Gaussian 09 GINC-KIMIK2032 CBGUSER 000216227 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.23530319999975 0 1 AuxInfo=1/0/N:23,19,11,9,10,24,25,21,22,7,8,13,14,16,17,12,18,26,20,15,6,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.2,2.2,6.3,7.3,8.3,9.3,18.3,19.3/rA:55FOONNCCCCCCCCCCCCCC2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s4;s4;s4;s3s12;s5s13;s5s14;s2s15;s6;s5;s20;s20;s19;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22606.inp" -scrdir="/scratch/" chk=000216227.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 000216227 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 6 18 15 50 12 13 14 16 17 20 7 8 19 9 27 28 10 29 30 11 31 32 11 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 47 48 49 23 21 22 24 51 25 52 53 26 54 26 55 1.337 1.456 1.4486 1.4316 0.9853 1.4949 1.498 1.4986 1.4977 1.4976 1.4253 1.5459 1.5432 1.4615 1.5312 1.106 1.1088 1.5326 1.1085 1.1051 1.5344 1.1065 1.1082 1.5345 1.1082 1.1064 1.1061 1.1071 1.5464 1.1126 1.1105 1.5419 1.112 1.1135 1.5418 1.1124 1.1117 1.5387 1.1145 1.1131 1.1136 1.1137 1.1131 1.1036 1.1025 1.2044 1.4165 1.4164 1.3925 1.0901 1.3927 1.09 1.0329 1.3974 1.0896 1.3972 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 6 15 12 12 13 16 16 17 2 2 2 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 4 15 15 37 4 4 4 16 16 39 4 4 4 17 17 41 3 3 3 12 12 18 5 5 5 13 13 44 5 5 5 14 14 46 2 2 2 15 15 48 5 5 21 20 20 24 20 20 25 21 21 26 22 22 26 1 1 24 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 18 50 13 14 14 17 20 20 7 8 19 8 19 19 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 12 18 43 18 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 48 49 48 49 49 21 22 22 24 51 51 25 52 52 26 54 54 26 55 55 24 25 25 117.2296 110.1377 111.6691 111.4712 109.738 110.3587 117.0982 117.1383 100.7811 109.6722 109.8999 112.4205 111.8769 111.6528 111.2967 109.8044 108.3283 110.825 110.6433 105.7674 111.2902 108.3116 110.5738 110.2906 110.0724 106.1613 111.4247 109.5943 109.7441 110.053 109.8173 106.0652 111.4869 109.6856 109.6383 109.7891 110.0123 106.0836 111.0479 109.9405 109.8702 109.9355 109.8766 106.0484 106.8393 112.2215 113.8998 109.0896 108.9118 105.7977 109.2613 112.9699 108.1801 109.7199 109.1112 107.5128 109.2623 112.9424 108.3156 109.6851 109.1892 107.3653 108.6552 110.0517 103.1435 112.0282 111.7328 110.8416 109.498 111.4487 109.4301 109.9252 108.9553 107.5307 109.3863 109.4612 111.4982 108.9817 109.9695 107.4931 103.9392 110.8652 107.9883 111.3757 111.6719 110.7583 120.4938 120.4273 118.7787 120.8573 120.1131 119.0233 120.8613 120.0976 119.0343 118.4959 120.4528 121.0514 118.4908 120.4528 121.0564 118.7421 118.7427 122.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A105 A106 A107 A108 6 19 6 19 19 23 19 23 23 53 23 53 4 4 4 4 -1 -1 -2 -2 180.2813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3891 180.3955 179.8094 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 18 18 18 6 6 6 50 50 50 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 3 3 3 12 12 12 43 43 43 5 5 22 22 5 5 21 21 20 20 51 51 20 20 52 52 21 21 54 54 22 22 55 55 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 6 6 18 18 18 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 8 19 15 48 49 12 18 43 15 37 38 15 37 38 16 39 40 16 39 40 17 41 42 17 41 42 13 44 45 13 44 45 14 46 47 14 46 47 21 22 21 22 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 3 18 43 3 18 43 3 18 43 5 44 45 5 44 45 5 44 45 5 46 47 5 46 47 5 46 47 2 48 49 2 48 49 2 48 49 24 51 24 51 25 52 25 52 26 54 26 54 26 55 26 55 1 25 1 25 1 24 1 24 -178.1686 63.1201 -59.9832 163.6541 43.8852 -77.6187 74.9626 -48.0368 -166.3416 131.1652 11.643 -108.5358 -105.6884 134.7894 14.6106 -175.3969 62.1696 -56.725 60.4773 -61.9563 179.1492 175.1476 -62.4815 56.3029 -60.6113 61.7596 -179.4561 59.1419 -62.6972 178.5024 -163.4324 74.7285 -44.0719 -59.2075 -178.5516 62.644 163.3856 44.0415 -74.7629 -160.0891 26.2802 -25.5483 160.821 -169.4412 67.4702 -47.5881 -52.7441 -175.8327 69.109 73.8253 -49.2633 -164.3216 163.8965 42.4973 -73.4396 52.6489 -68.7502 175.3128 -74.0408 164.56 48.6231 54.5435 176.5938 -67.3116 177.0457 -60.904 55.1906 -65.9556 56.0947 172.1893 -54.445 67.3759 -176.5156 65.7923 -172.3869 -56.2784 -177.3969 -55.5761 60.5324 -56.721 -178.6083 65.0443 -178.5058 59.6069 -56.7406 65.0917 -56.7956 -173.143 56.6628 178.553 -65.0988 -65.0981 56.7921 173.1403 178.5173 -59.5925 56.7557 158.8663 -79.3324 45.7287 -79.6087 42.1926 167.2537 35.4212 157.2226 -77.7164 -59.3382 63.4112 -178.9907 65.022 -172.2286 -54.6305 -177.4286 -54.6792 62.9189 59.5295 179.1692 -63.237 -64.7738 54.8659 172.4597 177.8296 -62.5307 55.0631 58.598 178.0198 -57.5713 -62.3997 57.0221 -178.569 172.0489 -68.5293 55.8796 -173.5273 5.5499 0.2071 179.2843 173.5329 -5.508 -0.2058 -179.2467 -0.246 179.7723 -179.3332 0.6852 0.2434 -179.758 179.2944 -0.707 -179.6966 0.291 0.2849 -179.7275 179.6979 -0.2897 -0.3007 179.7118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 18097 LenP2D= 55037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.38D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00215 0.00323 0.00447 0.00466 0.00501 0.00528 0.00584 0.00626 0.00774 0.00794 0.01046 0.01164 0.01281 0.01472 0.01821 0.01831 0.01893 0.02009 0.02049 0.02060 0.02119 0.02136 0.02143 0.02156 0.02164 0.02543 0.03069 0.03408 0.03645 0.03871 0.04028 0.04093 0.04292 0.04298 0.04401 0.04698 0.04780 0.04786 0.04821 0.04946 0.05256 0.05323 0.05425 0.05490 0.05544 0.05800 0.05843 0.05977 0.06046 0.06194 0.06252 0.07311 0.07605 0.07766 0.07861 0.08002 0.08058 0.08100 0.08124 0.08136 0.08401 0.08488 0.08625 0.08781 0.08819 0.08977 0.09020 0.09100 0.09170 0.09762 0.10206 0.11019 0.12024 0.12091 0.12470 0.12645 0.13242 0.14115 0.14424 0.14846 0.15851 0.15931 0.15998 0.16047 0.16281 0.16461 0.16594 0.17687 0.18110 0.20189 0.21172 0.21517 0.21630 0.22061 0.22226 0.22634 0.23650 0.23942 0.24981 0.26451 0.26812 0.26960 0.27130 0.27435 0.27894 0.28067 0.28531 0.28693 0.28920 0.29516 0.29722 0.30354 0.31511 0.31870 0.32097 0.32167 0.32216 0.32256 0.32339 0.32381 0.32387 0.32415 0.32449 0.32517 0.32657 0.32720 0.32774 0.32794 0.32806 0.32907 0.32957 0.32978 0.33009 0.33039 0.33116 0.33327 0.33451 0.33855 0.34602 0.34829 0.34868 0.35051 0.36490 0.37694 0.38479 0.38780 0.40234 0.40633 0.42112 0.43046 0.44538 0.45576 0.46028 0.47434 0.48174 0.50152 0.51333 1.00451 RFO step: Lambda=-2.51319230D-08. 1 2 0.00101712 0.00000028 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.67372 2.81717 2.79894 2.78141 1.87861 2.80155 2.79703 2.79488 2.80374 2.79057 2.68130 2.93260 2.94188 2.80622 2.92194 2.08763 2.09271 2.92530 2.09419 2.08892 2.92387 2.09089 2.09402 2.92336 2.09403 2.09136 2.09123 2.09701 2.92789 2.08949 2.10497 2.90469 2.11534 2.08785 2.91056 2.11604 2.08867 2.90201 2.08835 2.10728 2.08052 2.08660 2.10797 2.09148 2.09193 2.33090 2.70120 2.70263 2.66792 2.06528 2.66029 2.06698 2.03112 2.64931 2.06783 2.65637 2.06773 2.03283 1.85274 2.00002 1.98259 1.91676 1.97313 2.08367 2.07763 1.81517 1.93765 1.91135 1.91856 1.93986 1.93789 1.95739 1.90331 1.86309 1.93842 1.92058 1.87787 1.95088 1.86601 1.92528 1.91820 1.91941 1.88213 1.94315 1.90528 1.91046 1.92644 1.91224 1.86456 1.94500 1.90819 1.90546 1.91139 1.92714 1.86485 1.93841 1.92276 1.90719 1.92122 1.90679 1.86595 1.94628 1.90242 1.96588 1.88392 1.88599 1.87639 1.91457 1.95256 1.89862 1.90349 1.90030 1.89353 1.93791 1.93915 1.90989 1.89866 1.89753 1.87930 1.92499 1.92446 1.83437 1.95351 1.91925 1.90347 1.94362 1.92028 1.91880 1.89046 1.90493 1.88454 1.93516 1.90229 1.94325 1.88649 1.90520 1.89002 1.83384 1.93565 1.91579 1.91631 1.92855 1.93156 2.12495 2.10630 2.05144 2.11761 2.10412 2.06125 2.11980 2.09846 2.06445 2.07612 2.11149 2.09544 2.07546 2.11267 2.09494 2.08080 2.07654 2.12584 3.12113 3.15553 3.14232 3.13587 3.13524 1.07279 -1.07329 2.91147 0.84194 -1.29785 1.42059 -0.74572 -2.79473 2.54319 0.46499 -1.61601 -1.51711 2.68788 0.60688 -2.97641 1.19203 -0.89951 1.05071 -1.06403 3.12761 2.97292 -1.19467 0.87822 -1.04475 1.07084 -3.13946 0.92082 -1.17552 3.03435 -2.78487 1.40198 -0.67134 -0.89716 -2.97170 1.22768 2.80639 0.73186 -1.35194 -2.46930 0.70699 0.07464 -3.03225 -3.03818 1.09053 -0.93349 -0.96262 -3.11710 1.14206 1.18997 -0.96451 -2.98853 2.96052 0.86070 -1.18130 0.96180 -1.13802 3.10316 -1.19195 2.99141 0.94941 0.97112 3.10226 -1.14569 3.10576 -1.04628 0.98896 -1.09994 1.03120 3.06644 -0.97355 1.14186 -3.10691 1.09547 -3.07231 -1.03789 -3.11825 -1.00285 1.03157 -0.95745 -3.09078 1.14732 -3.07631 1.07355 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0.00002 -0.00002 -0.00001 0.00003 0.00013 0.00010 -0.00008 0.00012 0.00013 0.00009 0.00014 -0.00023 -0.00026 -0.00025 0.00021 0.00018 0.00024 0.00097 0.00095 0.00093 0.00081 0.00080 0.00077 -0.00032 -0.00031 -0.00028 -0.00014 -0.00012 -0.00010 0.00026 0.00026 0.00026 0.00008 0.00008 0.00008 0.00009 0.00012 0.00011 -0.00014 -0.00010 -0.00011 -0.00010 0.00000 -0.00005 0.00009 0.00020 0.00015 0.00003 0.00026 -0.00020 0.00003 0.00000 0.00005 0.00005 0.00004 0.00009 0.00009 0.00000 0.00005 0.00005 -0.00006 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00004 -0.00007 -0.00004 -0.00006 -0.00009 -0.00004 -0.00006 -0.00009 0.00006 0.00010 0.00006 0.00007 0.00011 0.00007 0.00004 0.00007 0.00004 0.00000 0.00000 0.00001 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00003 -0.00005 -0.00006 -0.00005 -0.00006 -0.00008 -0.00004 -0.00005 -0.00007 -0.00029 -0.00034 -0.00029 -0.00029 -0.00034 -0.00029 -0.00030 -0.00036 -0.00031 0.00001 -0.00004 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00007 -0.00006 0.00006 -0.00001 0.00003 0.00006 -0.00001 0.00003 0.00011 0.00003 0.00008 -0.00014 -0.00006 -0.00002 -0.00011 -0.00004 0.00000 -0.00019 -0.00011 -0.00008 0.00016 0.00022 -0.00007 0.00000 -0.00023 -0.00009 0.00000 0.00013 0.00010 0.00005 0.00003 -0.00002 0.00005 0.00005 -0.00009 -0.00008 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 2.67373 2.81714 2.79896 2.78139 1.87862 2.80146 2.79702 2.79488 2.80376 2.79059 2.68131 2.93256 2.94184 2.80624 2.92189 2.08764 2.09270 2.92528 2.09419 2.08894 2.92380 2.09089 2.09403 2.92336 2.09403 2.09135 2.09123 2.09701 2.92789 2.08950 2.10500 2.90472 2.11534 2.08785 2.91058 2.11603 2.08866 2.90203 2.08835 2.10730 2.08051 2.08659 2.10798 2.09149 2.09191 2.33087 2.70115 2.70264 2.66790 2.06528 2.66025 2.06697 2.03109 2.64928 2.06783 2.65636 2.06773 2.03280 1.85273 1.99995 1.98251 1.91675 1.97307 2.08368 2.07756 1.81512 1.93769 1.91136 1.91861 1.93988 1.93782 1.95738 1.90332 1.86308 1.93838 1.92063 1.87787 1.95089 1.86603 1.92530 1.91817 1.91942 1.88211 1.94317 1.90523 1.91048 1.92644 1.91225 1.86455 1.94500 1.90819 1.90545 1.91141 1.92714 1.86483 1.93841 1.92273 1.90722 1.92123 1.90678 1.86594 1.94629 1.90241 1.96592 1.88393 1.88593 1.87640 1.91462 1.95257 1.89862 1.90344 1.90031 1.89351 1.93798 1.93913 1.90992 1.89864 1.89749 1.87929 1.92497 1.92439 1.83436 1.95357 1.91928 1.90346 1.94363 1.92024 1.91882 1.89045 1.90493 1.88456 1.93512 1.90229 1.94327 1.88643 1.90526 1.89005 1.83383 1.93573 1.91568 1.91630 1.92859 1.93157 2.12487 2.10634 2.05147 2.11761 2.10410 2.06126 2.11978 2.09849 2.06444 2.07610 2.11149 2.09547 2.07544 2.11267 2.09496 2.08078 2.07653 2.12587 3.12126 3.15563 3.14224 3.13599 3.13538 1.07288 -1.07315 2.91124 0.84169 -1.29810 1.42080 -0.74554 -2.79449 2.54416 0.46594 -1.61508 -1.51629 2.68867 0.60765 -2.97673 1.19173 -0.89980 1.05057 -1.06416 3.12750 2.97318 -1.19441 0.87847 -1.04467 1.07092 -3.13938 0.92091 -1.17540 3.03446 -2.78501 1.40187 -0.67146 -0.89727 -2.97169 1.22763 2.80649 0.73206 -1.35180 -2.46927 0.70726 0.07444 -3.03222 -3.03818 1.09058 -0.93344 -0.96258 -3.11701 1.14215 1.18997 -0.96446 -2.98848 2.96047 0.86067 -1.18133 0.96175 -1.13805 3.10313 -1.19201 2.99137 0.94937 0.97110 3.10222 -1.14575 3.10572 -1.04635 0.98887 -1.09998 1.03115 3.06636 -0.97349 1.14195 -3.10685 1.09555 -3.07220 -1.03782 -3.11822 -1.00278 1.03160 -0.95745 -3.09078 1.14733 -3.07625 1.07360 -0.97147 1.15836 -0.97497 -3.02004 0.96135 3.09556 -1.14368 -1.15221 0.98200 3.02594 3.08217 -1.06682 0.97713 2.96304 -1.17073 0.94789 -1.23096 0.91846 3.03707 0.79340 2.94282 -1.22174 -0.98576 1.12805 -3.10741 1.15831 -3.01108 -0.96335 -3.06166 -0.94785 1.09987 0.95744 3.04141 -1.18957 -1.18177 0.90220 2.95440 3.05953 -1.13969 0.91251 0.92113 3.00370 -1.14404 -1.22862 0.85396 2.98940 2.92685 -1.27376 0.86168 -3.09557 0.06862 0.01214 -3.10686 3.10699 -0.00113 -0.00110 -3.10923 -0.01487 -3.13921 3.10466 -0.01967 -0.00692 -3.13280 3.10184 -0.02404 -3.13404 0.00650 -0.00955 3.13100 -3.13840 0.00424 -0.01235 3.13028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.004367 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.398134e-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 R56 R57 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 6 18 15 50 12 13 14 16 17 20 7 8 19 9 27 28 10 29 30 11 31 32 11 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 47 48 49 23 21 22 24 51 25 52 53 26 54 26 55 1.4149 1.4908 1.4811 1.4719 0.9941 1.4825 1.4801 1.479 1.4837 1.4767 1.4189 1.5519 1.5568 1.485 1.5462 1.1047 1.1074 1.548 1.1082 1.1054 1.5472 1.1064 1.1081 1.547 1.1081 1.1067 1.1066 1.1097 1.5494 1.1057 1.1139 1.5371 1.1194 1.1048 1.5402 1.1198 1.1053 1.5357 1.1051 1.1151 1.101 1.1042 1.1155 1.1068 1.107 1.2335 1.4294 1.4302 1.4118 1.0929 1.4078 1.0938 1.0748 1.402 1.0942 1.4057 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 6 15 12 12 13 16 16 17 2 2 2 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 4 15 15 37 4 4 4 16 16 39 4 4 4 17 17 41 3 3 3 12 12 18 5 5 5 13 13 44 5 5 5 14 14 46 2 2 2 15 15 48 5 5 21 20 20 24 20 20 25 21 21 26 22 22 26 1 1 24 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 18 50 13 14 14 17 20 20 7 8 19 8 19 19 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 12 18 43 18 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 48 49 48 49 49 21 22 22 24 51 51 25 52 52 26 54 54 26 55 55 24 25 25 116.4726 106.1543 114.5927 113.5939 109.8223 113.0517 119.3855 119.0396 104.0014 111.0193 109.5125 109.9256 111.1458 111.0327 112.15 109.0516 106.7469 111.0633 110.0413 107.5942 111.7774 106.9143 110.3107 109.905 109.9741 107.8382 111.3342 109.1645 109.4615 110.3767 109.5633 106.8313 111.4401 109.3314 109.175 109.5144 110.417 106.848 111.0625 110.1658 109.2739 110.0777 109.251 106.9111 111.5135 109.0007 112.6368 107.9405 108.059 107.5094 109.697 111.8737 108.7831 109.0617 108.8794 108.4914 111.0341 111.1052 109.4288 108.7854 108.7207 107.6759 110.2938 110.2633 105.1017 111.9277 109.9647 109.0608 111.3612 110.0241 109.9392 108.3155 109.1442 107.9764 110.8767 108.9934 111.34 108.0881 109.1601 108.2899 105.0714 110.9046 109.7668 109.7964 110.4975 110.6703 121.7506 120.6822 117.5388 121.33 120.557 118.1009 121.4558 120.2331 118.2846 118.9529 120.9796 120.06 118.9151 121.0473 120.0315 119.2213 118.9769 121.8018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 6 19 6 19 23 19 23 53 23 4 4 4 -1 -1 -2 178.8276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7983 180.0417 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 18 18 18 6 6 6 50 50 50 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 3 3 3 12 12 12 43 43 43 5 5 22 22 5 5 21 21 20 20 51 51 20 20 52 52 21 21 54 54 22 22 55 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 6 6 18 18 18 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 8 19 15 48 49 12 18 43 15 37 38 15 37 38 16 39 40 16 39 40 17 41 42 17 41 42 13 44 45 13 44 45 14 46 47 14 46 47 21 22 21 22 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 3 18 43 3 18 43 3 18 43 5 44 45 5 44 45 5 44 45 5 46 47 5 46 47 5 46 47 2 48 49 2 48 49 2 48 49 24 51 24 51 25 52 25 52 26 54 26 54 26 55 26 55 1 25 1 25 1 24 1 179.6362 61.4664 -61.4951 166.815 48.2397 -74.3612 81.3939 -42.7267 -160.1263 145.714 26.6419 -92.5906 -86.9238 154.004 34.7715 -170.5359 68.2984 -51.5383 60.2011 -60.9646 179.1986 170.3359 -68.4495 50.3181 -59.8598 61.3547 -179.8777 52.7591 -67.3521 173.8554 -159.5613 80.3274 -38.465 -51.4037 -170.2659 70.3409 160.7946 41.9325 -77.4607 -141.4805 40.5077 4.2766 -173.7352 -174.0748 62.4827 -53.4852 -55.1543 -178.5969 65.4352 68.1802 -55.2624 -171.2303 169.6256 49.3145 -67.6836 55.1071 -65.204 177.7979 -68.2936 171.3953 54.3971 55.641 177.7463 -65.6429 177.947 -59.9477 56.6631 -63.0218 59.0836 175.6943 -55.7803 65.4235 -178.0131 62.766 -176.0302 -59.4668 -178.6627 -57.4589 59.1045 -54.8581 -177.0889 65.7365 -176.2594 61.5098 -55.6649 66.3663 -55.8644 -173.0391 55.0833 177.3652 -65.5248 -66.0138 56.268 173.3781 176.5972 -61.121 55.9891 169.7864 -67.0581 54.327 -70.5126 52.6429 174.028 45.4761 168.6316 -69.9833 -56.4805 64.6346 -178.0404 66.3646 -172.5202 -55.1953 -175.4188 -54.3037 63.0213 54.8538 174.2606 -68.1593 -67.7139 51.693 169.2731 175.2919 -65.3013 52.2788 52.7847 172.1031 -65.5474 -70.3881 48.9303 171.2798 167.7071 -72.9745 49.375 -177.3722 3.9187 0.6995 -178.0096 178.0305 -0.0598 -0.0628 -178.1531 -0.8577 -179.866 177.8821 -1.1261 -0.399 -179.4991 177.7274 -1.3727 -179.5639 0.3755 -0.5463 179.3931 -179.8164 0.244 -0.707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -4.3075 1.5250 0.6564 4.6164 -173.0651 -157.8103 -155.0059 -15.7583 -8.8003 0.0396 -11.1047 4.1501 6.9545 -15.7583 -8.8003 0.0396 -302.7017 54.2026 13.2349 47.6399 -41.7979 -23.6968 24.2256 19.8596 33.2535 46.6161 -19532.9742 -2403.7697 -1079.6211 -433.9737 -252.0714 142.9990 -458.1673 75.9536 -424.2905 -3425.2095 -3144.2967 -594.4026 -91.1386 -38.9392 42.3605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.23530319999975 AuxInfo=1/0/N:23,19,11,9,10,24,25,21,22,7,8,13,14,16,17,12,18,26,20,15,6,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.2,2.2,6.3,7.3,8.3,9.3,18.3,19.3/rA:55FOONNCCCCCCCCCCCCCC2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s4;s4;s4;s3s12;s5s13;s5s14;s2s15;s6;s5;s20;s20;s19;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938605 0.0702030 0.0635863 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= 296 296 296 296 297 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 18125 LenP2D= 54911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.67D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 296 296 296 296 297 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1175.35160863524 -1175.48301484586 -0.131406210618 -1175.75966632309 -0.276651477228 -1175.76646613131 -0.006799808223 -1175.77509634708 -0.008630215769 -1175.77650369607 -0.001407348985 -1175.77661545593 -0.000111759864 -1175.77663109129 -0.000015635354 -1175.77697336281 -0.000342271528 -1175.77698067527 -0.000007312455 -1175.77697923152 0.000001443752 -1175.77698096241 -0.000001730897 -1175.77698101394 -0.000000051532 -1175.77698101545 -0.000000001506 -1175.77698101570 -0.000000000251 -1175.77698101580 -0.000000000100 -1175.77698102 16 1.170690549216e+03 -7.362617230437e+03 2.706224726493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69468867e+00 5.99983778e-01 2.58254697e-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 53 54 55 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056956607 0.022007440 0.005341053 0.002709623 -0.014947325 0.004505241 -0.019706471 -0.022972899 -0.008689609 0.005954038 -0.007854578 0.020539846 -0.006927373 0.008733314 -0.014446488 -0.008540837 -0.011516903 0.000639774 -0.003491302 0.001543353 0.006118949 -0.002813406 0.001911378 -0.005194084 -0.003110038 0.000543951 0.009527786 -0.003831461 0.007476207 -0.004372003 -0.005869471 0.004006779 0.002351334 0.001962907 0.008174937 -0.008825830 -0.002071891 0.008604907 -0.008756130 -0.002803056 0.007651234 -0.010964343 0.005934616 0.001949226 -0.002697926 0.001938863 -0.005206790 0.011520826 0.003899040 -0.008294734 0.007816883 0.007624305 -0.001991810 -0.006169620 -0.034723442 -0.023260390 -0.008835131 -0.011435209 -0.009187220 0.004650282 -0.004566601 -0.004858830 -0.003798684 -0.007115577 0.001333862 0.001268493 0.016361225 0.013895033 0.005651213 0.002751087 -0.000575488 -0.001473536 0.001030814 0.002683317 0.001223206 -0.034971365 -0.013722207 -0.003235027 0.001672322 0.001451253 -0.001557204 -0.000115184 0.003015065 -0.003389068 -0.000416682 -0.001254963 0.003304679 0.001520219 0.000696111 0.000420452 -0.000036024 -0.000420862 0.000386441 0.000225618 0.000667193 -0.000781100 0.000467539 -0.000197450 0.001026945 0.000100874 -0.000001279 -0.000883145 -0.000147029 0.000858380 0.000275025 0.000131678 -0.002022854 -0.000954441 0.003446980 0.001994474 -0.004121380 0.003140553 0.000804100 -0.003390699 0.002267174 -0.002830318 0.001171084 0.004039664 -0.003263240 -0.001603892 -0.000011605 0.000534386 0.003489302 0.000430626 0.002278227 0.002072133 0.001285528 0.005047192 0.008421934 0.000197549 -0.001198596 -0.001353269 -0.004209347 -0.006388282 -0.005085999 -0.008634890 0.002698318 0.002501379 -0.000672880 0.001189435 0.000958139 0.003226998 0.000604769 -0.001656197 0.003032880 -0.000807990 -0.006245090 -0.002526230 0.003515754 0.003806824 0.002632570 0.000085313 -0.000818669 0.001705113 0.001953697 0.000929444 0.025422980 0.022114767 0.008880648 0.003781116 0.000366064 -0.000596743 0.002896265 0.002385569 0.001095989 0.056956607 0.008962733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.79968685908 -1175.79970284694 -0.000015987855 -1175.79970258400 0.000000262934 -1175.79970294979 -0.000000365783 -1175.79970295749 -0.000000007709 -1175.79970296476 -0.000000007267 -1175.79970296518 -0.000000000415 -1175.79970296525 -0.000000000075 -1175.79970296530 -0.000000000044 -1175.79970297 9 1.169832341998e+03 -7.327221190818e+03 2.688975653341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.258697 -18.774108 -18.747792 -14.016280 -13.995206 -9.988684 -9.973019 -9.947841 -9.947359 -9.939628 -9.932731 -9.932703 -9.926570 -9.924775 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13090 0.86139 1.02215 0.90550 1.16422 1.37935 1.40764 0.34217 0.47289 0.49598 1.13230 0.85938 0.93148 0.94558 1.22442 1.07907 1.13563 0.37483 0.34685 0.29930 1.13227 0.85955 0.94021 0.89897 1.08467 1.15890 1.22351 0.29488 0.42104 0.42913 1.15951 0.83076 0.83718 0.77993 0.89734 0.99717 1.08558 0.07541 0.16061 0.27296 1.15930 0.83091 0.82203 0.77990 0.91812 1.02961 1.08633 0.06780 0.20800 0.26660 1.17443 0.81383 0.75046 0.48365 0.86929 0.76988 0.90350 0.00493 -0.02825 -0.03931 1.17428 0.81412 0.72368 0.65673 0.89791 0.89252 0.87633 0.16988 0.15595 0.14964 1.17427 0.81417 0.72374 0.64883 0.88789 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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 F O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.182208 -0.328833 -0.443133 -0.096440 -0.168597 0.297605 -0.511020 -0.483797 -0.408952 -0.415767 -0.390306 -0.400057 -0.402815 -0.379871 -0.109098 -0.383407 -0.386147 -0.323114 0.240721 0.515068 -0.329088 -0.329382 -0.556527 -0.428757 -0.428644 0.324147 0.224855 0.220475 0.220102 0.222785 0.206444 0.216058 0.216750 0.205025 0.208538 0.192588 0.227105 0.224419 0.199508 0.236027 0.200889 0.212325 0.229420 0.215374 0.190930 0.195554 0.218104 0.223830 0.220815 0.348077 0.216546 0.214776 0.300876 0.250476 0.249749 0.00000 -9.98868 -9.97302 -9.94784 -9.94736 -9.93963 -9.93273 -9.93270 -9.92657 -9.92477 -9.92237 -9.91668 -9.91545 -9.91154 -9.91092 -9.90831 -9.90714 -9.90581 -9.90350 -9.90006 -9.89861 -9.89719 -1.08498 -0.94429 -0.91336 -0.87579 -0.83728 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0.91019 0.13065 0.20759 0.11496 1.17452 0.81403 0.74090 0.57972 0.89019 0.85331 0.81145 0.19745 0.22850 0.25645 1.17435 0.81412 0.74857 0.55374 0.90234 0.80874 0.91855 0.13493 0.21303 0.11895 1.17435 0.81414 0.74978 0.54490 0.89376 0.81713 0.91813 0.10222 0.22911 0.13443 1.17449 0.81404 0.77602 0.32376 0.70386 0.83080 0.96165 0.04472 0.15347 -0.09439 0.51281 0.26257 0.51102 0.27578 0.51066 0.27646 0.51507 0.26412 0.51453 0.28056 0.51260 0.26851 0.51231 0.26911 0.51404 0.28304 0.51479 0.27748 0.51316 0.29751 0.51242 0.27080 0.51167 0.27092 0.51008 0.29761 0.51470 0.26558 0.50956 0.29636 0.51620 0.27467 0.51908 0.26539 0.51043 0.27436 0.51777 0.28060 0.51502 0.26763 0.51063 0.28262 0.50800 0.25907 0.51587 0.27321 0.47936 0.16759 0.51803 0.24005 0.51705 0.25866 0.49903 0.21481 0.51068 0.24149 0.51066 0.24106 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 53 54 55 F O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.217177 -0.343122 -0.454742 -0.099722 -0.172315 0.286382 -0.493335 -0.467083 -0.403393 -0.407925 -0.388434 -0.377514 -0.358494 -0.373034 -0.121437 -0.387853 -0.406127 -0.296316 0.225465 0.476066 -0.338431 -0.346406 -0.546526 -0.387314 -0.377943 0.311592 0.224627 0.213196 0.212878 0.220810 0.204908 0.218890 0.218580 0.202920 0.207722 0.189326 0.216781 0.217415 0.192305 0.219712 0.194083 0.209127 0.215525 0.215210 0.201625 0.217354 0.206749 0.232933 0.210924 0.353047 0.241918 0.224298 0.286160 0.247826 0.248284 0.00000 -1.66198641e+00 5.58919562e-01 1.85610003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2243 1.4206 0.4718 4.4817 -180.1989 -167.3185 -146.2308 -18.7799 -4.4752 -0.2032 -15.6162 -2.7357 18.3519 -18.7799 -4.4752 -0.2032 -349.8896 61.6205 9.2435 30.6811 -28.9486 -0.5463 55.5686 13.0065 28.6849 34.2790 -19616.4853 -2815.1823 -1093.2165 -639.8588 -21.4554 -176.6727 -349.2664 124.2971 -272.4179 -3644.0000 -2885.0398 -639.8239 -93.1983 -23.0455 22.3075 0 -1175.799703 3.325E-9 9.537E-6 -11.6102426,-2.0339486,13.6441912,-13.9623912,-3.3271826,-0.1510812 C01 [X(C21H29F1N2O2)] -1.6619864 0.5589196 0.18561 @ 0.000025294 0.000007062 0.000013749 -0.000022119 0.000008685 0.000002044 -0.000000815 0.000005410 -0.000014375 -0.000011691 -0.000014516 -0.000001059 0.000022383 -0.000003411 0.000003241 -0.000009110 -0.000005950 0.000000211 -0.000008725 -0.000000558 -0.000012078 0.000004310 0.000014150 0.000011993 0.000005314 -0.000001915 -0.000019562 -0.000000251 -0.000004770 0.000003704 0.000009287 -0.000006747 0.000011667 0.000016742 0.000005235 -0.000001935 -0.000014269 -0.000010028 -0.000003929 -0.000013159 -0.000004394 0.000001745 0.000015982 0.000013591 -0.000002665 -0.000001048 -0.000004482 0.000017838 0.000006851 0.000012326 -0.000019340 0.000001729 0.000006292 -0.000015853 0.000013686 0.000007404 0.000001926 0.000003164 0.000011955 -0.000012077 -0.000009466 -0.000010760 0.000022233 0.000014625 0.000005580 0.000006398 -0.000000694 -0.000009043 -0.000007665 0.000009433 0.000008647 0.000013940 -0.000001374 -0.000009783 0.000016844 -0.000046771 -0.000029275 0.000005348 -0.000001152 -0.000004600 0.000002991 0.000002111 -0.000002524 -0.000005678 0.000000635 0.000008880 -0.000005585 0.000006057 0.000006584 -0.000004266 -0.000001812 -0.000009910 0.000000150 -0.000000514 -0.000002880 0.000006161 0.000003428 0.000005316 0.000004296 0.000004221 0.000008221 0.000005203 0.000000598 -0.000000187 0.000007480 -0.000000584 0.000004778 -0.000003384 -0.000002650 -0.000001888 -0.000005530 -0.000003606 -0.000001325 -0.000012415 -0.000000361 -0.000003912 -0.000004245 -0.000000677 -0.000007397 -0.000002715 -0.000002931 0.000003228 -0.000009857 0.000003994 0.000008257 -0.000008561 -0.000002024 0.000003687 -0.000011850 -0.000000400 -0.000001842 -0.000001693 -0.000007139 -0.000010450 -0.000000655 -0.000001123 0.000000400 0.000000569 0.000001243 0.000008412 0.000001283 0.000005438 0.000005463 -0.000005144 -0.000005214 0.000010369 0.000003693 0.000001710 0.000004516 -0.000014880 0.000001090 0.000003739 0.000002887 0.000006299 -0.000010590 0.000006250 -0.000011670 -0.000004628 0.000013321 -0.000001039 0.000001699 0.000008528 -0.000003239 -0.000012121 0.000011303 331.23530319999975 AuxInfo=1/0/N:23,19,11,9,10,24,25,21,22,7,8,13,14,16,17,12,18,26,20,15,6,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.2,2.2,6.3,7.3,8.3,9.3,18.3,19.3/rA:55FOONNCCCCCCCCCCCCCC2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s4;s4;s4;s3s12;s5s13;s5s14;s2s15;s6;s5;s20;s20;s19;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216227 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H29FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.23530319999975 0 1 AuxInfo=1/0/N:23,19,11,9,10,24,25,21,22,7,8,13,14,16,17,12,18,26,20,15,6,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.2,2.2,6.3,7.3,8.3,9.3,18.3,19.3/rA:55FOONNCCCCCCCCCCCCCC2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s4;s4;s4;s3s12;s5s13;s5s14;s2s15;s6;s5;s20;s20;s19;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22770.inp" -scrdir="/scratch/" chk=000216227-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 000216227 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000281 0.000057 0.088424 0.023202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.6134975414 318 740 318 97 97 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 55 55 55 1.00e+00 60 F C21H29FN2O2 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 0 0 0 331.23530319999975 AuxInfo=1/0/N:23,19,11,9,10,24,25,21,22,7,8,13,14,16,17,12,18,26,20,15,6,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.2,2.2,6.3,7.3,8.3,9.3,18.3,19.3/rA:55FOONNCCCCCCCCCCCCCC2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s4;s4;s4;s3s12;s5s13;s5s14;s2s15;s6;s5;s20;s20;s19;s21;s22;s1s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3938605 0.0702030 0.0635863 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= 23005 NPrTT= 116073 LenC2= 18125 LenP2D= 54911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.67D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 293 295 295 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1175.39441498140 -1175.51697900232 -0.122564020920 -1175.78157124749 -0.264592245169 -1175.78831503632 -0.006743788833 -1175.79773923198 -0.009424195659 -1175.79936368219 -0.001624450213 -1175.79953094556 -0.000167263370 -1175.79955350527 -0.000022559708 -1175.79975708964 -0.000203584363 -1175.79976393285 -0.000006843210 -1175.79976226055 0.000001672297 -1175.79976431968 -0.000002059136 -1175.79976439375 -0.000000074062 -1175.79976439660 -0.000000002850 -1175.79976439692 -0.000000000323 -1175.79976439690 0.000000000020 -1175.79976440 16 1.169832107773e+03 -7.327221132062e+03 2.688975762351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.28D+02 1.08D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.63D+02 2.63D+00. 165 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.30D+00 1.05D-01. 165 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 6.94D-04 2.19D-03. 89 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 7.21D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.83D-12 2.60D-07. 1 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.56D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 755 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.356 -30.974 220.199 12.999 17.589 194.742 489.782 -88.979 385.686 33.351 47.686 357.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9482.800S 2017-11-22T22:16:02.000+01:00 -24.25870 -18.77409 -18.74779 -14.01629 -13.99518 -9.98868 -9.97303 -9.94784 -9.94737 -9.93963 -9.93273 -9.93271 -9.92658 -9.92477 -9.92236 -9.91667 -9.91545 -9.91155 -9.91093 -9.90832 -9.90715 -9.90581 -9.90350 -9.90006 -9.89861 -9.89719 -1.08498 -0.94428 -0.91336 -0.87580 -0.83727 -0.77452 -0.76854 -0.70941 -0.70497 -0.69781 -0.68269 -0.68206 -0.67756 -0.66101 -0.63016 -0.59751 -0.59420 -0.56822 -0.56100 -0.55406 -0.54431 -0.53137 -0.51742 -0.50207 -0.48772 -0.47717 -0.46356 -0.45748 -0.44151 -0.44054 -0.43928 -0.42766 -0.42251 -0.41366 -0.41292 -0.40653 -0.40293 -0.39807 -0.39373 -0.38621 -0.37914 -0.37790 -0.37472 -0.36982 -0.35695 -0.35337 -0.34649 -0.34445 -0.34066 -0.33811 -0.33147 -0.31961 -0.31839 -0.31328 -0.31137 -0.31121 -0.30266 -0.29498 -0.29028 -0.28857 -0.28149 -0.27562 -0.26663 -0.25540 -0.24580 -0.24181 -0.23104 -0.22296 -0.21114 -0.17169 -0.16464 -0.04267 -0.02621 -0.02096 -0.00370 0.04595 0.05400 0.06258 0.06662 0.07807 0.08417 0.08969 0.09523 0.09588 0.09839 0.10280 0.10435 0.10620 0.10868 0.10907 0.11290 0.11629 0.12200 0.12859 0.13399 0.13566 0.14043 0.14252 0.14418 0.14958 0.15100 0.15216 0.15630 0.16124 0.16876 0.16970 0.17237 0.17487 0.17848 0.18373 0.18493 0.18676 0.19189 0.19326 0.19411 0.19834 0.20289 0.20802 0.21136 0.21494 0.21825 0.22223 0.22701 0.22919 0.23915 0.24036 0.24520 0.25944 0.26828 0.27839 0.28080 0.28597 0.28790 0.29758 0.30292 0.30448 0.30566 0.30693 0.31424 0.31686 0.32338 0.32783 0.32874 0.34077 0.34361 0.34562 0.34877 0.35328 0.35883 0.36491 0.36857 0.37418 0.38014 0.38329 0.38711 0.38957 0.39119 0.39443 0.40829 0.41320 0.41903 0.42150 0.42416 0.42734 0.42914 0.43019 0.43627 0.44565 0.46014 0.46763 0.46964 0.47650 0.47899 0.48992 0.49700 0.49961 0.50611 0.51434 0.52301 0.52729 0.54073 0.55751 0.57588 0.58783 0.59323 0.60939 0.61731 0.61995 0.63152 0.63541 0.64480 0.64994 0.67179 0.68649 0.70539 0.71421 0.72635 0.73793 0.76343 0.78766 0.81081 0.82720 0.83830 0.84203 0.85330 0.87447 0.87885 0.89276 0.90094 0.90579 0.91838 0.92317 0.93319 0.94173 0.94360 0.94738 0.95949 0.96919 0.97734 0.97885 0.98443 0.99108 0.99621 1.00274 1.02228 1.03329 1.03768 1.04764 1.05248 1.06113 1.07981 1.09760 1.09910 1.11146 1.11756 1.12115 1.12440 1.13421 1.13983 1.15245 1.16146 1.16981 1.17597 1.17976 1.18594 1.20976 1.21931 1.24043 1.24914 1.26481 1.27289 1.29237 1.30825 1.33556 1.35303 1.36419 1.38486 1.39765 1.45685 1.46179 1.52579 1.54847 1.57895 1.73297 1.84835 1.94687 22.28000 22.37234 22.48570 22.51099 22.52087 22.53237 22.56599 22.57320 22.59636 22.60054 22.61202 22.62511 22.63197 22.65917 22.66090 22.66437 22.67340 22.67973 22.68808 22.76382 22.76849 31.53447 31.56994 41.52675 41.59128 53.00431 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 53 54 55 F O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.217171 -0.343190 -0.454760 -0.099918 -0.172535 0.286379 -0.493240 -0.467083 -0.403425 -0.407910 -0.388490 -0.377399 -0.358139 -0.373179 -0.121577 -0.387899 -0.405837 -0.296274 0.225561 0.475921 -0.338264 -0.346559 -0.546629 -0.387292 -0.377945 0.311601 0.224598 0.213191 0.212889 0.220795 0.204925 0.218896 0.218585 0.202927 0.207722 0.189338 0.216727 0.217400 0.192276 0.219643 0.194166 0.209152 0.215562 0.215221 0.201653 0.217340 0.206754 0.232910 0.210960 0.353050 0.241932 0.224321 0.286193 0.247832 0.248296 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 F O O N N C C C C C C C C C C C C C C C C C C C C C -0.217171 -0.343190 -0.101710 -0.099918 -0.172535 0.286379 -0.055450 -0.033399 0.020396 0.013601 0.008569 0.056728 0.053780 0.030140 0.093985 0.028975 0.018257 0.147596 0.225561 0.475921 -0.096333 -0.122238 -0.260436 -0.139460 -0.129649 0.311601 0.00000 -1.65963314e+00 -5.94159247e-01 2.63666540e-02 3.22355943e+02 -3.09739586e+01 2.20199166e+02 1.29993396e+01 1.75892382e+01 1.94742486e+02 -14.0229 -0.0007 -0.0003 -0.0002 1.1698 12.2461 13.3227 16.1103 23.1842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5911 13.5811 22.9715 28.4676 49.1450 55.9538 67.0615 98.4764 106.1008 112.4366 124.4304 130.5865 157.6163 180.8979 208.2300 216.0647 230.0986 236.3633 241.8009 280.5961 307.1379 323.0755 336.1199 350.2938 354.9545 373.6622 380.6298 387.0453 401.6630 415.0467 429.5168 436.4752 451.1706 460.4045 477.4853 501.3886 505.6596 518.9482 539.2455 551.1845 602.3181 629.9912 632.1854 643.5586 665.4675 682.1064 702.0190 704.3410 777.1575 786.0652 789.6045 797.4893 810.6243 821.1364 833.4383 844.9601 848.6646 880.8243 910.4495 915.4147 918.1459 928.8077 932.2563 937.2891 942.2253 944.2579 968.3333 993.6388 996.6766 1010.0516 1017.5508 1048.3150 1051.8152 1061.7223 1070.0189 1073.9134 1093.1251 1096.9233 1104.0874 1114.5071 1134.8554 1143.5681 1147.5817 1156.5406 1165.1193 1169.1349 1200.9575 1205.9151 1210.5097 1226.1817 1228.4655 1239.6787 1248.5644 1251.9933 1266.3190 1280.9894 1293.2205 1299.9179 1303.6537 1308.3279 1322.9049 1328.1436 1337.0372 1340.6001 1341.8852 1342.4871 1349.6719 1355.6286 1357.9202 1363.0582 1372.5191 1379.5596 1381.6490 1392.7785 1421.8304 1454.6744 1454.8308 1457.0600 1461.3510 1463.5457 1463.8544 1464.2355 1467.3220 1471.9646 1477.6593 1479.2822 1505.0054 1588.9346 1622.1534 2120.1522 2858.5314 2866.1481 2904.0951 2910.8769 2925.9199 2970.7686 2979.3553 2982.5384 2983.1329 2987.8484 2996.2083 3033.0693 3035.3856 3037.5067 3039.6613 3044.7554 3047.6427 3049.4596 3050.3311 3052.9694 3057.7037 3067.3515 3085.3077 3150.7356 3157.4967 3173.0514 3179.0090 3422.3244 3517.7103 4.5402 4.3078 3.9413 5.4736 4.6533 3.4233 5.9164 3.9626 4.2587 4.2261 4.8356 3.2650 3.8972 4.4661 4.5890 3.0258 3.9147 2.0227 2.2385 2.5826 2.4985 3.2955 3.2402 4.3668 4.0603 3.7433 4.2191 2.2757 2.3146 3.0182 2.4429 2.8510 2.5774 1.4658 2.5867 2.0565 3.8474 2.8694 4.7451 4.4117 2.6306 6.9386 1.2216 3.1165 1.2625 3.0804 3.9069 3.4829 2.3969 1.4586 3.4512 1.9237 1.7566 2.3242 2.9095 1.7540 1.9155 2.1243 2.2057 1.5873 2.5652 2.4515 1.4498 1.4583 2.1872 2.0935 3.4316 2.7166 2.2177 2.3740 3.3573 1.8641 1.7986 2.1900 1.7822 1.6792 2.2770 1.5199 2.0495 1.3710 1.7574 2.4680 2.2940 1.5467 2.3601 2.0364 1.2083 1.5304 1.8914 1.6768 1.4048 1.4881 1.3646 1.3206 1.2549 1.5978 1.4687 1.3487 1.3602 1.3760 1.3811 1.3878 1.3666 1.4523 1.4498 1.3653 1.3567 1.4680 1.8777 1.5891 1.7310 2.2435 1.3719 1.4356 3.7532 1.0811 1.0879 1.0844 1.0992 1.0850 1.0860 1.0828 1.0998 1.0809 1.1005 1.0917 2.6341 7.4719 6.4738 6.0344 1.0712 1.0696 1.0690 1.0705 1.0681 1.0630 1.0558 1.0618 1.0612 1.0616 1.0625 1.0867 1.0959 1.0890 1.1000 1.0911 1.1022 1.1019 1.0902 1.0964 1.1029 1.1026 1.0889 1.0872 1.0877 1.0963 1.0963 1.1584 1.0651 0.0004 0.0005 0.0012 0.0026 0.0066 0.0063 0.0157 0.0226 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