Gaussian 09 GINC-KIMIK2030 CBGUSER 000245069 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:14,15,9,23,10,11,21,7,5,18,22,16,20,8,6,13,12,19,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s1s17;s4s16;s18;s19s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25272.inp" -scrdir="/scratch/" chk=000245069.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245069 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 21 21 22 23 23 23 19 23 8 10 11 6 12 31 17 20 6 7 24 25 9 26 8 27 28 29 30 32 33 34 14 35 36 15 37 38 13 16 17 18 39 40 41 42 43 44 20 45 19 21 46 22 47 22 48 49 50 51 52 1.3684 1.4504 1.4999 1.502 1.5009 1.4954 1.4015 1.023 1.3916 1.3316 1.5428 1.5316 1.1161 1.1057 1.532 1.1259 1.5414 1.1092 1.1061 1.1131 1.1113 1.0953 1.0964 1.0981 1.5289 1.1106 1.1149 1.5299 1.1112 1.114 1.4598 1.39 1.4219 1.4238 1.1 1.0946 1.0957 1.0987 1.0952 1.0945 1.4198 1.0846 1.446 1.3767 1.0881 1.3896 1.0976 1.4113 1.0899 1.0887 1.0945 1.0959 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 19 8 8 10 6 6 12 17 6 6 6 7 7 24 3 3 3 5 5 9 5 5 5 8 8 27 2 2 2 7 7 29 6 6 6 32 32 33 2 2 2 14 14 35 2 2 2 15 15 37 3 3 13 12 12 17 10 10 10 39 39 40 11 11 11 42 42 43 12 12 20 4 4 13 13 13 21 1 1 17 4 4 16 18 18 22 19 19 21 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 10 11 11 12 31 31 20 7 24 25 24 25 25 5 9 26 9 26 26 8 27 28 27 28 28 7 29 30 29 30 30 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 13 16 16 17 18 18 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 13 19 19 21 46 46 17 22 22 16 47 47 22 48 48 21 49 49 50 51 52 51 52 52 120.9901 111.8501 111.15 111.1005 120.9836 113.7908 115.8931 118.3269 114.6699 109.1349 109.2994 108.3713 109.8396 105.0828 112.3822 108.0058 107.093 112.5236 108.0783 108.5593 111.8281 110.0858 110.382 109.0011 108.9661 106.417 111.0372 107.7207 112.8611 109.1364 109.3326 106.5876 112.6825 110.6246 111.3062 107.0798 107.4923 107.4033 109.5727 112.8561 108.7712 110.3823 108.6926 106.4333 110.2305 112.8693 107.9533 110.1618 108.8944 106.5731 118.9815 122.1978 118.6843 117.5628 122.5391 119.8962 110.8288 112.2747 111.0864 106.9549 107.3888 108.0831 110.6704 112.0971 111.0062 107.0239 107.9012 107.9522 119.1814 121.7351 119.0814 122.2918 119.6987 118.0087 120.6227 119.4702 119.9053 127.8449 111.4738 120.6802 123.9496 116.5323 119.5178 120.7437 120.6746 118.5815 120.0479 119.5033 120.4485 110.1653 101.1732 110.3439 111.9264 110.9714 111.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 23 23 19 19 19 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 31 31 31 6 6 31 31 20 20 17 17 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 3 3 3 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 3 3 16 16 3 3 13 13 12 12 18 18 12 12 17 17 12 12 45 45 4 4 13 13 13 13 46 46 1 1 17 17 18 18 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 19 19 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 17 17 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 17 22 50 51 52 7 29 30 7 29 30 14 35 36 14 35 36 15 37 38 15 37 38 5 9 26 5 9 26 13 16 13 16 13 19 16 47 3 9 26 3 9 26 3 9 26 8 27 28 8 27 28 8 27 28 32 33 34 32 33 34 32 33 34 2 29 30 2 29 30 2 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 18 17 18 20 45 20 45 4 19 4 19 21 46 21 46 4 47 4 47 1 22 1 22 22 48 22 48 21 49 21 49 19 49 19 49 -2.4609 177.9279 63.2683 -178.1754 -59.6064 -67.0823 173.4705 56.0851 168.0968 48.6496 -68.7358 155.6335 -80.9306 36.9421 -79.5181 43.9179 161.7905 -73.91 49.7397 167.2614 160.8484 -75.5019 42.0197 -64.2044 171.0832 54.3336 81.0208 -43.6916 -160.4412 158.2269 -26.078 13.6862 -170.6187 0.0606 -179.5937 0.1728 179.9995 -59.8232 62.3633 -177.7799 61.9445 -175.869 -56.0122 176.3588 -61.4546 58.4021 168.2138 46.8877 -70.2988 46.0308 -75.2953 167.5182 -68.2565 170.4174 53.2309 64.683 -175.4873 -56.1593 -59.945 59.8848 179.2127 -179.5227 -59.693 59.635 -58.579 60.0179 176.2479 63.3721 -178.0309 -61.801 179.1201 -62.283 53.9469 -51.787 67.7512 -171.0878 -176.668 -57.1298 64.0312 66.953 -173.5088 -52.3478 -50.3784 69.021 -170.1659 -175.5855 -56.186 64.6271 67.8738 -172.7268 -51.9137 175.3858 -5.1197 -0.462 179.0325 -175.0258 4.4444 0.6816 -179.8482 0.0868 179.7467 -179.4216 0.2382 -179.5658 0.9231 -0.0827 -179.5938 -0.5598 179.6184 179.9557 0.1339 -0.186 179.3933 -179.855 -0.2757 -0.0471 -179.9065 179.4619 -0.3974 179.7963 -0.3806 0.1533 179.9764 0.0111 -179.8103 179.8733 0.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 312 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= 19306 NPrTT= 96711 LenC2= 17176 LenP2D= 53178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.25D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00190 0.00234 0.00243 0.00328 0.00341 0.00362 0.00414 0.00478 0.00508 0.00624 0.00658 0.00962 0.01255 0.01605 0.01683 0.01763 0.01775 0.01899 0.01925 0.02001 0.02012 0.02070 0.02089 0.02114 0.02135 0.02180 0.02224 0.02438 0.03420 0.03939 0.04042 0.04360 0.04470 0.04676 0.04721 0.04838 0.04932 0.05390 0.05428 0.05456 0.05467 0.05509 0.05522 0.05578 0.05609 0.05667 0.06144 0.08179 0.08773 0.09310 0.09405 0.09509 0.10055 0.10665 0.12080 0.12498 0.12877 0.12960 0.13032 0.15324 0.15591 0.15697 0.15932 0.15991 0.15999 0.16001 0.16001 0.16006 0.16007 0.16009 0.16019 0.16037 0.16056 0.16075 0.16090 0.16160 0.16658 0.17890 0.18757 0.19495 0.19794 0.21643 0.22027 0.22285 0.22359 0.22676 0.22878 0.23542 0.23670 0.24483 0.24915 0.25110 0.26168 0.27051 0.27425 0.28474 0.29285 0.29435 0.29569 0.29606 0.29733 0.31090 0.31350 0.32089 0.32214 0.32323 0.32363 0.32404 0.32569 0.32778 0.32960 0.33032 0.33096 0.33182 0.33447 0.33680 0.33804 0.33945 0.33966 0.34064 0.34123 0.34189 0.34207 0.34223 0.34269 0.34304 0.34391 0.34552 0.34834 0.34965 0.35062 0.35503 0.35963 0.36586 0.37885 0.38109 0.39128 0.41053 0.41983 0.43651 0.43951 0.44165 0.45699 0.46826 0.47405 0.48815 0.52312 0.56906 1.45543 RFO step: Lambda=-6.48856658D-09. 1 2 0.00038568 0.00000015 0.00000034 0.00000033 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.63264 2.78664 2.80842 2.81537 2.81213 2.79530 2.61438 1.92513 2.63055 2.54562 2.94190 2.91558 2.08944 2.09764 2.91653 2.09847 2.92672 2.09421 2.09521 2.09100 2.11719 2.09131 2.08577 2.08778 2.91185 2.11696 2.08839 2.91217 2.11740 2.08831 2.76338 2.66941 2.74718 2.69834 2.08617 2.08894 2.09018 2.08635 2.08862 2.09047 2.68115 2.06343 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1.87784 1.91984 1.95534 1.92779 1.88396 1.89794 1.87729 2.08626 2.12107 2.07586 2.14548 2.07735 2.06031 2.09930 2.12121 2.06263 2.21072 1.97611 2.09603 2.18192 2.02322 2.07805 2.10452 2.09659 2.08207 2.11044 2.05556 2.11718 1.94145 1.80632 1.94067 1.94668 1.89289 1.93572 -0.23280 2.93668 1.19119 -2.99959 -0.92052 -1.32855 2.86195 0.82692 2.70474 0.61205 -1.42298 2.68750 -1.42810 0.59941 -1.34457 0.82301 2.85052 -1.32971 0.83605 2.86330 2.70152 -1.41591 0.61134 -1.30994 2.78548 0.75650 1.82032 -0.36744 -2.39642 3.11297 -0.03618 -0.01712 3.11693 -0.00237 -3.13345 -0.00416 3.13771 -1.05226 1.09420 -3.11895 1.05646 -3.08026 -1.01023 3.08367 -1.05305 1.01698 2.94783 0.82679 -1.22357 0.81204 -1.30901 2.92382 -1.20614 2.95600 0.90565 1.05264 3.13421 -1.05662 -1.13303 0.94854 3.04090 3.08097 -1.12065 0.97171 -1.04137 1.04755 3.06408 1.07524 -3.11902 -1.10249 3.09733 -1.09693 0.91960 -1.03102 1.06823 -3.12235 3.07394 -1.10999 0.98260 1.05410 -3.12984 -1.03724 -1.01156 1.08394 -3.10677 3.09144 -1.09625 0.99622 1.07129 -3.11640 -1.02393 3.11328 -0.03924 -0.02110 3.10956 -3.11857 0.02192 0.01562 -3.12708 0.01505 -3.13697 -3.11588 0.01530 -3.13453 -0.00259 -0.00413 3.12781 -0.00281 3.13850 3.13986 -0.00202 0.00340 3.11537 -3.12819 -0.01622 -0.00657 3.13828 -3.13884 0.00602 3.12177 -0.02029 0.00603 -3.13603 0.00567 -3.13544 -3.13916 0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.002162 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.244891e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 21 21 22 23 23 23 19 23 8 10 11 6 12 31 17 20 6 7 24 25 9 26 8 27 28 29 30 32 33 34 14 35 36 15 37 38 13 16 17 18 39 40 41 42 43 44 20 45 19 21 46 22 47 22 48 49 50 51 52 1.3931 1.4746 1.4862 1.4898 1.4881 1.4792 1.3835 1.0187 1.392 1.3471 1.5568 1.5429 1.1057 1.11 1.5434 1.1105 1.5488 1.1082 1.1087 1.1065 1.1204 1.1067 1.1037 1.1048 1.5409 1.1202 1.1051 1.5411 1.1205 1.1051 1.4623 1.4126 1.4537 1.4279 1.104 1.1054 1.1061 1.104 1.1053 1.1062 1.4188 1.0919 1.4503 1.4004 1.0961 1.408 1.0974 1.4156 1.0953 1.094 1.0998 1.1028 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 19 8 8 10 6 6 12 17 6 6 6 7 7 24 3 3 3 5 5 9 5 5 5 8 8 27 2 2 2 7 7 29 6 6 6 32 32 33 2 2 2 14 14 35 2 2 2 15 15 37 3 3 13 12 12 17 10 10 10 39 39 40 11 11 11 42 42 43 12 12 20 4 4 13 13 13 21 1 1 17 4 4 16 18 18 22 19 19 21 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 10 11 11 12 31 31 20 7 24 25 24 25 25 5 9 26 9 26 26 8 27 28 27 28 28 7 29 30 29 30 30 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 13 16 16 17 18 18 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 13 19 19 21 46 46 17 22 22 16 47 47 22 48 48 21 49 49 50 51 52 51 52 52 124.1853 112.8185 112.7247 112.589 125.6599 116.3105 118.0267 117.0766 114.907 109.9163 107.9741 107.0645 109.8935 106.8001 112.5043 108.4305 107.6458 112.7094 107.6197 107.7021 112.1497 109.0918 111.2259 109.5348 107.9445 106.7387 113.152 107.9691 111.4914 108.3446 109.156 106.4549 111.4464 110.1921 111.032 107.5079 108.3181 108.2148 112.9858 111.1129 107.9369 109.9968 108.2332 106.2882 113.1128 111.271 107.6751 109.7539 108.4067 106.3317 119.8361 122.3262 117.8363 117.6017 122.324 120.0713 110.156 112.0124 110.4262 108.0384 108.4988 107.5927 109.9987 112.0337 110.4538 107.9431 108.7434 107.5609 119.5336 121.5287 118.9376 122.9266 119.0237 118.047 120.281 121.537 118.1797 126.6677 113.2198 120.0932 125.0148 115.9216 119.0635 120.5802 120.1259 119.2936 120.9199 117.7744 121.3057 111.2375 103.4925 111.1946 111.5369 108.4542 110.907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 23 23 19 19 19 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 31 31 31 6 6 31 31 20 20 17 17 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 3 3 3 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 3 3 16 16 3 3 13 13 12 12 18 18 12 12 17 17 12 12 45 45 4 4 13 13 13 13 46 46 1 1 17 17 18 18 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 19 19 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 17 17 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 17 22 50 51 52 7 29 30 7 29 30 14 35 36 14 35 36 15 37 38 15 37 38 5 9 26 5 9 26 13 16 13 16 13 19 16 47 3 9 26 3 9 26 3 9 26 8 27 28 8 27 28 8 27 28 32 33 34 32 33 34 32 33 34 2 29 30 2 29 30 2 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 18 17 18 20 45 20 45 4 19 4 19 21 46 21 46 4 47 4 47 1 22 1 22 22 48 22 48 21 49 21 49 19 49 19 -13.3936 168.2122 68.2905 -171.8236 -52.7033 -76.1192 163.9777 47.3792 154.9767 35.0736 -81.5249 153.9887 -81.8186 34.3491 -77.0371 47.1556 163.3233 -76.1962 47.8938 164.0462 154.7809 -81.1291 35.0233 -75.0584 159.594 43.3409 104.3095 -21.0381 -137.2912 178.3613 -2.0726 -0.9968 178.5693 -0.14 -179.5301 -0.2385 179.7784 -60.2835 62.6973 -178.6981 60.5373 -176.4819 -57.8773 176.6882 -60.331 58.2735 168.8978 47.3687 -70.1077 46.5263 -75.0027 167.5209 -69.107 169.3639 51.8875 60.3084 179.5737 -60.5434 -64.9185 54.3468 174.2297 176.525 -64.2097 55.6733 -59.673 60.015 175.5526 61.6017 -178.7102 -63.1727 177.4587 -62.8533 52.6843 -59.0804 61.1967 -178.9059 176.1178 -63.605 56.2924 60.3884 -179.3344 -59.437 -57.9568 62.107 -178.003 177.1274 -62.8088 57.0812 61.3804 -178.5558 -58.6657 178.3715 -2.2566 -1.2138 178.1581 -178.6787 1.2577 0.8956 -179.168 0.8689 -179.7354 -178.5177 0.8779 -179.5944 -0.1523 -0.2376 179.2045 -0.159 179.8236 179.9029 -0.1145 0.1955 178.4898 -179.2244 -0.9301 -0.377 179.8095 -179.8376 0.3489 178.8561 -1.1697 0.3448 -179.6809 0.326 -179.6473 -179.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,21,7,5,18,22,16,20,8,6,13,12,19,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s1s17;s4s16;s18;s19s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3476556 0.1719040 0.1453172 -9.95268 -9.94393 -9.93451 -9.92291 -9.91973 -9.91432 -9.91381 -9.91130 -9.90617 -9.90102 -9.89774 -9.89347 -9.89342 -9.89134 -9.89058 -9.88622 -9.87492 -9.86286 -0.96932 -0.86815 -0.84722 -0.82428 -0.77012 -0.73571 -0.70364 -0.68408 -0.68150 -0.67876 -0.67187 -0.64158 -0.62016 -0.60616 -0.57742 -0.57053 -0.55520 -0.54854 -0.53191 -0.51744 -0.49370 -0.49018 -0.46522 -0.45624 -0.43634 -0.43059 -0.42344 -0.41606 -0.41400 -0.40816 -0.40088 -0.39832 -0.39046 -0.38686 -0.37914 -0.37578 -0.36539 -0.36293 -0.36099 -0.35227 -0.34168 -0.33756 -0.33354 -0.32661 -0.32415 -0.31953 -0.31394 -0.30968 -0.30889 -0.30287 -0.30147 -0.29331 -0.28427 -0.28276 -0.27457 -0.27125 -0.27002 -0.26211 -0.22458 -0.19436 -0.18663 -0.16623 -0.15777 -0.05862 -0.03764 0.00184 0.04144 0.05488 0.06719 0.07583 0.08361 0.08903 0.09385 0.09837 0.10523 0.10879 0.11069 0.11696 0.12230 0.12428 0.13096 0.13234 0.13660 0.13986 0.14164 0.14810 0.15169 0.15220 0.15753 0.16717 0.17112 0.17297 0.17665 0.17944 0.18374 0.18753 0.19321 0.19481 0.19917 0.20473 0.20614 0.20704 0.20943 0.21182 0.21879 0.22009 0.22270 0.22674 0.23310 0.23687 0.24295 0.24934 0.25259 0.25430 0.26250 0.26819 0.27233 0.28049 0.28540 0.29207 0.29612 0.30184 0.30404 0.30957 0.31349 0.31774 0.32615 0.33397 0.33725 0.34048 0.34761 0.35002 0.35261 0.35413 0.36299 0.36889 0.36954 0.37580 0.38190 0.38711 0.39035 0.39522 0.40645 0.40944 0.41210 0.42102 0.42793 0.43365 0.43910 0.44402 0.44867 0.45785 0.46431 0.46622 0.47382 0.47921 0.48130 0.49167 0.50079 0.50629 0.51932 0.52424 0.53738 0.55502 0.56041 0.56330 0.57757 0.58739 0.59885 0.61707 0.63084 0.64296 0.65080 0.66114 0.68286 0.69179 0.70480 0.71117 0.72868 0.74808 0.76146 0.78424 0.79750 0.82351 0.82679 0.84305 0.84515 0.85313 0.87334 0.88875 0.89748 0.91662 0.92797 0.93992 0.94413 0.95423 0.96308 0.96806 0.98243 1.00320 1.00884 1.02185 1.03140 1.03777 1.04579 1.05514 1.06406 1.07548 1.08527 1.09481 1.09507 1.10509 1.11063 1.11325 1.11973 1.13348 1.14659 1.15884 1.16555 1.18297 1.19542 1.20768 1.21199 1.22788 1.24186 1.26340 1.27679 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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 52 H 1S 2S 1 -3.8384 -1.2180 0.9551 4.1388 -140.5711 -136.5553 -133.3244 4.2826 -1.2014 -2.9184 -3.7542 0.2616 3.4925 4.2826 -1.2014 -2.9184 27.2704 -45.8499 -30.2436 -0.4551 -14.6590 -16.8289 31.0080 -27.6342 -13.4185 -12.0060 -6765.8525 -2891.9553 -1356.7318 8.0868 -54.3815 -35.7060 20.3642 76.3623 32.3982 -1569.4440 -1325.8700 -725.2663 -11.8814 -12.4438 -2.0151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,21,7,5,18,22,16,20,8,6,13,12,19,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s1s17;s4s16;s18;s19s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3610067 0.1436902 0.1249868 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= 276 276 276 277 277 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 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= 19306 NPrTT= 96711 LenC2= 16782 LenP2D= 51356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.66D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.099677647223 -979.265135194856 -0.165457547633 -979.518101086486 -0.252965891630 -979.526817874887 -0.008716788401 -979.540425759091 -0.013607884204 -979.541200295604 -0.000774536513 -979.541261551196 -0.000061255592 -979.541266690665 -0.000005139469 -979.541552938382 -0.000286247717 -979.541552035397 0.000000902984 -979.541553615655 -0.000001580258 -979.541554008213 -0.000000392558 -979.541554059166 -0.000000050953 -979.541554061032 -0.000000001867 -979.541554061195 -0.000000000163 -979.541554061303 -0.000000000108 -979.541554061 16 9.751144291635e+02 -6.340800801577e+03 2.354889967827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51015501e+00 -4.79209390e-01 3.75759107e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004131318 0.003736164 -0.001057255 -0.004771669 0.005092149 0.016775495 -0.006132708 0.011187909 -0.005361215 0.010607363 0.006956594 0.001644411 0.004402301 0.008991035 -0.010157637 0.006740614 -0.007327041 -0.007180939 -0.002867953 -0.001201391 0.003088163 0.000284657 0.000299908 -0.008249620 0.000302320 -0.005664665 -0.003902221 0.000588458 -0.008708656 -0.006188194 0.009214068 -0.003432974 -0.008839461 0.001364565 -0.014781042 0.017922161 -0.009482692 -0.008674997 0.004124434 0.004947873 -0.001484627 -0.001981301 -0.000934923 0.001076200 -0.003151653 0.000739772 0.005882641 -0.011444293 0.007538187 0.009281583 -0.010045505 -0.015078446 -0.008435134 -0.010028645 -0.002310639 -0.002371232 0.002159127 -0.006783066 -0.003688530 -0.003290493 0.011289902 0.004922930 0.012093560 -0.005519791 -0.008429064 0.013046573 0.009717384 0.008218480 -0.000742641 -0.002114197 -0.003441644 0.004973763 -0.002180900 -0.002527196 -0.000254115 -0.001489683 0.000292104 0.011078843 -0.001718427 -0.001628305 -0.000388978 -0.001512970 0.000334704 0.001482056 0.004192554 -0.000752167 0.001988844 0.000245563 0.002991584 0.004580758 0.000478304 -0.002193144 -0.001566615 -0.000213218 0.002790023 0.006858279 -0.004980020 -0.000151318 -0.002362301 0.003522697 -0.002666710 -0.001056714 -0.002965015 0.002390938 0.003010421 -0.001999644 0.007092682 -0.003293736 -0.001002174 -0.000220728 0.004973398 -0.002984496 -0.004754766 0.001500373 -0.001262137 -0.002649950 -0.000129447 -0.001499526 0.006942403 -0.001097581 0.005608751 0.001827922 0.003445355 0.003753249 -0.000726455 -0.002052838 -0.005471294 -0.002428578 0.001930669 -0.004177767 0.006418496 -0.001007292 -0.003251160 -0.001739621 -0.003222716 -0.001142953 -0.003057279 0.005366958 -0.000077000 -0.000192428 0.000188827 -0.000532600 -0.001476141 0.003731598 0.002859114 0.002376812 -0.000433859 -0.001250613 0.001193114 -0.005575768 0.003786537 0.004443885 -0.006238854 -0.000607870 0.000065524 -0.005662182 0.017922161 0.005575340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.553598730598 -979.553663714034 -0.000064983436 -979.553950473330 -0.000286759296 -979.553950348416 0.000000124913 -979.553951051850 -0.000000703433 -979.553951279432 -0.000000227582 -979.553951313017 -0.000000033585 -979.553951317083 -0.000000004065 -979.553951317688 -0.000000000606 -979.553951317757 -0.000000000068 -979.553951317736 0.000000000020 -979.553951318 11 9.744830958664e+02 -6.208199569900e+03 2.289019838834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776006 -14.019347 -13.979198 -13.974223 -9.957796 -9.956041 -9.946955 -9.933957 -9.923500 -9.921097 -9.915910 -9.914922 -9.913205 -9.910179 -9.902332 -9.900037 -9.899184 -9.893591 -9.892607 -9.891921 -9.888006 -9.879694 -9.870999 -0.949063 -0.868362 -0.841918 -0.827563 -0.761568 -0.734597 -0.701119 -0.679578 -0.678197 -0.676045 -0.666478 -0.642797 -0.615968 -0.607095 -0.577068 -0.568139 -0.554184 -0.551574 -0.531737 -0.517391 -0.491817 -0.490364 -0.462694 -0.453371 -0.434028 -0.426829 -0.423622 -0.414189 -0.412867 -0.411683 -0.394365 -0.389639 -0.388463 -0.387054 -0.375821 -0.373593 -0.364761 -0.361892 -0.355914 -0.349224 -0.344382 -0.340892 -0.335129 -0.327324 -0.326405 -0.318869 -0.315865 -0.307191 -0.306674 -0.303185 -0.299242 -0.294516 -0.287264 -0.281814 -0.277398 -0.275835 -0.264662 -0.254987 -0.219897 -0.193029 -0.188119 -0.162934 -0.154277 -0.057286 -0.036708 0.003847 0.045984 0.054803 0.059077 0.075370 0.077918 0.086882 0.090882 0.099004 0.104136 0.108857 0.116325 0.116809 0.121428 0.124888 0.129154 0.130784 0.136245 0.140208 0.142172 0.146443 0.149063 0.154263 0.157461 0.163952 0.166516 0.170019 0.173524 0.178429 0.181180 0.182807 0.185437 0.189250 0.192245 0.198061 0.200754 0.202100 0.206243 0.209599 0.211993 0.215398 0.220240 0.224710 0.227858 0.233965 0.239728 0.241518 0.243708 0.248916 0.258086 0.263947 0.265951 0.273508 0.278160 0.286624 0.291211 0.296413 0.298852 0.301898 0.310167 0.314484 0.320261 0.328712 0.332385 0.336619 0.340030 0.348214 0.352402 0.355948 0.357934 0.363974 0.365878 0.370720 0.379848 0.384175 0.386057 0.387744 0.394608 0.398677 0.403225 0.408970 0.420799 0.426858 0.429488 0.432625 0.438930 0.441729 0.449582 0.453721 0.462153 0.468663 0.473742 0.478488 0.483833 0.490712 0.499717 0.512575 0.517993 0.533745 0.538953 0.548630 0.558208 0.564289 0.577460 0.600499 0.616628 0.626233 0.640761 0.650918 0.673123 0.684001 0.697898 0.711301 0.711909 0.731723 0.763405 0.765686 0.797331 0.816324 0.831264 0.835824 0.844417 0.854198 0.874732 0.881667 0.889901 0.907766 0.911034 0.917255 0.926614 0.946639 0.953435 0.971332 0.974801 0.987021 0.987934 1.008755 1.017342 1.032582 1.036661 1.043598 1.058724 1.064767 1.072890 1.078165 1.088969 1.091664 1.093608 1.097984 1.108380 1.119526 1.126878 1.128729 1.138569 1.160447 1.180452 1.181677 1.194278 1.203915 1.212239 1.234056 1.253023 1.264301 1.281486 1.298548 1.312994 1.333847 1.365351 1.371033 1.387297 1.404601 1.459000 1.464401 1.531389 1.545609 1.568406 1.788369 22.278076 22.488086 22.508188 22.519951 22.540392 22.565179 22.577220 22.583556 22.584968 22.636170 22.644078 22.647300 22.652761 22.670985 22.689030 22.694469 22.705199 22.741478 22.792781 31.548511 31.552939 31.586781 41.571388 29.116600 22.045450 22.049754 22.045515 15.956251 15.956002 15.960282 15.954052 15.958392 15.955009 15.953233 15.958531 15.959210 15.959177 15.955459 15.954536 15.956228 15.953574 15.954179 15.957554 15.957056 15.957163 15.956882 2.546428 1.793724 1.869696 1.708163 1.575602 1.509952 1.555303 1.479543 1.489270 1.647759 1.681090 1.448956 1.579266 1.469154 1.561979 1.529873 1.471964 1.390155 1.468680 1.451122 1.437612 1.356830 1.528409 1.306964 1.328664 1.209580 1.056831 1.189434 1.338413 1.240987 1.386381 1.134610 1.053388 1.103173 1.322910 1.079661 1.075711 1.278704 1.065278 1.258422 1.305242 1.145180 1.208758 1.219426 1.377170 1.179861 1.227653 1.176114 1.359937 1.318445 1.213059 1.289148 1.195146 1.269129 1.259273 1.275152 1.914330 1.752327 1.186364 1.691832 1.913604 1.665800 1.688868 1.663387 1.449260 1.718473 1.290850 1.676407 2.018791 1.099422 1.001226 1.033312 1.173858 1.088866 1.164851 1.473229 1.207992 1.270216 1.549583 1.180399 1.175942 1.249043 1.293909 1.530828 1.265773 1.251353 1.184502 1.162501 1.260126 1.123795 1.206916 1.275739 1.429093 1.260183 1.242829 1.334360 1.189732 1.363904 1.168071 1.315316 1.214615 1.275593 1.222775 1.240338 1.310840 1.672445 1.395045 1.365919 1.235110 1.606024 1.336263 1.248713 1.314007 1.199740 1.337550 1.727718 1.484720 1.405301 1.495336 1.375392 1.655940 1.596782 1.617696 1.571338 1.705254 1.523625 1.870736 1.554876 1.576463 1.628671 1.626221 1.781792 1.717703 2.011619 1.703951 1.770890 1.928790 1.591285 2.006459 1.735091 1.955131 2.181738 2.131512 2.235865 1.877343 1.966189 1.800122 1.916962 1.997626 2.085244 1.990707 2.250279 2.054135 1.849211 2.072701 2.014068 2.504189 1.967792 1.968872 2.160850 2.102186 2.163538 1.850472 1.972896 1.817317 1.962873 2.420714 1.881679 2.676236 1.985718 2.312444 2.617472 3.287030 1.957569 2.331919 2.423366 2.359598 2.402275 2.210468 2.371362 2.398880 2.364675 2.182682 2.334383 2.711701 2.409143 2.601394 2.654908 2.794824 2.839769 2.774647 2.943116 2.888658 2.910055 2.966445 2.825300 2.921917 2.882916 2.874453 2.894494 2.836949 2.805957 2.829423 2.908373 2.966080 2.843274 2.613858 2.609091 2.747495 2.648647 2.619900 2.626314 2.716147 2.682009 2.641704 2.623648 2.687487 2.667535 2.697778 2.639868 2.754486 2.787064 2.793212 2.686887 2.784403 2.979947 2.762829 2.692302 2.856433 2.850015 2.827075 2.910575 2.799817 2.748997 2.789503 2.904039 3.000347 2.928630 3.957007 3.909242 3.951868 5.375565 57.411857 57.412205 57.405477 57.407776 57.393197 57.409897 57.407523 57.405588 57.409388 57.384555 57.382532 57.400542 57.388393 57.391291 57.377736 57.398457 57.402248 57.391025 57.380032 80.072588 80.071011 80.069473 105.841763 9.744830958664D+02 PT14991.300S 2018-01-23T01:47:52.000+01:00 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 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 N 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|52 H 1S|2S 1.13226 0.85941 0.94246 0.88777 1.17842 1.18606 1.09141 0.36988 0.36353 0.24698 1.15954 0.83074 0.83784 0.79323 0.90584 0.92475 1.14029 0.07526 0.10659 0.34924 1.15920 0.83104 0.81956 0.79034 0.98795 1.11500 0.98650 0.20308 0.35340 0.15746 1.15966 0.83034 0.87628 0.75437 1.02010 0.98816 0.94631 0.19097 0.29371 -0.01837 1.17426 0.81418 0.72193 0.62407 0.89573 0.89777 0.87829 0.15148 0.09848 0.11003 1.17439 0.81412 0.72990 0.58919 0.77617 0.89038 0.90786 0.04370 0.02162 0.13783 1.17427 0.81417 0.72254 0.63104 0.90810 0.87673 0.88134 0.17868 0.13445 0.12406 1.17435 0.81415 0.72894 0.65117 0.87886 0.83611 0.90538 0.13721 0.05688 0.17062 1.17420 0.81428 0.72337 0.70967 0.92459 0.89251 0.91330 0.22978 0.17666 0.21590 1.17435 0.81421 0.73204 0.62618 0.81154 0.93426 0.87826 0.04399 0.17019 0.13209 1.17435 0.81423 0.73435 0.61092 0.88733 0.82666 0.90825 0.09917 0.10989 0.13214 1.17439 0.81391 0.76844 0.30136 0.84573 0.79504 0.93364 -0.00262 0.04817 -0.05539 1.17426 0.81375 0.74731 0.46636 0.87090 0.85103 0.91514 -0.05788 0.02466 -0.13618 1.17422 0.81427 0.72703 0.68017 0.89796 0.92111 0.90347 0.16805 0.21106 0.18955 1.17423 0.81432 0.72812 0.66956 0.90407 0.92207 0.89450 0.18741 0.22748 0.18220 1.17423 0.81408 0.74253 0.52079 0.90046 0.86399 0.90512 0.17190 0.19682 0.04465 1.17429 0.81379 0.75377 0.41323 0.88351 0.85787 0.86498 0.12943 0.19911 0.09461 1.17427 0.81403 0.74366 0.53076 0.88950 0.85855 0.90583 0.19455 0.22319 0.07632 1.17442 0.81380 0.77642 0.29740 0.81748 0.79063 0.93978 0.07794 0.10946 -0.07731 1.17439 0.81409 0.76469 0.50833 0.84075 0.81877 0.93679 0.18652 0.21347 0.16084 1.17437 0.81408 0.75256 0.52725 0.86606 0.82355 0.93579 0.06307 0.14512 0.15464 1.17430 0.81405 0.74821 0.55608 0.89136 0.84763 0.90653 0.17752 0.17870 0.10145 1.17436 0.81419 0.75637 0.66653 0.97732 0.94318 0.71872 0.19490 0.19353 0.06365 0.50566 0.22199 0.51420 0.29367 0.51246 0.27663 0.51611 0.29678 0.51576 0.26678 0.51461 0.28977 0.51580 0.29092 0.50274 0.22020 0.51593 0.26268 0.51294 0.26257 0.51161 0.24866 0.51580 0.29329 0.51593 0.27579 0.51539 0.30047 0.51426 0.28296 0.51087 0.24338 0.51748 0.27849 0.51346 0.26605 0.51039 0.25662 0.51729 0.27234 0.51425 0.27219 0.51910 0.24892 0.52471 0.28416 0.51853 0.24923 0.51928 0.25402 0.51383 0.22837 0.51381 0.24711 0.51888 0.26977 0.51418 0.24885 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258186 -0.123319 -0.403526 -0.041532 -0.366209 -0.085158 -0.445385 -0.353678 -0.774270 -0.317095 -0.297291 0.377343 0.330631 -0.686882 -0.703951 -0.334581 -0.184584 -0.410668 0.279978 -0.418633 -0.256482 -0.395849 -0.502752 0.272351 0.192129 0.210915 0.187115 0.217468 0.195618 0.193277 0.277063 0.221395 0.224489 0.239734 0.190913 0.208276 0.184143 0.202774 0.245743 0.204032 0.220491 0.232990 0.210368 0.213556 0.231973 0.191133 0.232236 0.226701 0.257798 0.239078 0.211343 0.236974 0.00000 -9.95604 -9.94696 -9.93396 -9.92350 -9.92110 -9.91591 -9.91492 -9.91321 -9.91018 -9.90233 -9.90004 -9.89918 -9.89359 -9.89261 -9.89192 -9.88801 -9.87969 -9.87100 -0.94906 -0.86836 -0.84192 -0.82756 -0.76157 -0.73460 -0.70112 -0.67958 -0.67820 -0.67604 -0.66648 -0.64280 -0.61597 -0.60710 -0.57707 -0.56814 -0.55418 -0.55157 -0.53174 -0.51739 -0.49182 -0.49036 -0.46269 -0.45337 -0.43403 -0.42683 -0.42362 -0.41419 -0.41287 -0.41168 -0.39437 -0.38964 -0.38846 -0.38705 -0.37582 -0.37359 -0.36476 -0.36189 -0.35591 -0.34922 -0.34438 -0.34089 -0.33513 -0.32732 -0.32641 -0.31887 -0.31586 -0.30719 -0.30667 -0.30319 -0.29924 -0.29452 -0.28726 -0.28181 -0.27740 -0.27583 -0.26466 -0.25499 -0.21990 -0.19303 -0.18812 -0.16293 -0.15428 -0.05729 -0.03671 0.00385 0.04598 0.05480 0.05908 0.07537 0.07792 0.08688 0.09088 0.09900 0.10414 0.10886 0.11633 0.11681 0.12143 0.12489 0.12915 0.13078 0.13625 0.14021 0.14217 0.14644 0.14906 0.15426 0.15746 0.16395 0.16652 0.17002 0.17352 0.17843 0.18118 0.18281 0.18544 0.18925 0.19225 0.19806 0.20075 0.20210 0.20624 0.20960 0.21199 0.21540 0.22024 0.22471 0.22786 0.23396 0.23973 0.24152 0.24371 0.24892 0.25809 0.26395 0.26595 0.27351 0.27816 0.28662 0.29121 0.29641 0.29885 0.30190 0.31017 0.31448 0.32026 0.32871 0.33238 0.33662 0.34003 0.34821 0.35240 0.35595 0.35793 0.36397 0.36588 0.37072 0.37985 0.38418 0.38606 0.38774 0.39461 0.39868 0.40323 0.40897 0.42080 0.42686 0.42949 0.43263 0.43893 0.44173 0.44958 0.45372 0.46215 0.46866 0.47374 0.47849 0.48383 0.49071 0.49972 0.51257 0.51799 0.53375 0.53895 0.54863 0.55821 0.56429 0.57746 0.60050 0.61663 0.62623 0.64076 0.65092 0.67312 0.68400 0.69790 0.71130 0.71191 0.73172 0.76341 0.76569 0.79733 0.81632 0.83126 0.83582 0.84442 0.85420 0.87473 0.88167 0.88990 0.90777 0.91103 0.91725 0.92661 0.94664 0.95344 0.97133 0.97480 0.98702 0.98793 1.00876 1.01734 1.03258 1.03666 1.04360 1.05872 1.06477 1.07289 1.07817 1.08897 1.09166 1.09361 1.09798 1.10838 1.11953 1.12688 1.12873 1.13857 1.16045 1.18045 1.18168 1.19428 1.20392 1.21224 1.23406 1.25302 1.26430 1.28149 1.29855 1.31299 1.33385 1.36535 1.37103 1.38730 1.40460 1.45900 1.46440 1.53139 1.54561 1.56841 1.78837 22.27808 22.48809 22.50819 22.51995 22.54039 22.56518 22.57722 22.58356 22.58497 22.63617 22.64408 22.64730 22.65276 22.67098 22.68903 22.69447 22.70520 22.74148 22.79278 31.54851 31.55294 31.58678 41.57139 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77601 -14.01935 -13.97920 -13.97422 -9.95780 -9.95604 -9.94696 -9.93396 -9.92350 -9.92110 -9.91591 -9.91492 -9.91321 -9.91018 -9.90233 -9.90004 -9.89918 -9.89359 -9.89261 -9.89192 -9.88801 -9.87969 -9.87100 -0.94906 -0.86836 -0.84192 -0.82756 -0.76157 -0.73460 -0.70112 -0.67958 -0.67820 -0.67604 -0.66648 -0.64280 -0.61597 -0.60710 -0.57707 -0.56814 -0.55418 -0.55157 -0.53174 -0.51739 -0.49182 -0.49036 -0.46269 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0.245432 0.201810 0.208637 0.225567 0.205015 0.207063 0.230021 0.187006 0.230137 0.223631 0.251490 0.246449 0.210783 0.229134 0.00000 -1.66428243e+00 -7.21988796e-01 3.34119529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2302 -1.8351 0.8492 4.6886 -140.4662 -134.3541 -134.0526 2.5636 -1.2124 -4.6711 -4.1752 1.9369 2.2383 2.5636 -1.2124 -4.6711 1.9986 -49.0490 -30.7363 -9.9669 -9.8527 -24.2159 27.4073 -23.5618 -9.5047 -15.2473 -8247.4907 -2796.3684 -1385.8583 305.4694 -44.6352 261.0847 98.4321 97.7233 78.2957 -1818.8626 -1549.1776 -699.5213 -22.9294 9.8042 82.8804 0 -979.5539513 4.532E-9 3.496E-6 -3.1041757,1.4400203,1.6641554,1.9059656,-0.9014019,-3.472841 C01 [X(C19H29N3O1)] -1.6642824 -0.7219888 0.3341195 @ 0.000000113 0.000007278 0.000010116 -0.000002283 0.000007646 -0.000003115 0.000000915 -0.000001937 0.000003027 0.000013097 0.000002598 0.000002570 0.000000459 0.000005684 -0.000001063 0.000003294 -0.000001634 0.000002013 0.000000113 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0.000000191 -0.000000121 0.000000616 0.000001421 -0.000000813 0.000001487 -0.000002255 -0.000002858 0.000001356 -0.000000791 -0.000001179 0.000000636 -0.000006109 -0.000000936 0.000000704 -0.000004936 -0.000001446 -0.000002695 0.000000161 0.000000277 0.000002525 -0.000000470 -0.000002052 -0.000000323 -0.000002452 0.000001981 -0.000001312 -0.000003292 0.000001240 -0.000000574 -0.000003753 0.000001846 -0.000001998 -0.000005275 0.000003228 -0.000000263 0.000001693 -0.000001649 0.000002366 0.000001607 0.000001964 -0.000001301 0.000002008 -0.000002553 0.000002396 0.000005086 -0.000002983 0.000000736 0.000005487 0.000000629 -0.000003841 0.000005288 0.000000648 -0.000002611 0.000001495 0.000001156 -0.000006087 0.000004445 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,21,7,5,18,22,16,20,8,6,13,12,19,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s1s17;s4s16;s18;s19s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000245069 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:14,15,9,23,10,11,21,7,5,18,22,16,20,8,6,13,12,19,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s1s17;s4s16;s18;s19s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5427.inp" -scrdir="/scratch/" chk=000245069-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245069 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000274 0.000080 0.111932 0.023754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.002826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.1426638182 288 668 288 86 86 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 C19H29N3O 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 0 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,21,7,5,18,22,16,20,8,6,13,12,19,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s1s17;s4s16;s18;s19s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3610067 0.1436902 0.1249868 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= 19306 NPrTT= 96711 LenC2= 16782 LenP2D= 51356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.66D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.124106068153 -979.284919231925 -0.160813163773 -979.527578067950 -0.242658836025 -979.538275467941 -0.010697399991 -979.552165180679 -0.013889712738 -979.553906040028 -0.001740859349 -979.554164324831 -0.000258284803 -979.554182990445 -0.000018665614 -979.553904367275 0.000278623170 -979.553904493673 -0.000000126398 -979.553905321531 -0.000000827858 -979.553905672739 -0.000000351209 -979.553905706145 -0.000000033406 -979.553905707296 -0.000000001151 -979.553905707594 -0.000000000298 -979.553905707656 -0.000000000062 -979.553905707691 -0.000000000035 -979.553905708 17 9.744831985832e+02 -6.208199509556e+03 2.289019741447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050312. 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= 41616 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= 1.74D-14 1.00D-09 XBig12= 5.30D+02 1.38D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.75D+02 2.92D+00. 156 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 5.36D-01 6.04D-02. 156 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.70D-04 1.33D-03. 75 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.10D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.96D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.12D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 707 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.892 41.991 221.465 -29.716 28.812 213.038 479.849 114.289 408.305 -69.644 100.236 431.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7514.700S 2018-01-23T02:22:02.000+01:00 -18.77600 -14.01934 -13.97920 -13.97421 -9.95780 -9.95603 -9.94696 -9.93395 -9.92350 -9.92109 -9.91591 -9.91493 -9.91320 -9.91017 -9.90234 -9.90004 -9.89918 -9.89358 -9.89262 -9.89193 -9.88802 -9.87969 -9.87100 -0.94906 -0.86836 -0.84191 -0.82756 -0.76157 -0.73460 -0.70112 -0.67958 -0.67820 -0.67604 -0.66648 -0.64280 -0.61597 -0.60710 -0.57707 -0.56814 -0.55418 -0.55158 -0.53173 -0.51739 -0.49182 -0.49037 -0.46269 -0.45337 -0.43403 -0.42683 -0.42363 -0.41419 -0.41286 -0.41168 -0.39436 -0.38964 -0.38846 -0.38705 -0.37582 -0.37359 -0.36476 -0.36189 -0.35591 -0.34922 -0.34439 -0.34089 -0.33513 -0.32732 -0.32641 -0.31887 -0.31587 -0.30719 -0.30668 -0.30318 -0.29924 -0.29452 -0.28727 -0.28182 -0.27740 -0.27584 -0.26466 -0.25499 -0.21990 -0.19303 -0.18812 -0.16293 -0.15428 -0.05729 -0.03670 0.00384 0.04597 0.05481 0.05909 0.07537 0.07791 0.08688 0.09088 0.09900 0.10413 0.10885 0.11633 0.11681 0.12144 0.12489 0.12917 0.13077 0.13625 0.14021 0.14217 0.14644 0.14906 0.15427 0.15746 0.16395 0.16651 0.17003 0.17353 0.17844 0.18118 0.18281 0.18544 0.18925 0.19226 0.19807 0.20075 0.20211 0.20625 0.20960 0.21199 0.21540 0.22023 0.22470 0.22785 0.23395 0.23973 0.24151 0.24371 0.24890 0.25810 0.26394 0.26596 0.27352 0.27814 0.28663 0.29119 0.29640 0.29883 0.30190 0.31015 0.31445 0.32026 0.32871 0.33240 0.33662 0.34005 0.34824 0.35240 0.35594 0.35796 0.36398 0.36587 0.37074 0.37985 0.38416 0.38605 0.38776 0.39459 0.39867 0.40322 0.40895 0.42082 0.42685 0.42947 0.43263 0.43896 0.44174 0.44958 0.45371 0.46212 0.46865 0.47375 0.47849 0.48383 0.49072 0.49972 0.51257 0.51800 0.53374 0.53896 0.54861 0.55823 0.56429 0.57747 0.60054 0.61669 0.62624 0.64079 0.65097 0.67313 0.68403 0.69791 0.71134 0.71195 0.73173 0.76341 0.76567 0.79733 0.81634 0.83125 0.83582 0.84445 0.85419 0.87474 0.88167 0.88990 0.90776 0.91102 0.91724 0.92661 0.94665 0.95344 0.97132 0.97480 0.98703 0.98794 1.00875 1.01734 1.03259 1.03665 1.04358 1.05872 1.06476 1.07284 1.07815 1.08897 1.09166 1.09361 1.09798 1.10838 1.11953 1.12687 1.12873 1.13857 1.16044 1.18042 1.18166 1.19427 1.20391 1.21222 1.23405 1.25300 1.26429 1.28149 1.29854 1.31298 1.33385 1.36534 1.37103 1.38730 1.40460 1.45899 1.46440 1.53139 1.54562 1.56842 1.78838 22.27807 22.48808 22.50819 22.51995 22.54039 22.56518 22.57722 22.58355 22.58497 22.63617 22.64407 22.64729 22.65276 22.67098 22.68902 22.69447 22.70520 22.74148 22.79278 31.54851 31.55294 31.58679 41.57139 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282080 -0.116278 -0.432694 -0.050971 -0.361573 -0.065923 -0.420392 -0.368691 -0.772030 -0.316658 -0.311916 0.364641 0.316007 -0.677861 -0.675660 -0.331456 -0.174280 -0.399844 0.281377 -0.405549 -0.256880 -0.381418 -0.493063 0.261520 0.184852 0.223766 0.204446 0.207589 0.193584 0.194482 0.301666 0.217547 0.227627 0.233015 0.184784 0.207960 0.183652 0.204716 0.245414 0.201787 0.208605 0.225557 0.205009 0.207074 0.230023 0.187035 0.230086 0.223660 0.251468 0.246413 0.210761 0.229093 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 N C C C C C C C C C C C C C C C C C C C -0.282080 -0.116278 -0.131029 -0.050971 0.084798 0.157843 -0.008357 0.019376 -0.093841 0.076085 0.076452 0.364641 0.316007 -0.022055 -0.038019 -0.101433 -0.174280 -0.212809 0.281377 -0.175462 -0.033220 -0.129950 0.193205 0.00000 1.61001193e+00 8.88132073e-01 1.48992776e-01 2.83891729e+02 4.19914510e+01 2.21465260e+02 -2.97157974e+01 2.88121868e+01 2.13037862e+02 -9.9928 -3.8768 -0.0008 -0.0005 -0.0003 5.2743 7.7900 11.8639 24.9741 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 5.0596 10.8461 24.6153 31.2262 39.3779 54.4211 71.0271 78.9446 99.3790 115.1597 127.8437 162.9489 172.5991 185.1684 203.2174 206.7803 210.8144 221.6893 233.0478 236.7803 244.9820 282.9830 290.3668 299.2626 320.8505 343.7897 356.1620 381.2767 409.5312 422.3228 442.9630 459.6661 475.0078 484.6948 513.6736 523.4818 551.8787 570.1690 603.1872 620.1312 682.4340 688.7179 700.7475 733.1637 775.6283 790.0720 792.0474 796.0292 801.4052 807.8643 825.4780 836.1465 859.6957 866.1964 897.2867 915.5255 923.7723 942.2216 954.1652 957.9408 991.9042 993.9981 1023.6295 1038.0153 1073.4309 1076.7040 1081.5921 1083.1229 1085.6116 1091.0319 1108.3209 1113.9310 1123.5755 1138.5438 1153.4938 1166.4037 1185.7498 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