.1979 592.2619 616.5386 652.6582 654.6272 676.8438 682.2158 691.5336 708.4279 728.5232 751.1563 776.1614 780.1466 785.1598 811.6745 811.9724 821.9778 832.3609 842.7849 846.4509 873.0108 886.2099 887.3471 904.6965 911.0386 930.4007 934.7791 949.5199 979.3207 983.7116 984.6325 992.4617 1022.8894 1032.9252 1041.7671 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