Gaussian 09 GINC-KIMIK2027 CBGUSER 000209675 EM64L-G09RevD.01 11-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 260.2053999999998 2 1 AuxInfo=1/0/N:14,15,11,12,9,10,19,13,16,17,18,20,21,8,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:14.3,16.3,19.4,20.4/rA:57ON4N4CCCC3C3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s2;s2;s4;s4;s7;s5;s5;s3s13;s3;s3;s3;s1s17;s1s18;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3016.inp" -scrdir="/scratch/" chk=000209675.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 000209675 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 16 14 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R58 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 20 21 4 5 9 10 16 17 18 19 6 11 12 8 14 15 7 22 23 8 13 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 38 39 40 41 42 43 44 45 46 20 47 48 21 49 50 51 52 53 54 55 56 57 1.4314 1.4308 1.5887 1.5915 1.5234 1.5165 1.5391 1.5364 1.5309 1.5114 1.5488 1.5259 1.5312 1.5126 1.5301 1.5335 1.4967 1.1146 1.1164 1.3375 1.5143 1.0961 1.1095 1.1031 1.1071 1.1066 1.1071 1.1072 1.1037 1.1018 1.1008 1.1041 1.1004 1.101 1.5335 1.1125 1.1147 1.0999 1.0991 1.1048 1.0981 1.1051 1.0994 1.1177 1.1173 1.5396 1.1136 1.1182 1.5408 1.1178 1.1127 1.1064 1.1056 1.1104 1.1155 1.105 1.1049 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 20 4 4 4 5 5 9 16 16 16 17 17 18 2 2 2 6 6 11 2 2 2 8 8 14 4 4 4 7 7 22 6 6 8 5 5 7 2 2 2 25 25 26 2 2 2 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 7 7 7 16 16 37 5 5 5 39 39 40 5 5 5 42 42 43 3 3 3 13 13 45 3 3 3 20 20 47 3 3 3 21 21 49 3 3 3 51 51 52 1 1 1 17 17 54 1 1 1 18 18 56 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 5 9 10 9 10 10 17 18 19 18 19 19 6 11 12 11 12 12 8 14 15 14 15 15 7 22 23 22 23 23 8 13 13 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 13 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 17 54 55 54 55 55 18 56 57 56 57 57 112.6215 113.0325 108.285 109.8166 108.5926 110.0158 106.8887 107.5414 110.1078 109.9478 109.2062 109.6278 110.3586 108.0164 110.9825 109.4446 110.5754 109.4016 108.4035 109.143 111.7681 109.1603 108.9097 109.5123 108.3202 115.0328 107.7834 110.2213 110.6305 109.0135 103.5413 122.6173 115.9392 121.3566 126.5181 112.1657 121.3134 111.7127 111.6502 112.0528 107.8021 105.8148 107.4979 111.8374 111.813 111.5748 107.0474 107.5568 106.7194 110.8262 113.2845 113.7609 104.5537 106.325 107.4523 111.0606 114.5933 113.3047 105.526 104.5665 107.0178 110.8791 109.9006 109.1759 111.0615 110.9544 104.6847 114.1348 113.884 110.3874 107.8002 105.4327 104.4308 114.2414 110.9003 113.5479 104.9245 107.8783 104.5624 114.2579 108.3772 108.4674 109.5947 109.644 106.1792 111.8109 110.2966 109.0008 110.2943 108.2731 107.0158 111.8063 108.8342 110.4044 108.4214 110.0545 107.1798 111.9794 112.1938 111.677 107.7007 106.508 106.43 109.5153 102.5151 110.8537 111.2648 113.3117 108.8564 109.634 110.8438 102.4876 113.2092 111.2662 108.8842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 21 21 21 20 20 20 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 17 17 17 18 18 18 19 19 19 16 16 16 18 18 18 19 19 19 16 16 16 17 17 17 19 19 19 16 16 16 17 17 17 18 18 18 2 2 2 11 11 11 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 2 2 14 14 15 15 2 2 2 8 8 8 15 15 15 2 2 2 8 8 8 14 14 14 4 4 22 22 23 23 6 6 13 13 6 6 6 8 8 8 7 7 7 37 37 37 38 38 38 3 3 3 47 47 47 48 48 48 3 3 3 49 49 49 50 50 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 54 55 18 56 57 6 11 12 6 11 12 6 11 12 8 14 15 8 14 15 8 14 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 45 46 13 45 46 13 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 51 52 53 51 52 53 51 52 53 7 22 23 7 22 23 7 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 24 7 24 7 24 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 13 8 13 8 13 5 24 5 24 16 37 38 16 37 38 3 45 46 3 45 46 3 45 46 1 54 55 1 54 55 1 54 55 1 56 57 1 56 57 1 56 57 -62.6449 179.1376 63.1084 62.6325 -63.0679 -179.1102 58.0842 -63.2841 177.1139 -62.2709 176.3608 56.7588 -178.6488 59.9829 -59.6191 -43.2539 77.2769 -162.9174 76.9255 -162.5437 -42.738 -166.4106 -45.8798 73.9259 -45.8391 74.966 -164.3815 -168.9255 -48.1203 72.5321 72.4195 -166.7754 -46.123 -52.7551 67.2825 -173.2797 72.2665 -167.6959 -48.2581 -170.0086 -49.971 69.4668 179.3766 -58.1221 56.7443 60.4867 -177.012 -62.1456 -61.3159 61.1854 176.0518 -170.1019 66.7827 -50.433 -50.6352 -173.7506 69.0337 70.3863 -52.729 -169.9447 168.4147 48.6735 -68.7041 50.5485 -69.1927 173.4296 -70.027 170.2318 52.8542 -56.553 64.6968 -175.9046 61.4712 -177.279 -57.8804 -178.2061 -56.9563 62.4423 -43.6935 -167.6229 80.0315 77.927 -46.0024 -158.3481 -162.7504 73.3202 -39.0255 -173.9487 -56.7942 66.3124 66.1974 -176.6481 -53.5415 -53.7263 63.4282 -173.4652 -173.1017 -53.6493 69.5546 -54.9325 64.5199 -172.2762 65.7221 -174.8254 -51.6216 15.1027 -165.4958 -107.1643 72.2373 134.5483 -46.0501 -64.5111 59.874 176.9602 56.1558 -179.4591 -62.3729 175.1906 -60.4244 56.6618 72.763 -168.9235 -51.5356 -46.672 71.6415 -170.9707 -165.3256 -47.012 70.3758 17.4014 -165.9501 139.8131 -43.5383 -106.9607 69.6878 -1.9876 178.6611 -178.4581 2.1906 99.5221 -23.6489 -137.9372 -83.7835 153.0455 38.7571 178.3828 56.5476 -59.6274 -59.1181 179.0466 62.8716 56.881 -64.9542 178.8707 56.1474 168.7684 -68.1838 179.2641 -68.1149 54.9329 -63.9486 48.6724 171.7202 -56.1436 68.191 -168.7998 63.84 -171.8255 -48.8163 -179.2234 -54.8889 68.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 17172 LenP2D= 53190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.21D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00204 0.00236 0.00257 0.00276 0.00311 0.00348 0.00357 0.00362 0.00422 0.00510 0.00517 0.00615 0.01081 0.01261 0.01401 0.01638 0.01956 0.02540 0.03315 0.03402 0.03585 0.04064 0.04213 0.04473 0.04515 0.04604 0.04627 0.04757 0.04800 0.04863 0.04931 0.04987 0.05014 0.05041 0.05077 0.05089 0.05280 0.05374 0.05565 0.05607 0.05685 0.05734 0.05749 0.05809 0.05815 0.05836 0.05850 0.05888 0.05900 0.05936 0.05947 0.06174 0.06562 0.07135 0.07848 0.07940 0.08187 0.08209 0.08585 0.08809 0.09087 0.09244 0.09303 0.09667 0.09974 0.10469 0.11111 0.11663 0.11827 0.12382 0.12684 0.13037 0.13308 0.14193 0.14712 0.15062 0.15332 0.15362 0.15675 0.15902 0.15937 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16062 0.16070 0.16091 0.16163 0.16255 0.16546 0.17049 0.18720 0.19313 0.19888 0.20173 0.22556 0.23345 0.24730 0.26961 0.27193 0.27369 0.27899 0.28352 0.28527 0.28690 0.28787 0.28958 0.29361 0.29647 0.29937 0.30278 0.30768 0.31067 0.31159 0.31205 0.31497 0.31691 0.31783 0.31807 0.31829 0.31960 0.31985 0.32054 0.32100 0.32125 0.32208 0.32308 0.32407 0.32525 0.32658 0.32879 0.32900 0.32976 0.33029 0.33067 0.33101 0.33141 0.33158 0.33166 0.33219 0.33255 0.33310 0.33356 0.33453 0.33586 0.33661 0.33726 0.33763 0.33852 0.34109 0.34423 0.35008 0.36352 0.38845 0.39446 0.54505 RFO step: Lambda=-7.21666532D-08. 1 2 0.00081103 0.00000056 0.00000024 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 R58 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 A109 A110 A111 A112 A113 A114 A115 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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 2.76658 2.76434 3.07553 3.05475 2.90056 2.88658 2.93554 2.94784 2.93369 2.88591 2.93405 2.92786 2.92619 2.88101 2.94067 2.94775 2.87121 2.09374 2.09541 2.56862 2.89740 2.07667 2.07213 2.07404 2.07399 2.07157 2.07629 2.07798 2.08652 2.08176 2.07882 2.08695 2.08143 2.08270 2.92541 2.09189 2.08526 2.07095 2.08370 2.08651 2.07946 2.08586 2.08609 2.08751 2.08684 2.90538 2.08609 2.08472 2.90886 2.08548 2.08333 2.08072 2.07766 2.07508 2.08177 2.09699 2.09721 2.08167 1.91982 1.95893 1.89804 1.92943 1.89162 1.92454 1.85789 1.86535 1.92398 1.92370 1.89207 1.91913 1.93797 1.86501 1.95761 1.92508 1.90737 1.92728 1.88188 1.89302 1.95824 1.92288 1.95315 1.88119 1.85379 1.98716 1.85436 1.93655 1.92744 1.92201 1.82862 2.12012 2.05186 2.11008 2.23420 1.96394 2.08365 1.90965 1.92236 1.90309 1.92736 1.89046 1.91045 1.93481 1.90036 1.90224 1.91777 1.91038 1.89782 1.87025 1.98158 1.97128 1.84938 1.87548 1.90836 1.87509 2.00205 1.96538 1.85228 1.85564 1.90390 1.94144 1.89509 1.90099 1.92428 1.92369 1.87688 2.00607 1.94598 1.87478 1.90093 1.86957 1.85911 1.98748 1.87298 1.96319 1.86820 1.90942 1.85490 2.01892 1.84809 1.84345 1.92210 1.93584 1.88892 1.96392 1.87267 1.85020 1.95345 1.90728 1.91303 1.95722 1.85206 1.88568 1.91026 1.93958 1.91681 1.90085 1.91476 1.91506 1.92235 1.90806 1.90275 1.92536 1.85238 1.93494 1.89605 1.96689 1.88371 1.92892 1.93651 1.85225 1.95930 1.89717 1.88557 -1.09455 3.13781 1.09667 1.10266 -1.08248 -3.12658 1.07581 -1.01402 -3.11196 -1.01694 -3.10676 1.07847 -3.05069 1.14267 -0.95528 -0.71016 1.45632 -2.76539 1.38632 -2.73039 -0.66891 -2.86958 -0.70310 1.35837 -0.87097 1.25078 -2.93571 -3.00504 -0.88329 1.21340 1.20814 -2.95330 -0.85660 -0.93011 1.18159 -3.03385 1.24631 -2.92518 -0.85744 -2.98860 -0.87691 1.19083 -3.11037 -0.97645 1.02478 1.12005 -3.02922 -1.02799 -1.02535 1.10857 3.10980 -2.94135 1.18568 -0.85749 -0.86772 -3.02388 1.21613 1.25386 -0.90229 -2.94546 2.90557 0.82066 -1.23420 0.86938 -1.21553 3.01279 -1.24059 2.95769 0.90282 -0.88773 1.21751 -2.97569 1.16432 -3.01362 -0.92364 -3.02492 -0.91968 1.17030 -0.86387 -2.98914 1.31610 1.25802 -0.86724 -2.84519 -2.95787 1.20005 -0.77790 -2.95794 -0.92217 1.26329 1.26033 -2.98709 -0.80162 -0.83507 1.20070 -2.89702 -3.05801 -1.00358 1.18780 -1.00055 1.05388 -3.03793 1.08224 3.13667 -0.95514 0.15503 -2.92868 -2.01448 1.18499 2.23666 -0.84705 -0.92648 1.24763 -3.00489 1.20617 -2.90291 -0.87225 -3.02846 -0.85435 1.17631 1.20146 -3.01750 -0.98356 -0.86106 1.20316 -3.04608 -2.95700 -0.89278 1.14116 0.34945 -2.84257 2.43373 -0.75829 -1.83826 1.25290 0.04026 3.12048 -3.04923 0.03099 1.43550 -0.68501 -2.72399 -1.75622 2.40646 0.36748 -3.08105 1.10808 -0.98250 -0.97766 -3.07172 1.12088 1.09171 -1.00234 -3.09293 0.99390 3.01757 -1.17911 3.10438 -1.15513 0.93138 -1.05643 0.96724 3.05376 -1.00600 1.16618 -3.03215 1.04448 -3.06653 -0.98167 -3.11863 -0.94645 1.13840 0.00002 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0.00001 0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00013 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 -0.00001 0.00001 -0.00001 -0.00007 -0.00014 -0.00006 0.00004 -0.00011 0.00009 0.00017 0.00002 0.00021 0.00020 0.00005 0.00024 -0.00019 -0.00025 -0.00017 -0.00026 -0.00032 -0.00024 -0.00019 -0.00025 -0.00016 0.00015 0.00009 0.00009 0.00017 0.00011 0.00011 0.00002 -0.00005 -0.00005 -0.00068 -0.00076 -0.00076 -0.00059 -0.00066 -0.00067 -0.00061 -0.00069 -0.00069 0.00106 0.00091 0.00089 0.00101 0.00086 0.00084 0.00108 0.00093 0.00091 -0.00020 -0.00024 -0.00031 -0.00004 -0.00008 -0.00014 -0.00006 -0.00010 -0.00017 -0.00006 -0.00018 -0.00020 -0.00016 -0.00027 -0.00029 -0.00021 -0.00033 -0.00035 -0.00047 -0.00049 -0.00051 -0.00049 -0.00051 -0.00053 -0.00050 -0.00052 -0.00054 0.00020 0.00016 0.00016 0.00030 0.00026 0.00025 0.00038 0.00034 0.00034 0.00113 0.00116 0.00103 0.00108 0.00110 0.00098 0.00086 0.00089 0.00077 0.00048 0.00056 0.00047 0.00040 0.00048 0.00039 0.00059 0.00067 0.00058 0.00015 0.00002 0.00015 0.00001 -0.00002 -0.00015 -0.00124 -0.00102 -0.00115 -0.00136 -0.00113 -0.00127 -0.00119 -0.00096 -0.00110 -0.00052 -0.00055 -0.00052 -0.00036 -0.00039 -0.00036 -0.00043 -0.00046 -0.00044 -0.00020 -0.00003 -0.00014 0.00004 -0.00010 0.00007 0.00004 0.00018 -0.00014 0.00001 -0.00067 -0.00065 -0.00067 -0.00050 -0.00048 -0.00049 -0.00086 -0.00060 -0.00067 -0.00086 -0.00060 -0.00067 -0.00081 -0.00055 -0.00062 0.00014 0.00014 0.00015 0.00019 0.00019 0.00020 0.00016 0.00016 0.00017 0.00015 0.00022 0.00012 0.00018 0.00026 0.00015 0.00022 0.00029 0.00019 2.76659 2.76434 3.07563 3.05498 2.90054 2.88652 2.93563 2.94782 2.93371 2.88594 2.93399 2.92789 2.92615 2.88096 2.94058 2.94771 2.87131 2.09373 2.09539 2.56862 2.89740 2.07667 2.07215 2.07405 2.07399 2.07156 2.07632 2.07798 2.08651 2.08174 2.07887 2.08695 2.08143 2.08272 2.92537 2.09188 2.08526 2.07091 2.08369 2.08653 2.07946 2.08586 2.08610 2.08750 2.08684 2.90540 2.08608 2.08470 2.90888 2.08547 2.08332 2.08070 2.07766 2.07506 2.08176 2.09700 2.09723 2.08167 1.91977 1.95898 1.89802 1.92930 1.89150 1.92471 1.85794 1.86537 1.92412 1.92353 1.89204 1.91921 1.93793 1.86497 1.95765 1.92489 1.90749 1.92743 1.88182 1.89290 1.95833 1.92274 1.95312 1.88129 1.85389 1.98719 1.85440 1.93645 1.92743 1.92202 1.82865 2.12020 2.05183 2.11004 2.23421 1.96394 2.08364 1.90968 1.92236 1.90307 1.92729 1.89051 1.91047 1.93480 1.90028 1.90230 1.91775 1.91041 1.89783 1.87027 1.98160 1.97114 1.84938 1.87562 1.90834 1.87510 2.00215 1.96522 1.85228 1.85572 1.90387 1.94145 1.89509 1.90093 1.92426 1.92371 1.87692 2.00596 1.94612 1.87470 1.90108 1.86960 1.85898 1.98754 1.87302 1.96312 1.86813 1.90943 1.85494 2.01887 1.84791 1.84357 1.92212 1.93592 1.88892 1.96397 1.87268 1.85023 1.95345 1.90716 1.91307 1.95724 1.85203 1.88569 1.91037 1.93946 1.91684 1.90085 1.91472 1.91504 1.92236 1.90810 1.90276 1.92531 1.85241 1.93495 1.89604 1.96691 1.88371 1.92905 1.93650 1.85224 1.95929 1.89712 1.88552 -1.09456 3.13782 1.09666 1.10260 -1.08263 -3.12665 1.07585 -1.01412 -3.11188 -1.01677 -3.10675 1.07869 -3.05049 1.14272 -0.95504 -0.71035 1.45607 -2.76556 1.38606 -2.73071 -0.66915 -2.86976 -0.70334 1.35821 -0.87082 1.25086 -2.93562 -3.00487 -0.88318 1.21351 1.20816 -2.95335 -0.85665 -0.93078 1.18083 -3.03461 1.24572 -2.92585 -0.85810 -2.98922 -0.87760 1.19014 -3.10930 -0.97554 1.02567 1.12106 -3.02836 -1.02715 -1.02427 1.10950 3.11071 -2.94155 1.18544 -0.85780 -0.86776 -3.02396 1.21599 1.25381 -0.90239 -2.94563 2.90550 0.82048 -1.23441 0.86922 -1.21580 3.01250 -1.24080 2.95736 0.90247 -0.88820 1.21702 -2.97620 1.16383 -3.01413 -0.92417 -3.02542 -0.92019 1.16977 -0.86367 -2.98897 1.31625 1.25832 -0.86698 -2.84494 -2.95749 1.20039 -0.77757 -2.95681 -0.92102 1.26432 1.26141 -2.98598 -0.80065 -0.83420 1.20159 -2.89626 -3.05753 -1.00302 1.18827 -1.00015 1.05436 -3.03754 1.08284 3.13735 -0.95455 0.15519 -2.92866 -2.01434 1.18501 2.23664 -0.84720 -0.92772 1.24661 -3.00605 1.20481 -2.90404 -0.87352 -3.02965 -0.85532 1.17521 1.20094 -3.01805 -0.98408 -0.86142 1.20277 -3.04644 -2.95744 -0.89324 1.14073 0.34925 -2.84260 2.43360 -0.75825 -1.83836 1.25297 0.04030 3.12067 -3.04937 0.03100 1.43483 -0.68566 -2.72465 -1.75671 2.40598 0.36699 -3.08191 1.10749 -0.98317 -0.97853 -3.07232 1.12021 1.09090 -1.00289 -3.09355 0.99404 3.01771 -1.17896 3.10458 -1.15494 0.93158 -1.05627 0.96740 3.05392 -1.00585 1.16640 -3.03203 1.04466 -3.06627 -0.98152 -3.11841 -0.94616 1.13859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.004025 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593969e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 20 21 4 5 9 10 16 17 18 19 6 11 12 8 14 15 7 22 23 8 13 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 38 39 40 41 42 43 44 45 46 20 47 48 21 49 50 51 52 53 54 55 56 57 1.464 1.4628 1.6275 1.6165 1.5349 1.5275 1.5534 1.5599 1.5524 1.5272 1.5526 1.5494 1.5485 1.5246 1.5561 1.5599 1.5194 1.108 1.1088 1.3593 1.5332 1.0989 1.0965 1.0975 1.0975 1.0962 1.0987 1.0996 1.1041 1.1016 1.1001 1.1044 1.1014 1.1021 1.5481 1.107 1.1035 1.0959 1.1026 1.1041 1.1004 1.1038 1.1039 1.1047 1.1043 1.5375 1.1039 1.1032 1.5393 1.1036 1.1024 1.1011 1.0995 1.0981 1.1016 1.1097 1.1098 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 20 4 4 4 5 5 9 16 16 16 17 17 18 2 2 2 6 6 11 2 2 2 8 8 14 4 4 4 7 7 22 6 6 8 5 5 7 2 2 2 25 25 26 2 2 2 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 7 7 7 16 16 37 5 5 5 39 39 40 5 5 5 42 42 43 3 3 3 13 13 45 3 3 3 20 20 47 3 3 3 21 21 49 3 3 3 51 51 52 1 1 1 17 17 54 1 1 1 18 18 56 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 5 9 10 9 10 10 17 18 19 18 19 19 6 11 12 11 12 12 8 14 15 14 15 15 7 22 23 22 23 23 8 13 13 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 13 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 17 54 55 54 55 55 18 56 57 56 57 57 109.9977 112.2383 108.7497 110.548 108.3818 110.2681 106.4494 106.8765 110.236 110.22 108.4074 109.9578 111.0376 106.8571 112.1627 110.2992 109.2843 110.4253 107.8241 108.462 112.1991 110.1728 111.9071 107.7845 106.2146 113.856 106.247 110.9563 110.434 110.1231 104.772 121.4742 117.5631 120.8985 128.01 112.5252 119.3846 109.4147 110.1434 109.0392 110.4298 108.3156 109.461 110.8563 108.8824 108.9904 109.88 109.4565 108.7372 107.1576 113.5359 112.9461 105.9619 107.457 109.3412 107.4346 114.7088 112.6083 106.1276 106.3206 109.0854 111.2362 108.5807 108.9187 110.2529 110.2195 107.5373 114.9396 111.4965 107.417 108.9151 107.1184 106.5191 113.8744 107.314 112.4825 107.04 109.4015 106.2781 115.6757 105.8877 105.6218 110.1285 110.9154 108.227 112.5242 107.2961 106.0089 111.9243 109.2793 109.6084 112.1407 106.1155 108.0417 109.4501 111.1296 109.825 108.9108 109.7075 109.7247 110.1424 109.3238 109.0194 110.3152 106.1335 110.8637 108.6356 112.6944 107.9289 110.5192 110.9541 106.1263 112.2595 108.6998 108.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 21 21 21 20 20 20 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 17 17 17 18 18 18 19 19 19 16 16 16 18 18 18 19 19 19 16 16 16 17 17 17 19 19 19 16 16 16 17 17 17 18 18 18 2 2 2 11 11 11 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 2 2 14 14 15 15 2 2 2 8 8 8 15 15 15 2 2 2 8 8 8 14 14 14 4 4 22 22 23 23 6 6 13 13 6 6 6 8 8 8 7 7 7 37 37 37 38 38 38 3 3 3 47 47 47 48 48 48 3 3 3 49 49 49 50 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 17 54 55 18 56 57 6 11 12 6 11 12 6 11 12 8 14 15 8 14 15 8 14 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 45 46 13 45 46 13 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 51 52 53 51 52 53 51 52 53 7 22 23 7 22 23 7 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 24 7 24 7 24 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 13 8 13 8 13 5 24 5 24 16 37 38 16 37 38 3 45 46 3 45 46 3 45 46 1 54 55 1 54 55 1 54 55 1 56 57 1 56 57 1 56 -62.713 179.7833 62.8345 63.1779 -62.0218 -179.1401 61.6392 -58.099 -178.3024 -58.2663 -178.0045 61.7921 -174.7918 65.4701 -54.7334 -40.6893 83.4409 -158.4454 79.4302 -156.4396 -38.326 -164.4148 -40.2845 77.8291 -49.9027 71.6643 -168.2039 -172.1759 -50.6089 69.5229 69.2215 -169.2115 -49.0797 -53.2911 67.6998 -173.827 71.4083 -167.6007 -49.1276 -171.2343 -50.2434 68.2298 -178.2108 -55.9465 58.7155 64.1742 -173.5615 -58.8995 -58.7482 63.5161 178.1781 -168.527 67.9346 -49.1308 -49.7169 -173.2554 69.6793 71.8412 -51.6972 -168.7626 166.4767 47.0205 -70.7147 49.8116 -69.6447 172.6201 -71.0806 169.4631 51.7279 -50.8632 69.7583 -170.4947 66.7109 -172.6676 -52.9207 -173.3151 -52.6936 67.0534 -49.4962 -171.2648 75.4068 72.0795 -49.6892 -163.0176 -169.4736 68.7578 -44.5706 -169.4774 -52.8367 72.3811 72.2118 -171.1474 -45.9296 -47.8458 68.7949 -165.9872 -175.211 -57.5008 68.0557 -57.3272 60.383 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 260.2053999999998 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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 H 1S 2S 23 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.6870 1.9393 0.9077 2.7259 1.2937 -101.5260 -108.2584 15.4278 2.7749 -2.5565 70.7906 -32.0291 -38.7615 15.4278 2.7749 -2.5565 -50.1095 1.6673 1.5605 -14.1634 55.9999 17.2574 20.1818 -2.1239 4.3965 -12.6225 -7285.0501 -1276.0924 -859.0380 284.9724 34.9250 -62.6680 6.6778 -57.8588 7.3727 -1566.9609 -1421.0230 -363.8365 -77.8929 26.2148 -19.9924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:14,15,11,12,9,10,19,13,16,17,18,20,21,8,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:14.3,16.3,19.4,20.4/rA:57ON4N4CCCC3C3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s2;s2;s4;s4;s7;s5;s5;s3s13;s3;s3;s3;s1s17;s1s18;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6578941 0.1251081 0.1190846 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 17122 LenP2D= 52975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.18D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 273 273 273 273 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -889.984187715468 -890.086876966697 -0.102689251229 -890.387078258387 -0.300201291690 -890.404989919614 -0.017911661227 -890.413616171092 -0.008626251478 -890.413853375619 -0.000237204527 -890.413909467208 -0.000056091589 -890.413914310561 -0.000004843353 -890.413788515259 0.000125795302 -890.413789636682 -0.000001121423 -890.413789578473 0.000000058209 -890.413789736036 -0.000000157563 -890.413789740512 -0.000000004477 -890.413789740993 -0.000000000481 -890.413789740999 -0.000000000006 -890.413789741006 -0.000000000007 -890.413789741 16 8.861255923640e+02 -5.840737922933e+03 2.156910324465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737728. IVT= 260620 IEndB= 260620 NGot= 939524096 MDV= 143118821 LenX= 143118821 LenY= 143038856 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63709593e-01 7.62987644e-01 3.57101829e-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 56 57 8 7 7 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 1 1 1 1 1 1 1 0.013196013 -0.014122997 -0.006599056 -0.009599015 -0.001108440 0.006592490 -0.006096555 0.003090128 -0.003270485 0.007075396 -0.008209776 0.002024012 0.002404267 0.002065028 -0.002038121 -0.001722161 -0.011019420 0.005638869 0.010763839 -0.010170309 0.004670746 -0.009442024 0.014804960 -0.003673365 -0.006268276 -0.000702696 0.022134281 -0.018972952 -0.002507785 -0.011350897 0.005017063 -0.002091728 -0.016875822 -0.007803134 -0.013911065 0.001457892 0.006700101 0.005307393 0.017410392 -0.000691418 0.006203389 -0.020142274 -0.005179796 0.014014491 0.007811669 -0.010874449 -0.001194753 -0.010910966 0.007773981 0.000787925 -0.023648969 0.001943811 -0.020569279 0.013305122 0.008342430 0.019892969 0.013055504 0.005094802 0.000972683 -0.014204546 0.002010862 -0.011988423 0.008005499 -0.003973853 0.002900026 -0.000471608 -0.000315551 0.001219706 -0.002994758 0.001893376 0.000830373 0.001493951 0.001585472 0.008706427 -0.006499832 0.000257680 0.000074004 -0.004846853 0.003889559 -0.000872878 -0.007071108 0.001674503 0.002126206 0.007216388 0.006530079 0.002921442 0.002779784 0.006348292 -0.002302807 0.002012222 0.000152351 -0.001811894 0.005169737 0.000113425 -0.000025215 0.000208088 0.002426301 -0.006766749 0.002445992 0.004053089 0.003241899 -0.001355605 0.002725551 -0.002377242 -0.000572136 -0.001072864 0.001224756 -0.002224054 -0.002224400 0.001034441 -0.004903831 -0.001236913 -0.002824427 -0.005927171 -0.003650741 0.005883945 0.001914435 -0.003449796 0.000032924 0.001135632 0.001027004 0.000560290 0.005392342 0.000945098 -0.002515406 0.002438171 0.003067125 -0.002971167 -0.003358575 -0.002616544 -0.001085336 -0.001361533 0.006636557 -0.003832651 0.005464983 0.005883586 0.004822963 0.004596097 -0.002259194 -0.002952256 0.007277757 -0.000016191 0.004443716 0.009615366 0.001312763 0.009941449 -0.000729743 0.001285288 0.004617418 -0.006412527 -0.001501055 -0.006155655 -0.003350478 0.000422978 -0.005071522 -0.004282988 -0.005886654 -0.005185945 -0.003545114 -0.008668412 0.008772885 0.003548022 0.000294506 0.004035875 -0.000498634 -0.000594883 0.001725966 0.003927537 -0.008730318 0.008092148 0.004378069 0.023648969 0.007062081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.433653936939 -890.433675036084 -0.000021099145 -890.433675001653 0.000000034431 -890.433675129422 -0.000000127769 -890.433675136556 -0.000000007134 -890.433675138660 -0.000000002104 -890.433675138692 -0.000000000032 -890.433675138713 -0.000000000021 -890.433675139 8 8.856894873604e+02 -5.805561297946e+03 2.139723666387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737728. IVT= 260620 IEndB= 260620 NGot= 939524096 MDV= 143118821 LenX= 143118821 LenY= 143038856 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.981199 -14.366059 -14.343585 -10.203678 -10.202681 -10.201072 -10.187398 -10.186217 -10.180264 -10.168517 -10.167724 -10.159809 -10.158996 -10.158667 -10.156221 -10.144139 -10.141644 -10.114365 -10.112066 -10.111654 -10.109258 -1.175600 -1.146646 -1.133588 -1.002740 -0.977760 -0.959017 -0.950091 -0.922094 -0.919212 -0.895627 -0.867539 -0.858396 -0.853716 -0.843258 -0.839233 -0.838004 -0.808654 -0.766502 -0.756667 -0.750035 -0.722304 -0.711054 -0.700760 -0.694603 -0.686641 -0.674761 -0.668236 -0.662508 -0.658985 -0.646692 -0.645774 -0.635396 -0.625706 -0.618223 -0.608722 -0.607069 -0.600096 -0.598385 -0.595640 -0.593724 -0.591032 -0.590805 -0.587474 -0.581177 -0.578701 -0.570577 -0.570255 -0.566471 -0.563001 -0.556599 -0.552000 -0.549705 -0.547027 -0.544680 -0.534685 -0.531187 -0.518076 -0.516220 -0.479521 -0.455054 -0.427826 -0.264771 -0.221464 -0.210072 -0.181430 -0.174526 -0.172109 -0.168262 -0.163197 -0.162183 -0.158093 -0.155343 -0.148887 -0.145632 -0.136588 -0.130876 -0.127758 -0.122036 -0.118814 -0.117717 -0.112543 -0.108731 -0.105882 -0.104096 -0.097231 -0.090528 -0.090036 -0.087144 -0.083108 -0.078191 -0.076611 -0.075170 -0.073202 -0.066507 -0.064384 -0.056736 -0.055778 -0.054301 -0.052844 -0.047176 -0.044536 -0.037566 -0.031159 -0.028231 -0.027422 -0.019915 -0.016295 -0.013359 -0.009218 -0.005597 -0.003849 0.002896 0.010642 0.016834 0.020274 0.025605 0.031834 0.035802 0.044098 0.051976 0.058930 0.061855 0.068301 0.072042 0.074788 0.078003 0.080666 0.093504 0.095794 0.097788 0.101573 0.109522 0.109584 0.112254 0.117833 0.120378 0.127278 0.134315 0.140796 0.146846 0.153024 0.156270 0.160305 0.165796 0.173674 0.179322 0.187374 0.190973 0.194826 0.205761 0.213417 0.218036 0.227126 0.227979 0.232059 0.235365 0.244287 0.250346 0.261263 0.275251 0.282912 0.290218 0.303971 0.327684 0.333573 0.352292 0.360891 0.377964 0.398922 0.414454 0.425994 0.444382 0.453784 0.485873 0.513515 0.521235 0.540014 0.555235 0.582215 0.599215 0.645075 0.664810 0.673015 0.679266 0.689645 0.693273 0.698744 0.705038 0.705960 0.715425 0.732497 0.747996 0.755727 0.764541 0.769264 0.779483 0.788121 0.804262 0.813405 0.821357 0.832007 0.840826 0.847779 0.852894 0.862601 0.871151 0.877070 0.886739 0.902249 0.922049 0.924628 0.926214 0.936128 0.945546 0.949116 0.954908 0.968248 0.975592 0.978906 0.990278 0.994940 1.007775 1.019128 1.020661 1.032794 1.048431 1.055085 1.066281 1.080656 1.109749 1.121382 1.141636 1.163741 1.200982 1.228440 1.256117 1.262629 1.346180 1.387033 1.492783 22.171831 22.222346 22.289200 22.311828 22.318950 22.331388 22.346256 22.361028 22.373209 22.382391 22.406011 22.410930 22.422046 22.428175 22.438261 22.455043 22.474552 22.533778 31.218806 31.254299 41.300709 29.117560 22.050202 22.051131 15.961104 15.961667 15.957506 15.956635 15.956612 15.955734 15.957655 15.957725 15.955057 15.955344 15.955820 15.955752 15.954934 15.953473 15.954896 15.955149 15.955009 15.955028 1.965684 2.253358 1.711688 1.453657 1.397766 1.455351 1.479824 1.526284 1.437239 1.419556 1.474911 1.421204 1.440273 1.404228 1.526354 1.456338 1.541931 1.389059 1.400077 1.448864 1.163779 1.242636 1.176391 1.208033 1.299681 1.219639 1.158916 1.347661 1.095916 1.120220 1.150416 1.083769 1.227327 1.167128 1.197214 1.113904 1.153897 1.139848 1.247881 1.261120 1.235188 1.191115 1.160470 1.337928 1.158227 1.223886 1.196751 1.209331 1.151629 1.151336 1.130898 1.214818 1.245145 1.352692 1.258702 1.310657 1.362591 1.443768 2.136085 1.278319 2.282193 1.528114 1.889574 2.032972 1.611511 1.544297 1.837484 1.674531 1.575997 1.719464 1.474274 1.548777 1.599436 1.267246 1.291702 1.331375 1.455235 1.204076 1.178715 1.178101 1.287747 1.233345 1.306586 1.275931 1.327006 1.290456 1.218215 1.324888 1.288748 1.197306 1.258467 1.195474 1.243516 1.345599 1.277206 1.268465 1.383041 1.653079 1.378898 1.321439 1.284630 1.502963 1.273228 1.356442 1.430961 1.370536 1.448767 1.318137 1.418121 1.494339 1.418430 1.430575 1.547055 1.513867 1.372282 1.445526 1.533840 1.484639 1.388905 1.416925 1.285235 1.443188 1.638972 1.436150 1.423710 1.738662 1.602007 1.484152 1.738183 1.648231 1.539051 1.748783 1.892172 2.036592 1.914453 1.628502 1.646936 1.700750 1.752264 1.806842 1.508140 2.222916 1.975953 1.857003 1.646040 1.867507 1.907906 2.012864 1.750532 2.137576 1.574034 1.673057 1.601157 1.856807 2.017982 1.952788 2.006881 1.677950 1.986176 1.863688 1.934811 1.630300 1.950634 1.861788 2.069180 1.974106 1.903858 2.029633 2.331849 1.975517 1.882475 2.300813 1.911391 2.369109 2.302811 2.119952 2.459929 2.618846 2.516903 2.599569 2.780973 2.797004 2.916992 2.900575 2.833786 2.878773 3.013754 2.796864 2.900022 3.036043 3.059124 2.932911 2.961906 3.097786 3.059378 2.887080 3.037059 2.845505 2.735912 2.572523 2.667334 2.648044 2.886603 2.774946 2.828710 2.803576 2.726753 2.787449 2.696412 2.709250 2.670719 2.704596 2.665582 2.644420 2.696047 2.791676 2.797491 2.792515 2.724988 2.749516 2.696336 2.691223 2.750127 2.750725 2.693165 2.825591 2.738607 2.748375 2.844098 2.728002 2.915357 2.975542 3.055046 3.231097 2.941498 2.966898 3.086505 3.991280 4.190267 5.186087 57.405724 57.399478 57.402042 57.411233 57.396412 57.409035 57.399582 57.397595 57.385720 57.399972 57.386523 57.382330 57.384847 57.397971 57.389730 57.399529 57.396445 57.403309 80.068319 80.066056 105.847940 8.856894873604D+02 PT7337.100S 2017-11-11T23:57:18.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13236 0.85936 0.95060 0.88168 1.28512 1.12555 1.02351 0.43711 0.29894 0.18395 1.15954 0.83073 0.82730 0.84160 0.98715 0.98930 0.98564 0.18519 0.21512 0.14952 1.15945 0.83083 0.82940 0.77911 0.99472 0.99795 1.00312 0.19063 0.13022 0.15374 1.17450 0.81384 0.73934 0.47412 0.82849 0.77758 0.90455 -0.01527 -0.03192 -0.02977 1.17448 0.81378 0.74147 0.49111 0.86947 0.73942 0.91472 0.01880 -0.03219 -0.01259 1.17422 0.81403 0.71700 0.73518 0.87524 0.89618 0.92274 0.12569 0.14645 0.22466 1.17435 0.81390 0.74609 0.39348 0.88272 0.91746 0.79239 -0.14072 -0.19899 0.15857 1.17434 0.81385 0.74166 0.57320 0.88169 0.95024 0.79347 0.09120 0.15408 0.23009 1.17424 0.81419 0.72909 0.73927 0.97517 0.98645 0.72019 0.22036 0.23360 0.04389 1.17424 0.81420 0.73027 0.73538 0.76721 0.98112 0.93466 0.08122 0.24214 0.18303 1.17417 0.81421 0.71955 0.73142 0.93866 0.94875 0.85168 0.23715 0.22214 0.09856 1.17416 0.81425 0.71889 0.74578 0.93175 0.87296 0.93571 0.21546 0.14602 0.20361 1.17419 0.81408 0.71421 0.75397 0.86727 0.94998 0.88004 0.10457 0.24673 0.12817 1.17417 0.81422 0.72007 0.73991 0.94783 0.94551 0.84588 0.23147 0.20545 0.09438 1.17418 0.81424 0.72033 0.74312 0.92145 0.88704 0.92859 0.20080 0.16656 0.18373 1.17441 0.81404 0.73647 0.64401 0.71226 0.97139 0.91705 0.00042 0.29517 0.09509 1.17436 0.81408 0.73565 0.63639 0.88140 0.98217 0.75414 0.06216 0.24906 0.05753 1.17434 0.81411 0.73578 0.63630 0.92065 0.79763 0.90505 0.08184 0.09399 0.17474 1.17423 0.81427 0.73145 0.72022 0.98523 0.78655 0.91542 0.21933 0.08528 0.17047 1.17434 0.81416 0.74273 0.62887 0.86957 0.81653 0.92810 0.07737 0.10172 0.20521 1.17434 0.81416 0.74183 0.63742 0.83602 1.00085 0.77774 0.06323 0.26609 0.05297 0.50529 0.24361 0.50583 0.21821 0.51240 0.21887 0.50551 0.22753 0.50828 0.21208 0.50480 0.19930 0.50686 0.21635 0.50436 0.20614 0.50478 0.22470 0.50511 0.22976 0.51021 0.24396 0.51537 0.26138 0.50363 0.22871 0.51320 0.25585 0.50956 0.22799 0.51063 0.23043 0.50846 0.22892 0.51557 0.24502 0.51073 0.21776 0.50439 0.23578 0.51183 0.22769 0.50365 0.22972 0.51014 0.24532 0.50557 0.20638 0.50598 0.21826 0.50290 0.22271 0.50190 0.21545 0.50277 0.21531 0.50539 0.22849 0.50366 0.21827 0.50559 0.21975 0.50224 0.21381 0.50084 0.20956 0.51343 0.25421 0.51306 0.25486 0.50127 0.21151 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 56 57 O N N 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 H H H H H H H -0.178168 -0.171084 -0.069168 0.364528 0.281539 -0.631396 0.460754 -0.403834 -0.636464 -0.643457 -0.736282 -0.758590 -0.633215 -0.718893 -0.740028 -0.360313 -0.346944 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0.41445 0.42599 0.44438 0.45378 0.48587 0.51351 0.52124 0.54001 0.55523 0.58222 0.59922 0.64507 0.66481 0.67301 0.67927 0.68964 0.69327 0.69874 0.70504 0.70596 0.71542 0.73250 0.74800 0.75573 0.76454 0.76926 0.77948 0.78812 0.80426 0.81340 0.82136 0.83201 0.84083 0.84778 0.85289 0.86260 0.87115 0.87707 0.88674 0.90225 0.92205 0.92463 0.92621 0.93613 0.94555 0.94912 0.95491 0.96825 0.97559 0.97891 0.99028 0.99494 1.00778 1.01913 1.02066 1.03279 1.04843 1.05508 1.06628 1.08066 1.10975 1.12138 1.14164 1.16374 1.20098 1.22844 1.25612 1.26263 1.34618 1.38703 1.49278 22.17183 22.22235 22.28920 22.31183 22.31895 22.33139 22.34626 22.36103 22.37321 22.38239 22.40601 22.41093 22.42205 22.42818 22.43826 22.45504 22.47455 22.53378 31.21881 31.25430 41.30071 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.98120 -14.36606 -14.34358 -10.20368 -10.20268 -10.20107 -10.18740 -10.18622 -10.18026 -10.16852 -10.16772 -10.15981 -10.15900 -10.15867 -10.15622 -10.14414 -10.14164 -10.11437 -10.11207 -10.11165 -10.10926 -1.17560 -1.14665 -1.13359 -1.00274 -0.97776 -0.95902 -0.95009 -0.92209 -0.91921 -0.89563 -0.86754 -0.85840 -0.85372 -0.84326 -0.83923 -0.83800 -0.80865 -0.76650 -0.75667 -0.75004 -0.72230 -0.71105 -0.70076 -0.69460 -0.68664 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-0.87809 0.58666 -0.07224 0.52580 -0.19896 -0.63996 -0.63100 -0.50870 -0.30637 0.20034 -0.82915 0.91599 0.36074 0.40623 -0.08555 0.12829 -0.18338 0.35743 -0.68717 0.09125 -0.05569 0.21479 -0.16510 0.32124 -0.07323 -0.11798 -0.00978 0.04236 -0.04309 -0.06571 -0.02537 0.00406 0.05591 0.00771 0.01535 -0.01715 0.08238 0.04167 -0.05972 -0.01872 0.00223 -0.00107 -0.00288 -0.00419 0.01074 -0.01183 -0.01338 -0.00096 0.02684 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13245 0.85928 0.95592 0.90160 1.29064 1.13454 0.97198 0.44356 0.33492 0.16570 1.15960 0.83070 0.82876 0.85013 0.97942 0.97686 0.97893 0.19571 0.23383 0.15444 1.15951 0.83079 0.82925 0.79308 0.98326 0.98910 0.99727 0.19460 0.14741 0.17305 1.17458 0.81384 0.73886 0.49981 0.79495 0.79415 0.88727 0.00138 -0.01468 -0.02131 1.17456 0.81378 0.73967 0.51992 0.87031 0.71041 0.90890 0.04671 -0.03600 -0.01016 1.17423 0.81404 0.71695 0.72932 0.87807 0.88895 0.92351 0.12550 0.13181 0.22172 1.17441 0.81395 0.74494 0.41612 0.87494 0.90179 0.78708 -0.11416 -0.20670 0.16298 1.17439 0.81388 0.74390 0.58541 0.87752 0.94459 0.77962 0.08188 0.15892 0.24785 1.17426 0.81415 0.73440 0.73547 0.97931 0.98577 0.71476 0.21197 0.22847 0.04422 1.17426 0.81417 0.73599 0.72865 0.75697 0.97968 0.94407 0.07449 0.21221 0.18200 1.17420 0.81424 0.72059 0.73373 0.93361 0.94827 0.84519 0.24115 0.22288 0.10078 1.17419 0.81426 0.71990 0.74719 0.93693 0.85082 0.94220 0.20784 0.12174 0.21907 1.17422 0.81409 0.71547 0.75754 0.85656 0.95091 0.88152 0.10842 0.22688 0.13488 1.17420 0.81425 0.72154 0.74859 0.94354 0.93489 0.84813 0.20444 0.21856 0.11185 1.17422 0.81423 0.72198 0.74444 0.91681 0.88756 0.91426 0.19812 0.16907 0.16820 1.17443 0.81404 0.73818 0.64200 0.70758 0.97254 0.91796 -0.00663 0.28614 0.11223 1.17439 0.81404 0.74039 0.63227 0.88545 0.97728 0.74845 0.06162 0.23090 0.06435 1.17438 0.81407 0.74027 0.63122 0.92602 0.83069 0.85987 0.08236 0.12736 0.14314 1.17427 0.81423 0.73697 0.71783 0.98455 0.74290 0.95282 0.20492 0.05881 0.18756 1.17436 0.81416 0.74174 0.63767 0.87034 0.84077 0.89528 0.07723 0.12325 0.16865 1.17435 0.81415 0.74115 0.64290 0.83501 0.98600 0.78560 0.06276 0.23567 0.06526 0.50904 0.25232 0.50893 0.21247 0.51126 0.22855 0.51061 0.22048 0.51128 0.21294 0.50960 0.19896 0.51109 0.21194 0.50873 0.21025 0.50850 0.22750 0.50603 0.23880 0.50962 0.24688 0.51243 0.24865 0.50453 0.24145 0.51104 0.25365 0.50856 0.22958 0.51106 0.24150 0.51253 0.22157 0.51466 0.21507 0.50894 0.23335 0.50542 0.23914 0.51108 0.23141 0.50486 0.23293 0.50828 0.24894 0.51081 0.20597 0.51303 0.21815 0.50766 0.22233 0.50921 0.21499 0.50963 0.21279 0.50973 0.22899 0.50710 0.22270 0.50853 0.21808 0.50740 0.21544 0.50612 0.20305 0.51050 0.26435 0.51022 0.26198 0.50657 0.20606 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 56 57 O N N 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 H H H H H H H -0.190592 -0.188377 -0.097325 0.331158 0.261894 -0.604112 0.444652 -0.407974 -0.622771 -0.602493 -0.734651 -0.734131 -0.620472 -0.719978 -0.708879 -0.358476 -0.329156 -0.329374 -0.574868 -0.343460 -0.342847 0.238645 0.278595 0.260196 0.268908 0.275783 0.291449 0.276971 0.281019 0.263996 0.255175 0.243497 0.238925 0.254017 0.235308 0.261865 0.247441 0.265903 0.270274 0.257710 0.255445 0.257509 0.262213 0.242778 0.283212 0.268818 0.270012 0.275797 0.277581 0.261283 0.270207 0.273390 0.277164 0.290827 0.225155 0.227797 0.287366 2.00000 -6.12282596e-01 7.83738324e-01 2.79237549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5563 1.9921 0.7098 2.6256 3.6807 -103.1040 -107.5772 14.9332 1.5442 -1.5086 72.6808 -34.1038 -38.5771 14.9332 1.5442 -1.5086 -42.2434 9.6619 0.7462 -25.3761 64.9986 8.0883 28.4931 -6.2957 2.1351 -9.9915 -7344.9305 -1322.8333 -877.1597 423.0258 -63.1419 73.8977 -20.4295 -75.9811 -23.0295 -1650.3756 -1416.5939 -371.5762 -62.1052 13.7996 -0.0895 0 -890.4336751 4.926E-9 1.468E-5 54.0364261,-25.3553327,-28.6810934,11.1024989,1.1480672,-1.1216295 C01 [X(C18H36N2O1)] -0.5064086 0.7940078 0.2904991 @ 0.000014201 -0.000018363 0.000004202 -0.000045355 -0.000033163 0.000017096 0.000022938 -0.000011484 -0.000016905 0.000061547 -0.000018474 0.000001529 0.000040311 0.000074300 -0.000018972 -0.000021058 -0.000012503 0.000000139 0.000009738 0.000019168 -0.000001022 -0.000013278 -0.000013157 -0.000002733 0.000001309 0.000009013 -0.000011250 0.000011900 0.000006691 -0.000005302 -0.000002217 -0.000033057 -0.000032151 -0.000012711 0.000015569 0.000017712 0.000025714 0.000006825 0.000024109 -0.000016242 -0.000034784 -0.000012905 -0.000012582 -0.000030010 0.000020951 -0.000046037 -0.000008831 -0.000000412 -0.000004168 -0.000005819 -0.000006642 -0.000000053 -0.000018432 0.000007106 -0.000011034 0.000018360 0.000015520 0.000002262 -0.000001503 -0.000028127 -0.000001905 -0.000001745 -0.000014219 0.000000814 0.000007911 -0.000003446 -0.000009088 -0.000008472 -0.000011264 0.000000478 -0.000001172 0.000004564 0.000009330 -0.000018981 -0.000004984 0.000006885 -0.000005924 0.000002695 0.000004233 0.000004391 -0.000005795 -0.000001309 0.000004282 0.000000774 0.000009751 -0.000018654 -0.000001136 0.000002476 -0.000003454 0.000005645 -0.000020473 0.000001105 -0.000000300 0.000005997 0.000012987 -0.000007818 0.000000638 0.000023880 0.000001388 0.000006272 0.000008402 -0.000000418 -0.000012400 -0.000003637 0.000001523 -0.000017757 0.000014755 -0.000012363 -0.000002237 0.000002647 -0.000007346 0.000003447 -0.000002310 0.000002137 0.000008041 0.000016313 0.000017759 -0.000002752 0.000014963 0.000002482 -0.000001637 0.000014377 0.000008914 0.000000810 -0.000001664 0.000011665 0.000004734 0.000001134 0.000011093 -0.000002758 -0.000004513 -0.000000974 0.000013647 0.000001633 0.000003711 -0.000001338 0.000002597 0.000000766 -0.000001620 0.000004280 0.000006390 0.000012612 0.000008827 0.000003873 -0.000006161 0.000006069 -0.000006542 0.000004984 -0.000000106 -0.000004582 0.000001285 -0.000007127 0.000007795 -0.000007032 -0.000006054 0.000002264 -0.000005194 -0.000007630 0.000002791 -0.000005666 0.000012870 0.000001319 0.000001892 0.000009108 0.000002940 0.000002773 0.000005155 0.000006751 -0.000006956 0.000003409 -0.000000002 260.2053999999998 AuxInfo=1/0/N:14,15,11,12,9,10,19,13,16,17,18,20,21,8,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:14.3,16.3,19.4,20.4/rA:57ON4N4CCCC3C3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s2;s2;s4;s4;s7;s5;s5;s3s13;s3;s3;s3;s1s17;s1s18;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000209675 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H36N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 2 1 AuxInfo=1/0/N:14,15,11,12,9,10,19,13,16,17,18,20,21,8,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:14.3,16.3,19.4,20.4/rA:57ON4N4CCCC3C3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s2;s2;s4;s4;s7;s5;s5;s3s13;s3;s3;s3;s1s17;s1s18;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4356.inp" -scrdir="/scratch/" chk=000209675-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 000209675 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 16 14 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 0.000070 0.061582 0.022917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.7145065038 282 648 282 82 82 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 57 57 57 1.00e+00 60 F C18H36N2O(2+) 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 0 0 260.2053999999998 AuxInfo=1/0/N:14,15,11,12,9,10,19,13,16,17,18,20,21,8,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:14.3,16.3,19.4,20.4/rA:57ON4N4CCCC3C3CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s2;s2;s4;s4;s7;s5;s5;s3s13;s3;s3;s3;s1s17;s1s18;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6578941 0.1251081 0.1190846 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= 19701 NPrTT= 96690 LenC2= 17122 LenP2D= 52975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.18D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -890.003037421769 -890.096337631747 -0.093300209978 -890.400279881332 -0.303942249584 -890.422705133446 -0.022425252114 -890.432661006709 -0.009955873263 -890.433142045558 -0.000481038850 -890.433202873309 -0.000060827751 -890.433211394017 -0.000008520708 -890.433587289796 -0.000375895779 -890.433588210245 -0.000000920449 -890.433588176776 0.000000033469 -890.433588340335 -0.000000163559 -890.433588353300 -0.000000012965 -890.433588354265 -0.000000000965 -890.433588354524 -0.000000000259 -890.433588354583 -0.000000000059 -890.433588355 16 8.856900234356e+02 -5.805562161394e+03 2.139724043100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738208. IVT= 261100 IEndB= 261100 NGot= 939524096 MDV= 143118341 LenX= 143118341 LenY= 143038376 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= 39903 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807493491. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.08D+02 6.19D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.80D+01 1.41D+00. 171 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 6.04D-02 1.62D-02. 171 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 7.52D-06 1.67D-04. 65 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.35D-10 1.22D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.31D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 752 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.023 10.002 191.960 -0.654 -3.865 173.537 338.357 29.036 338.076 -5.899 -12.939 300.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7082.900S 2017-11-12T00:26:59.000+01:00 -18.98120 -14.36606 -14.34357 -10.20366 -10.20268 -10.20107 -10.18740 -10.18622 -10.18025 -10.16852 -10.16773 -10.15981 -10.15899 -10.15865 -10.15621 -10.14413 -10.14163 -10.11437 -10.11206 -10.11166 -10.10925 -1.17560 -1.14665 -1.13358 -1.00273 -0.97776 -0.95901 -0.95009 -0.92209 -0.91921 -0.89563 -0.86753 -0.85839 -0.85371 -0.84326 -0.83924 -0.83800 -0.80865 -0.76650 -0.75667 -0.75003 -0.72230 -0.71104 -0.70076 -0.69460 -0.68664 -0.67476 -0.66823 -0.66251 -0.65898 -0.64669 -0.64577 -0.63540 -0.62570 -0.61822 -0.60872 -0.60707 -0.60010 -0.59838 -0.59564 -0.59372 -0.59103 -0.59080 -0.58747 -0.58118 -0.57870 -0.57058 -0.57026 -0.56647 -0.56300 -0.55660 -0.55200 -0.54970 -0.54703 -0.54468 -0.53468 -0.53119 -0.51807 -0.51622 -0.47952 -0.45505 -0.42783 -0.26476 -0.22146 -0.21007 -0.18143 -0.17452 -0.17210 -0.16826 -0.16320 -0.16218 -0.15809 -0.15534 -0.14889 -0.14563 -0.13659 -0.13087 -0.12775 -0.12203 -0.11882 -0.11771 -0.11254 -0.10873 -0.10588 -0.10409 -0.09722 -0.09052 -0.09003 -0.08714 -0.08310 -0.07818 -0.07660 -0.07516 -0.07320 -0.06651 -0.06438 -0.05673 -0.05577 -0.05430 -0.05284 -0.04717 -0.04453 -0.03756 -0.03115 -0.02823 -0.02742 -0.01991 -0.01629 -0.01335 -0.00922 -0.00559 -0.00385 0.00290 0.01064 0.01684 0.02028 0.02561 0.03185 0.03581 0.04411 0.05199 0.05894 0.06186 0.06830 0.07205 0.07479 0.07801 0.08067 0.09352 0.09580 0.09779 0.10158 0.10953 0.10959 0.11226 0.11784 0.12038 0.12729 0.13433 0.14080 0.14685 0.15303 0.15629 0.16031 0.16581 0.17369 0.17933 0.18738 0.19098 0.19483 0.20577 0.21343 0.21804 0.22713 0.22799 0.23207 0.23537 0.24429 0.25035 0.26128 0.27528 0.28294 0.29023 0.30401 0.32769 0.33358 0.35229 0.36092 0.37798 0.39893 0.41446 0.42600 0.44441 0.45379 0.48590 0.51353 0.52124 0.54002 0.55525 0.58223 0.59926 0.64509 0.66481 0.67302 0.67927 0.68965 0.69328 0.69875 0.70504 0.70596 0.71543 0.73250 0.74801 0.75573 0.76455 0.76926 0.77948 0.78813 0.80426 0.81341 0.82136 0.83202 0.84083 0.84778 0.85290 0.86261 0.87116 0.87707 0.88674 0.90225 0.92206 0.92464 0.92622 0.93613 0.94555 0.94912 0.95491 0.96825 0.97560 0.97891 0.99028 0.99494 1.00778 1.01913 1.02066 1.03280 1.04844 1.05509 1.06628 1.08066 1.10976 1.12139 1.14165 1.16374 1.20099 1.22845 1.25611 1.26264 1.34618 1.38705 1.49278 22.17184 22.22235 22.28921 22.31183 22.31896 22.33139 22.34626 22.36104 22.37321 22.38240 22.40601 22.41093 22.42205 22.42818 22.43827 22.45505 22.47456 22.53379 31.21881 31.25431 41.30071 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 56 57 O N N 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 H H H H H H H -0.190629 -0.188155 -0.097272 0.330902 0.261988 -0.604072 0.444619 -0.407730 -0.622795 -0.602653 -0.734570 -0.734137 -0.620491 -0.719972 -0.708803 -0.358366 -0.329338 -0.329514 -0.574739 -0.343390 -0.342678 0.238620 0.278562 0.260095 0.268901 0.275774 0.291427 0.277011 0.281037 0.264004 0.255174 0.243502 0.238905 0.254026 0.235327 0.261899 0.247415 0.265894 0.270246 0.257670 0.255416 0.257494 0.262194 0.242740 0.283168 0.268800 0.270028 0.275831 0.277621 0.261296 0.270168 0.273362 0.277113 0.290833 0.225143 0.227754 0.287344 2.00000 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 O N N C C C C C C C C C C C C C C C C C C -0.190629 -0.188155 -0.097272 0.330902 0.261988 -0.086889 0.444619 -0.147635 0.213308 0.219399 0.003010 0.017115 -0.107183 0.063360 0.053624 0.193601 0.216522 0.209403 0.245905 0.172586 0.172419 2.00000 -5.09657090e-01 -8.07509814e-01 -2.43535652e-01 2.38023277e+02 1.00024568e+01 1.91960310e+02 -6.54363887e-01 -3.86475737e+00 1.73537353e+02 -14.7409 -8.3932 -0.0006 0.0003 0.0004 3.2393 9.0069 25.5235 42.7384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9166 25.2581 42.6590 82.5110 107.0081 129.4595 136.7717 154.8922 168.7372 194.8458 200.2456 209.9605 236.9594 249.8349 259.1440 272.3660 285.6048 294.3985 300.2424 313.6015 317.5786 329.2615 336.1772 342.5990 364.6147 366.8546 373.9452 393.2349 404.2367 413.4968 425.6571 431.3099 450.2982 468.3693 477.4656 479.4131 499.4492 508.9093 514.8288 523.6446 558.9378 612.5201 654.4861 662.1113 694.9113 774.1149 789.8580 807.7932 829.8933 850.2920 857.8765 868.5098 877.7737 881.7684 888.1603 911.6778 927.2826 933.7125 939.3413 949.7633 965.7270 987.5782 989.5917 997.2850 1003.6161 1009.9455 1018.1549 1038.0395 1042.1262 1046.0920 1079.6940 1087.7374 1104.1566 1112.2337 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