Gaussian 09 GINC-KIMIK2022 CBGUSER 000282252 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.26249999999976 0 1 AuxInfo=1/0/N:23,14,21,22,12,11,19,20,10,9,15,16,17,18,13,7,8,6,5,2,3,4,1/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,20.1,21.1/rA:48SO1O1ONCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s6;s7;s9;s10;s8;s11s12;s5;s5;s4s15;s4s16;s13;s13;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s15;s15;s18;s18;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12436.inp" -scrdir="/scratch/" chk=000282252.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 000282252 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 2 3 7 8 17 18 6 15 16 7 8 9 10 24 13 25 11 26 27 12 28 29 14 30 31 14 32 33 19 20 34 35 17 38 39 18 36 37 42 43 40 41 21 44 22 45 23 46 23 47 48 1.4461 1.4474 1.7819 1.7823 1.4412 1.4416 1.4923 1.5011 1.5008 1.5723 1.6014 1.539 1.52 1.1165 1.4862 1.1188 1.5345 1.1107 1.11 1.5355 1.1117 1.1114 1.5328 1.1105 1.1075 1.533 1.1079 1.1078 1.4097 1.4025 1.1084 1.1074 1.537 1.1129 1.1124 1.5372 1.1148 1.113 1.1044 1.1041 1.1047 1.1043 1.3952 1.0888 1.3983 1.0972 1.3989 1.0891 1.397 1.09 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 17 6 6 15 5 5 5 7 7 8 1 1 1 6 6 10 1 1 1 6 6 13 6 6 6 11 11 26 7 7 7 12 12 28 9 9 9 14 14 30 10 10 10 14 14 32 8 8 19 11 11 11 12 12 34 5 5 5 17 17 38 5 5 5 18 18 36 4 4 4 15 15 42 4 4 4 16 16 40 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 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 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 20 20 20 21 21 21 22 22 22 23 23 23 3 7 8 7 8 8 18 15 16 16 7 8 9 8 9 9 6 10 24 10 24 24 6 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 19 20 20 12 34 35 34 35 35 17 38 39 38 39 39 18 36 37 36 37 37 15 42 43 42 43 43 16 40 41 40 41 41 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 118.8058 113.1509 115.7085 111.1266 110.0598 82.3597 112.0736 113.1447 115.3327 109.0112 111.6986 113.3578 109.8643 95.3637 113.9659 112.0129 91.6124 113.3002 114.0696 118.7386 110.8757 107.7931 90.642 120.9405 109.7144 117.001 109.9624 107.5756 113.9284 109.2991 109.3098 109.3416 109.8393 104.7155 113.1855 108.6412 110.9376 108.9539 109.7467 105.0288 113.2814 110.0045 108.9214 109.4783 109.0563 105.8219 112.7938 109.1396 110.0639 109.1171 109.6361 105.8478 117.8809 123.1736 118.9435 112.8007 109.0467 110.0727 109.1152 109.9699 105.571 108.5524 112.4242 109.3334 109.848 109.5882 107.0635 108.6143 109.2556 112.9516 109.2254 109.7639 106.9713 110.4459 109.0758 102.5015 111.7946 112.1978 110.4125 110.6963 102.4476 109.0015 112.0074 111.7985 110.4771 120.5337 119.9388 119.5269 120.2363 121.1423 118.6117 120.2003 119.8696 119.9297 120.5743 119.4284 119.997 119.5115 120.2039 120.2839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 18 18 18 17 17 17 15 15 15 16 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 6 6 6 24 24 24 1 1 6 6 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 8 8 20 20 8 8 19 19 5 5 5 38 38 38 39 39 39 5 5 5 36 36 36 37 37 37 13 13 44 44 13 13 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 18 18 18 6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 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 23 23 23 23 23 23 23 23 6 10 24 6 10 24 6 10 24 6 13 25 6 13 25 6 13 25 15 42 43 16 40 41 7 8 9 7 8 9 17 38 39 17 38 39 18 36 37 18 36 37 1 10 24 1 10 24 1 10 24 1 13 25 1 13 25 1 13 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 19 20 19 20 19 20 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 21 44 21 44 22 45 22 45 4 42 43 4 42 43 4 42 43 4 40 41 4 40 41 4 40 41 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 113.6724 -8.7284 -132.5614 -109.6901 127.909 4.076 -1.077 -123.4779 112.6891 -111.0087 11.4083 137.4792 110.822 -126.7609 -0.6901 1.0571 123.4742 -110.455 58.5143 -64.7283 178.2275 -58.2577 -177.836 65.1048 -174.3066 -67.9608 58.2057 -47.8429 58.5029 -175.3306 -170.2579 68.0113 -50.7517 59.9913 -61.7395 179.4975 171.8247 52.7658 -66.1617 -59.6348 -178.6938 62.3787 118.9647 -123.2131 2.3871 1.1933 119.0156 -115.3842 -115.7891 2.0332 127.6334 -117.619 116.7339 -6.3352 -1.1926 -126.8398 110.0912 117.3633 -8.2839 -131.3529 56.1407 -66.4953 179.4326 -70.0733 167.2907 53.2187 -176.9343 60.4297 -53.6424 172.7355 -66.107 48.8589 67.0056 -171.837 -56.8711 -60.0654 61.0921 176.0579 161.7145 -18.8179 -89.616 89.8516 34.6704 -145.8621 88.1356 -34.7501 -150.3145 -149.2517 87.8626 -27.7018 -34.868 -157.7537 86.6819 -87.7031 150.8389 35.0858 151.3161 29.8582 -85.895 36.8232 -84.6347 159.6121 -65.8465 172.7588 57.3865 57.3296 -64.0651 -179.4374 172.6793 51.2846 -64.0878 67.0333 -171.6108 -56.2568 -171.4959 -50.14 65.214 -55.9942 65.3617 -179.2843 179.458 -0.8313 -0.0328 179.678 -179.5341 1.6104 -0.0719 -178.9274 -58.8528 62.7962 -172.5332 64.4407 -173.9103 -49.2398 -178.1994 -56.5504 68.1201 58.2326 171.8871 -63.4998 177.3105 -69.035 55.5781 -65.7027 47.9518 172.5649 -0.0002 179.7967 -179.7121 0.0848 0.2113 -179.5839 179.0955 -0.6998 0.1372 179.849 -179.6595 0.0522 -0.243 -179.9545 179.5511 -0.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 18528 NPrTT= 92363 LenC2= 16846 LenP2D= 53020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00367 0.00509 0.00566 0.00598 0.00714 0.00784 0.01045 0.01228 0.01440 0.01675 0.01888 0.02017 0.02064 0.02087 0.02109 0.02117 0.02121 0.02123 0.02129 0.02155 0.02667 0.02976 0.03002 0.03140 0.03373 0.03707 0.03876 0.04307 0.04404 0.04496 0.04557 0.04600 0.04751 0.04860 0.04919 0.05083 0.05205 0.05491 0.05642 0.05737 0.05794 0.06241 0.06347 0.06423 0.06494 0.06680 0.07251 0.07674 0.08015 0.08409 0.08528 0.08563 0.08637 0.08698 0.08724 0.08780 0.08984 0.09140 0.09290 0.09846 0.10869 0.11146 0.11523 0.11610 0.12037 0.12318 0.12458 0.13032 0.13269 0.13365 0.14478 0.15946 0.15979 0.15997 0.16001 0.16008 0.16076 0.16331 0.16718 0.18422 0.20410 0.21870 0.22009 0.22131 0.22507 0.23237 0.23776 0.24307 0.25614 0.26605 0.27369 0.27506 0.27927 0.28398 0.28904 0.29124 0.29427 0.30288 0.31761 0.31867 0.31976 0.32139 0.32277 0.32342 0.32422 0.32471 0.32487 0.32558 0.32689 0.32734 0.32808 0.32833 0.32850 0.32905 0.32957 0.33180 0.33207 0.33228 0.33289 0.34020 0.34763 0.34827 0.34907 0.35041 0.35060 0.36137 0.38196 0.38332 0.40650 0.41386 0.41897 0.45188 0.45881 0.46128 0.49636 0.56940 0.97545 RFO step: Lambda=-7.02450681D-07. 1 2 3 0.00173735 0.00000154 0.00000000 0.00000099 0.00000063 0.00000063 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 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 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 3.09750 3.09879 3.75749 3.84093 2.77553 2.78057 2.83639 2.81398 2.82197 2.98134 3.05045 2.93089 2.88056 2.07993 2.81449 2.08467 2.93370 2.08790 2.08697 2.93859 2.09215 2.08982 2.92316 2.09182 2.09334 2.91983 2.09253 2.09504 2.69233 2.69177 2.09434 2.09751 2.91101 2.11249 2.08140 2.90556 2.08347 2.10997 2.10153 2.08381 2.08306 2.10016 2.66466 2.07380 2.66448 2.06837 2.67259 2.07007 2.67323 2.07012 2.07031 2.09769 1.94868 1.99428 1.96586 1.98192 1.33534 1.90829 2.02566 2.04353 1.88946 1.89659 1.94502 1.93395 1.78938 1.95310 1.94107 1.60220 1.93456 1.84739 2.13432 1.96570 1.93287 1.55598 2.03382 1.77721 2.18344 1.91258 1.93449 2.01209 1.89600 1.88962 1.92724 1.90326 1.82614 1.97451 1.86887 1.94324 1.90194 1.92231 1.84733 1.98966 1.91326 1.89255 1.91204 1.88582 1.86626 1.99255 1.88341 1.91265 1.89591 1.91566 1.85859 2.06188 2.15293 2.06823 2.00606 1.89772 1.90283 1.89445 1.89937 1.85779 1.91388 1.94704 1.92549 1.90692 1.88394 1.88525 1.91216 1.94690 1.95218 1.91056 1.87574 1.86427 1.95457 1.91525 1.84223 1.90267 1.93461 1.91375 1.93440 1.84166 1.91808 1.93443 1.91766 1.91639 2.11175 2.08227 2.08914 2.10058 2.09277 2.08823 2.09295 2.09288 2.09729 2.10428 2.08682 2.09198 2.08810 2.09697 2.09801 1.95360 -0.24061 -2.33738 -1.90815 2.18082 0.08405 0.01514 -2.17907 2.00734 -1.89872 0.36056 2.46742 1.88932 -2.13458 -0.02773 -0.01479 2.24450 -1.93183 0.98982 -1.12568 3.09664 -1.00518 -3.10029 1.11781 2.98331 -1.34081 0.83059 -1.03219 0.92688 3.09828 -2.91379 1.25444 -0.84105 1.03007 -1.08489 3.10281 2.89694 0.77864 -1.30822 -1.05625 3.10864 1.02178 2.04144 -2.21432 0.15640 -0.01899 2.00844 -1.90402 -2.10055 -0.07313 2.29759 -2.00725 2.13994 -0.22255 0.01857 -2.11743 1.80327 2.10853 -0.02746 -2.38994 0.96170 -1.21138 3.09821 -1.15810 2.95201 0.97842 3.13535 0.96227 -1.01132 3.07191 -1.11561 0.89599 1.21701 -2.97051 -0.95892 -1.16624 0.92942 2.94102 2.32779 -0.79564 -2.04763 1.11213 0.30682 -2.81660 1.53630 -0.61403 -2.64565 -2.59021 1.54265 -0.48898 -0.59291 -2.74323 1.50833 -1.42628 2.74750 0.73041 2.78024 0.67084 -1.34625 0.76096 -1.34844 2.91765 -1.10973 3.04638 1.02766 1.04125 -1.08582 -3.10454 3.06846 0.94138 -1.07734 1.07806 -3.07629 -1.06120 -3.10269 -0.97384 1.04124 -1.07701 1.05183 3.06692 3.12522 -0.00963 -0.03363 3.11469 -3.13752 0.06511 0.02230 -3.05826 -1.01811 1.10464 -3.07045 1.12087 -3.03957 -0.93148 -3.11634 -0.99359 1.11450 1.05823 3.09705 -1.06501 -3.08490 -1.04608 1.07505 -1.06638 0.97244 3.09357 0.02001 -3.13318 -3.12835 0.00165 0.00246 -3.12380 3.08318 -0.04309 0.00540 3.13102 -3.12457 0.00105 -0.01658 3.14100 3.10963 -0.01597 0.00020 0.00000 -0.00008 0.00029 0.00006 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00008 -0.00004 0.00012 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00008 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00007 0.00002 0.00008 0.00002 0.00005 0.00002 0.00003 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00009 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00007 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00006 0.00007 0.00000 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0.00000 -0.00002 0.00004 0.00024 0.00000 -0.00021 0.00002 0.00028 -0.00004 -0.00006 0.00001 0.00004 -0.00002 0.00001 0.00023 -0.00016 -0.00013 0.00009 0.00003 -0.00008 -0.00009 0.00007 -0.00003 -0.00024 0.00022 0.00004 0.00037 -0.00011 -0.00010 0.00006 -0.00020 -0.00005 -0.00008 -0.00006 -0.00009 0.00007 0.00015 0.00002 -0.00008 -0.00003 0.00000 0.00028 -0.00005 -0.00011 -0.00008 -0.00001 -0.00005 0.00004 0.00009 0.00002 -0.00011 0.00010 0.00012 -0.00002 -0.00008 0.00000 -0.00004 -0.00005 0.00009 -0.00002 -0.00009 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00089 0.00084 0.00109 -0.00027 -0.00032 -0.00007 0.00071 0.00066 0.00091 -0.00016 -0.00109 -0.00071 -0.00091 -0.00183 -0.00146 -0.00069 -0.00162 -0.00124 0.00020 0.00022 0.00023 -0.00017 -0.00015 -0.00027 -0.00105 -0.00065 -0.00077 -0.00104 -0.00064 -0.00076 -0.00031 -0.00030 -0.00023 -0.00002 -0.00001 0.00006 0.00000 -0.00027 -0.00011 0.00003 -0.00025 -0.00009 -0.00088 -0.00069 -0.00177 -0.00091 -0.00072 -0.00180 -0.00116 -0.00097 -0.00205 0.00108 0.00184 0.00102 0.00087 0.00163 0.00082 0.00116 0.00192 0.00111 -0.00052 -0.00040 -0.00039 0.00001 0.00014 0.00014 -0.00064 -0.00051 -0.00051 0.00171 0.00155 0.00172 0.00116 0.00100 0.00118 0.00208 0.00193 0.00210 0.00205 0.00091 0.00068 -0.00046 0.00167 0.00054 0.00012 -0.00020 -0.00004 -0.00003 -0.00035 -0.00020 0.00013 -0.00019 -0.00003 0.00038 0.00042 0.00048 0.00051 0.00054 0.00060 0.00055 0.00058 0.00064 0.00070 0.00045 0.00062 0.00088 0.00063 0.00081 0.00077 0.00052 0.00069 -0.00124 -0.00109 -0.00122 -0.00121 -0.00106 -0.00119 -0.00126 -0.00111 -0.00124 -0.00111 -0.00108 -0.00003 0.00000 0.00101 0.00129 -0.00012 0.00015 0.00009 0.00004 0.00014 0.00000 -0.00005 0.00005 0.00015 0.00010 0.00020 -0.00002 0.00003 -0.00004 0.00007 0.00012 0.00005 0.00006 0.00011 0.00004 0.00011 0.00006 0.00008 0.00002 0.00020 0.00013 -0.00008 -0.00015 -0.00004 -0.00003 0.00001 0.00003 -0.00011 -0.00013 -0.00005 -0.00006 3.09790 3.09898 3.75707 3.84401 2.77562 2.78042 2.83629 2.81404 2.82182 2.98070 3.05039 2.93107 2.88061 2.07995 2.81446 2.08467 2.93346 2.08784 2.08697 2.93872 2.09213 2.08975 2.92319 2.09187 2.09338 2.91987 2.09256 2.09504 2.69252 2.69169 2.09439 2.09750 2.91085 2.11249 2.08140 2.90566 2.08348 2.11005 2.10149 2.08381 2.08304 2.10016 2.66463 2.07381 2.66454 2.06844 2.67265 2.07007 2.67321 2.07012 2.07032 2.09713 1.94836 1.99453 1.96589 1.98295 1.33495 1.90838 2.02583 2.04309 1.88965 1.89618 1.94496 1.93396 1.78994 1.95310 1.94100 1.60276 1.93443 1.84799 2.13416 1.96563 1.93241 1.55522 2.03383 1.77737 2.18306 1.91327 1.93469 2.01185 1.89599 1.88960 1.92728 1.90349 1.82615 1.97430 1.86889 1.94352 1.90191 1.92226 1.84734 1.98970 1.91324 1.89256 1.91227 1.88567 1.86613 1.99264 1.88343 1.91257 1.89582 1.91573 1.85856 2.06164 2.15315 2.06827 2.00643 1.89761 1.90273 1.89451 1.89917 1.85774 1.91380 1.94698 1.92541 1.90698 1.88409 1.88527 1.91208 1.94687 1.95218 1.91084 1.87569 1.86416 1.95449 1.91524 1.84219 1.90271 1.93470 1.91377 1.93429 1.84177 1.91820 1.93441 1.91758 1.91639 2.11170 2.08222 2.08924 2.10056 2.09268 2.08833 2.09294 2.09290 2.09729 2.10429 2.08682 2.09198 2.08814 2.09699 2.09795 1.95450 -0.23977 -2.33629 -1.90842 2.18050 0.08398 0.01585 -2.17842 2.00825 -1.89889 0.35948 2.46671 1.88840 -2.13642 -0.02919 -0.01548 2.24288 -1.93307 0.99002 -1.12546 3.09687 -1.00535 -3.10044 1.11754 2.98226 -1.34146 0.82983 -1.03323 0.92624 3.09752 -2.91410 1.25414 -0.84128 1.03005 -1.08489 3.10287 2.89694 0.77837 -1.30833 -1.05623 3.10839 1.02169 2.04056 -2.21501 0.15463 -0.01990 2.00772 -1.90583 -2.10172 -0.07410 2.29554 -2.00617 2.14178 -0.22152 0.01944 -2.11579 1.80409 2.10970 -0.02554 -2.38884 0.96118 -1.21178 3.09782 -1.15808 2.95214 0.97856 3.13471 0.96175 -1.01183 3.07362 -1.11406 0.89771 1.21817 -2.96951 -0.95774 -1.16416 0.93135 2.94312 2.32984 -0.79473 -2.04695 1.11167 0.30850 -2.81606 1.53642 -0.61423 -2.64570 -2.59025 1.54230 -0.48917 -0.59278 -2.74342 1.50829 -1.42590 2.74792 0.73089 2.78075 0.67138 -1.34564 0.76151 -1.34786 2.91830 -1.10903 3.04683 1.02829 1.04213 -1.08519 -3.10373 3.06922 0.94190 -1.07664 1.07681 -3.07737 -1.06242 -3.10390 -0.97490 1.04005 -1.07828 1.05073 3.06568 3.12411 -0.01071 -0.03366 3.11470 -3.13650 0.06640 0.02218 -3.05811 -1.01802 1.10468 -3.07031 1.12087 -3.03962 -0.93142 -3.11619 -0.99349 1.11470 1.05820 3.09707 -1.06505 -3.08483 -1.04596 1.07510 -1.06632 0.97255 3.09361 0.02012 -3.13313 -3.12827 0.00167 0.00266 -3.12367 3.08309 -0.04324 0.00536 3.13099 -3.12455 0.00107 -0.01670 3.14087 3.10959 -0.01603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000031 0.008649 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.208549e-06 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 2 3 7 8 17 18 6 15 16 7 8 9 10 24 13 25 11 26 27 12 28 29 14 30 31 14 32 33 19 20 34 35 17 38 39 18 36 37 42 43 40 41 21 44 22 45 23 46 23 47 48 1.6391 1.6398 1.9884 2.0325 1.4687 1.4714 1.501 1.4891 1.4933 1.5777 1.6142 1.551 1.5243 1.1007 1.4894 1.1032 1.5524 1.1049 1.1044 1.555 1.1071 1.1059 1.5469 1.1069 1.1077 1.5451 1.1073 1.1087 1.4247 1.4244 1.1083 1.11 1.5404 1.1179 1.1014 1.5376 1.1025 1.1166 1.1121 1.1027 1.1023 1.1114 1.4101 1.0974 1.41 1.0945 1.4143 1.0954 1.4146 1.0955 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 7 17 6 6 15 5 5 5 7 7 8 1 1 1 6 6 10 1 1 1 6 6 13 6 6 6 11 11 26 7 7 7 12 12 28 9 9 9 14 14 30 10 10 10 14 14 32 8 8 19 11 11 11 12 12 34 5 5 5 17 17 38 5 5 5 18 18 36 4 4 4 15 15 42 4 4 4 16 16 40 13 13 21 13 13 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 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 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 20 20 20 21 21 21 22 22 22 23 23 23 3 7 8 7 8 8 18 15 16 16 7 8 9 8 9 9 6 10 24 10 24 24 6 13 25 13 25 25 11 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 19 20 20 12 34 35 34 35 35 17 38 39 38 39 39 18 36 37 36 37 37 15 42 43 42 43 43 16 40 41 40 41 41 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 120.1889 111.6509 114.2636 112.6353 113.5555 76.5095 109.3368 116.0619 117.0857 108.2581 108.6669 111.4415 110.8074 102.5241 111.9043 111.2151 91.7995 110.8419 105.8478 122.2876 112.6265 110.7452 89.1508 116.5291 101.8266 125.1018 109.5826 110.8383 115.284 108.6326 108.2674 110.4229 109.0485 104.6302 113.1308 107.0784 111.3393 108.9733 110.1405 105.8441 113.9991 109.6216 108.4351 109.5516 108.0497 106.9288 114.1649 107.9112 109.5866 108.6275 109.7593 106.4896 118.137 123.354 118.5011 114.9387 108.7312 109.0239 108.5441 108.8257 106.4438 109.6575 111.5571 110.3227 109.2582 107.9419 108.0167 109.5587 111.5494 111.8517 109.4672 107.4721 106.8148 111.9887 109.7359 105.5523 109.0149 110.845 109.6501 110.8331 105.5194 109.8977 110.8347 109.8739 109.8011 120.9941 119.3056 119.6992 120.3542 119.9072 119.6468 119.9173 119.9132 120.1661 120.5666 119.566 119.8616 119.6394 120.1473 120.207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 18 18 18 17 17 17 15 15 15 16 16 16 6 6 6 16 16 16 6 6 6 15 15 15 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 6 6 6 24 24 24 1 1 6 6 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 8 8 20 20 8 8 19 19 5 5 5 38 38 38 39 39 39 5 5 5 36 36 36 37 37 37 13 13 44 44 13 13 45 45 19 19 46 46 20 20 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 18 18 18 6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 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 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 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 23 23 23 23 23 23 23 6 10 24 6 10 24 6 10 24 6 13 25 6 13 25 6 13 25 15 42 43 16 40 41 7 8 9 7 8 9 17 38 39 17 38 39 18 36 37 18 36 37 1 10 24 1 10 24 1 10 24 1 13 25 1 13 25 1 13 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 19 20 19 20 19 20 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 21 44 21 44 22 45 22 45 4 42 43 4 42 43 4 42 43 4 40 41 4 40 41 4 40 41 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 111.9333 -13.7858 -133.9222 -109.3291 124.9518 4.8154 0.8673 -124.8518 115.0118 -108.7888 20.6588 141.3727 108.2499 -122.3025 -1.5886 -0.8473 128.6003 -110.6858 56.7127 -64.4968 177.4245 -57.5925 -177.6336 64.0458 170.931 -76.8227 47.5895 -59.1401 53.1062 177.5185 -166.9477 71.8741 -48.1885 59.0188 -62.1594 177.778 165.9823 44.613 -74.9552 -60.5189 178.1118 58.5436 116.9658 -126.8712 8.9611 -1.0878 115.0751 -109.0926 -120.3529 -4.19 131.6424 -115.0072 122.6093 -12.7511 1.0638 -121.3197 103.32 120.8101 -1.5734 -136.9338 55.1014 -69.407 177.5145 -66.354 169.1376 56.0591 179.6424 55.134 -57.9445 176.0076 -63.9198 51.3363 69.7295 -170.1979 -54.9418 -66.8205 53.2521 168.5081 133.3725 -45.5868 -117.3205 63.7203 17.5797 -161.3795 88.0233 -35.181 -151.5848 -148.4083 88.3873 -28.0164 -33.971 -157.1754 86.4209 -81.7199 157.4202 41.8495 159.2962 38.4363 -77.1344 43.5999 -77.26 167.1693 -63.5829 174.5445 58.8807 59.6595 -62.213 -177.8769 175.8096 53.937 -61.7268 61.768 -176.2582 -60.8022 -177.771 -55.7972 59.6588 -61.7082 60.2656 175.7216 179.0621 -0.5519 -1.9271 178.4589 -179.7666 3.7305 1.2778 -175.2252 -58.3332 63.2914 -175.924 64.221 -174.1544 -53.3698 -178.553 -56.9284 63.8563 60.6319 177.4477 -61.0204 -176.752 -59.9362 61.5957 -61.099 55.7168 177.2487 1.1462 -179.5182 -179.2413 0.0943 0.1411 -178.9807 176.6531 -2.4686 0.3094 179.394 -179.0245 0.0601 -0.9502 179.9658 178.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.26249999999976 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7.958914 7.312965 8.863661 3.456657 8.408439 6.000812 6.915471 7.259629 8.042342 2.174601 3.926573 1.095435 3.440325 2.181091 7.838235 4.663409 5.136543 5.855108 8.708182 7.499417 7.738680 7.371643 9.773213 9.282330 9.339689 8.247548 7.458941 6.212775 5.110958 5.970757 8.552342 8.841818 8.114434 7.251009 2.500067 5.019525 0.000000 5.390391 4.616913 6.787749 9.339806 6.843774 5.529048 6.077397 4.732132 4.999796 6.087022 6.240633 7.023740 3.448378 6.592632 7.059676 7.728596 8.592887 9.145841 3.912348 2.170792 3.438110 1.095458 2.178143 7.142633 5.562203 4.793150 4.165120 6.706614 5.149147 7.144182 6.342418 7.551282 7.876441 7.556841 5.924831 7.853848 7.534181 6.772552 6.701154 9.867120 9.549331 9.008925 8.972116 5.009567 2.492258 4.346197 0.000000 6.635555 6.294493 7.753778 9.417187 7.490439 6.510073 7.460809 5.432890 6.119785 7.879876 7.468960 8.789593 3.944769 8.237456 7.290713 8.236678 8.727931 9.534291 3.438573 3.444838 2.180992 2.181938 1.095560 8.420913 5.885401 5.507753 5.647390 8.592319 7.118736 8.199837 7.430766 9.504369 9.473018 9.171861 7.752692 8.601448 7.760529 6.671964 6.998719 10.174853 10.152850 9.377361 8.845445 4.343352 4.342496 2.514954 2.511298 0.000000 0.2794795 0.1980053 0.1739799 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 92363 LenC2= 16684 LenP2D= 52090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.00D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1377.10139116986 -1377.15315303148 -0.051761861616 -1377.59806983576 -0.444916804276 -1377.56632925502 0.031740580737 -1377.73558621142 -0.169256956402 -1377.74807130932 -0.012485097896 -1377.75036448926 -0.002293179939 -1377.75065787858 -0.000293389321 -1377.75068592752 -0.000028048940 -1377.75068832780 -0.000002400284 -1377.75024415630 0.000444171497 -1377.75024603708 -0.000001880774 -1377.75024563378 0.000000403303 -1377.75024633957 -0.000000705791 -1377.75024636057 -0.000000021005 -1377.75024636188 -0.000000001306 -1377.75024636245 -0.000000000570 -1377.75024636239 0.000000000061 -1377.75024636244 -0.000000000058 -1377.75024636 19 1.373863128313e+03 -7.939181082372e+03 2.831639727638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63135420e-01 3.32638195e-01 -2.13321322e+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 16 8 8 8 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 0.040067649 0.059690583 -0.077168577 -0.104836114 -0.161409879 -0.014554155 0.042658079 0.064439061 0.179564517 -0.000636580 0.018545428 0.006678355 -0.005352510 0.003572763 0.005675444 0.005222409 0.006022216 -0.004444059 0.056753281 -0.003860547 -0.039076614 -0.018809480 0.054974349 -0.033876184 -0.006244783 0.001072723 -0.002699123 -0.003428797 -0.012826562 0.002505341 0.004314834 0.003683371 -0.008067739 0.006249093 -0.005628383 -0.001769700 -0.002502374 0.001321481 0.004592322 0.006636734 -0.000743363 -0.006747386 0.007113722 -0.006041092 -0.010469808 0.009006960 -0.008099184 -0.001263569 -0.007930391 0.006476879 -0.002609953 -0.000841965 0.000823547 0.010696667 0.001501961 0.002655332 0.002190468 -0.000277832 -0.016143582 0.000331290 -0.003046539 0.009637165 -0.004172833 -0.004823882 -0.007338670 -0.002121114 -0.008982343 -0.000110024 -0.005247770 -0.012909965 -0.005347986 0.001196988 0.003198085 -0.011279732 0.000742176 0.000304550 -0.004237468 0.003507693 0.001496736 0.002892114 -0.000058126 -0.001091808 0.003123093 0.000281773 0.002683296 0.000666191 0.001946042 -0.002459942 -0.001062548 0.000391742 -0.000910389 -0.001107007 -0.000612834 -0.001133646 -0.000217462 0.000123236 0.000682515 0.000421556 -0.000250826 0.000931520 0.000714759 0.000395420 -0.001589312 -0.000778507 0.000987189 -0.001933985 0.010081767 -0.001381004 -0.000207331 0.002025083 -0.000466412 0.001444380 0.001663901 0.003187309 0.003423897 0.003231820 0.005274314 0.002111669 -0.007221478 0.001627050 0.002979593 -0.005911474 -0.000103256 0.000124648 -0.004131534 -0.005316781 -0.001872944 -0.003662346 -0.006229565 0.001726333 0.004307620 0.001713270 -0.000398463 0.003890461 -0.000123406 -0.001528782 0.004170500 -0.001494699 -0.002142626 -0.003249957 -0.000569434 -0.004739161 0.000305018 -0.002713681 0.179564517 0.026221207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.84387117264 -1377.84394854681 -0.000077374176 -1377.84392970881 0.000018838008 -1377.84394956610 -0.000019857294 -1377.84395467636 -0.000005110256 -1377.84395365721 0.000001019152 -1377.84395447178 -0.000000814578 -1377.84395594915 -0.000001477371 -1377.84395648672 -0.000000537571 -1377.84395650306 -0.000000016330 -1377.84395650500 -0.000000001945 -1377.84395650517 -0.000000000171 -1377.84395650515 0.000000000018 -1377.84395651 13 1.371856904621e+03 -7.786405298240e+03 2.756984118040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.257791 -18.767764 -18.755736 -18.753344 -14.018480 -9.980915 -9.954392 -9.953761 -9.950587 -9.948478 -9.937537 -9.935441 -9.934676 -9.922904 -9.920634 -9.919905 -9.917956 -9.917635 -9.917146 -9.912959 -9.909743 -9.904455 -9.903786 -7.851203 -5.871733 -5.869733 -5.866700 -0.946525 -0.943138 -0.865496 -0.861026 -0.796425 -0.776279 -0.738648 -0.719937 -0.708177 -0.701897 -0.688350 -0.654697 -0.645163 -0.621467 -0.597564 -0.584545 -0.570921 -0.558659 -0.539113 -0.529018 -0.520094 -0.496460 -0.479085 -0.469439 -0.449246 -0.447739 -0.433548 -0.432600 -0.425423 -0.420629 -0.416496 -0.409871 -0.402046 -0.393314 -0.391775 -0.388468 -0.383325 -0.378613 -0.375412 -0.369922 -0.364009 -0.360934 -0.349922 -0.336868 -0.334321 -0.330301 -0.324487 -0.321000 -0.314643 -0.312848 -0.302372 -0.295587 -0.290996 -0.286331 -0.267620 -0.250627 -0.240546 -0.231854 -0.230019 -0.225415 -0.219217 -0.212393 -0.186380 -0.096581 -0.053197 -0.050218 -0.040518 -0.002951 0.000563 0.042524 0.060645 0.065617 0.069614 0.077665 0.080261 0.081101 0.090844 0.095799 0.097881 0.103548 0.111000 0.115709 0.118478 0.122147 0.124453 0.128454 0.132409 0.133554 0.137843 0.140480 0.149878 0.153368 0.158386 0.161460 0.164243 0.167450 0.172765 0.179330 0.182440 0.188117 0.189345 0.192832 0.193877 0.196436 0.205182 0.210380 0.216787 0.229649 0.232813 0.235651 0.238656 0.250876 0.260660 0.267733 0.272706 0.279241 0.282588 0.291923 0.298676 0.302520 0.303345 0.310109 0.317262 0.320406 0.322924 0.333805 0.338576 0.341699 0.347102 0.349104 0.356991 0.360401 0.365135 0.367752 0.375303 0.379671 0.384666 0.389862 0.395079 0.397422 0.406465 0.408031 0.412211 0.420970 0.433565 0.434650 0.439575 0.448423 0.452442 0.458518 0.467226 0.473111 0.485848 0.498829 0.504869 0.519637 0.532660 0.541201 0.545629 0.558302 0.588878 0.595966 0.600610 0.603049 0.609019 0.623766 0.630582 0.645107 0.650878 0.665627 0.678602 0.689590 0.703197 0.725655 0.731809 0.764517 0.772602 0.789892 0.813702 0.827348 0.829706 0.850952 0.863841 0.865860 0.884444 0.894041 0.897660 0.902333 0.909941 0.926447 0.935363 0.953213 0.959758 0.966716 0.979262 0.985798 0.991302 1.016678 1.022251 1.031955 1.039066 1.055063 1.070739 1.080344 1.101845 1.109004 1.114811 1.122663 1.126558 1.130945 1.138571 1.147657 1.170270 1.177312 1.189305 1.190452 1.220019 1.233304 1.253172 1.262579 1.267341 1.278063 1.330598 1.337854 1.393762 1.415576 1.432927 1.481465 1.508619 1.530771 1.541455 1.587155 1.625201 1.712188 5.121813 5.147370 5.218951 7.395302 22.330117 22.446584 22.488650 22.529097 22.542376 22.555255 22.563315 22.585480 22.604909 22.623182 22.648085 22.656863 22.673403 22.679571 22.688389 22.695066 22.720658 22.767814 31.569667 41.439145 41.477098 41.517606 191.630449 121.097568 29.118112 29.118921 29.119452 22.048530 15.960442 15.954252 15.954723 15.958278 15.958127 15.956823 15.954563 15.956528 15.954476 15.955872 15.955778 15.955325 15.956848 15.954114 15.956041 15.958245 15.958368 15.957639 18.403815 17.465138 17.470468 17.476614 2.568920 2.395809 1.788739 2.834087 1.519020 1.525561 1.446305 1.438620 1.520237 1.540657 1.610146 1.770637 1.648699 1.549444 1.738789 1.505731 1.966491 1.538101 1.545024 1.356716 1.321877 1.263879 1.231979 1.146959 1.234223 1.202822 1.239205 1.208416 1.335755 1.442147 1.583565 1.269747 1.332217 1.337547 1.435710 1.333601 1.304575 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74110 1.22727 0.97890 1.00481 1.13757 0.60999 1.79825 1.79656 1.79571 0.20952 0.20911 0.20924 0.71129 0.69642 0.68300 0.49029 0.37607 0.37807 1.13286 0.85889 0.97999 1.01296 1.10450 0.92804 1.22432 0.44578 0.35673 0.50116 1.13288 0.85890 0.97966 1.01594 1.19484 1.16451 0.89284 0.50486 0.48209 0.32510 1.13242 0.85934 0.95042 0.90070 1.32929 1.09870 0.97421 0.46959 0.34468 0.17748 1.15939 0.83082 0.81893 0.83656 1.14025 0.92835 0.93676 0.35360 0.10211 0.07679 1.17450 0.81380 0.72796 0.49943 0.80744 0.80987 0.89086 -0.07538 -0.06468 -0.05920 1.17453 0.81371 0.72319 0.74530 0.84764 0.89131 0.80300 0.19595 0.12178 0.15977 1.17451 0.81363 0.71132 0.87876 0.89351 0.84911 0.80522 0.05036 0.28051 0.16358 1.17426 0.81409 0.71932 0.70444 0.89749 0.92690 0.84539 0.12879 0.23178 0.09305 1.17426 0.81417 0.72306 0.63736 0.90673 0.85995 0.90483 0.12810 0.11912 0.13099 1.17428 0.81421 0.72037 0.65075 0.87753 0.87902 0.90465 0.12165 0.10029 0.13680 1.17431 0.81424 0.72417 0.63566 0.87345 0.92502 0.85308 0.15821 0.13857 0.05908 1.17435 0.81392 0.75098 0.40847 0.87540 0.91801 0.80845 -0.13574 -0.30028 0.10568 1.17431 0.81424 0.72392 0.62875 0.91121 0.86722 0.87217 0.18053 0.11563 0.12505 1.17430 0.81415 0.73143 0.63254 0.90380 0.84071 0.89910 0.14381 0.07741 0.15329 1.17429 0.81414 0.73120 0.63069 0.91039 0.91970 0.81769 0.12545 0.14149 0.09339 1.17440 0.81413 0.74344 0.61865 0.91110 0.92256 0.75397 0.13557 0.16479 0.08613 1.17440 0.81411 0.74250 0.62845 0.90776 0.80557 0.87418 0.13448 0.10045 0.15331 1.17441 0.81398 0.75404 0.56419 0.89194 0.91702 0.79583 0.11332 0.18314 0.22457 1.17439 0.81395 0.75516 0.56225 0.90194 0.93148 0.77637 0.11073 0.16264 0.17617 1.17441 0.81413 0.75466 0.53067 0.89233 0.92552 0.78936 0.08034 0.09003 0.18057 1.17441 0.81411 0.75547 0.53330 0.89166 0.92728 0.78833 0.04829 0.10016 0.22119 1.17443 0.81415 0.75678 0.54217 0.90816 0.90403 0.78557 0.15851 -0.01889 0.21167 0.51079 0.19990 0.51017 0.21888 0.51525 0.24452 0.51510 0.26490 0.51060 0.25408 0.51019 0.26570 0.51138 0.26336 0.51446 0.29367 0.51357 0.28546 0.51331 0.28456 0.51438 0.28000 0.51373 0.28924 0.51472 0.24071 0.51148 0.28872 0.51053 0.28177 0.51694 0.24931 0.51489 0.26077 0.51182 0.29672 0.51157 0.29806 0.51527 0.26641 0.51576 0.25330 0.51177 0.22749 0.51550 0.25284 0.51547 0.25230 0.51534 0.25077 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 S O O O 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 0.946852 -0.545236 -0.551624 -0.236826 -0.183568 0.475404 -0.476180 -0.620510 -0.535502 -0.398577 -0.379553 -0.355784 0.580755 -0.413036 -0.370537 -0.358429 -0.324742 -0.335225 -0.432443 -0.365082 -0.232022 -0.254184 -0.236570 0.289309 0.270952 0.240230 0.220001 0.235323 0.224118 0.225263 0.191867 0.200975 0.202131 0.205627 0.197028 0.244570 0.199801 0.207701 0.233758 0.224340 0.191464 0.190371 0.218319 0.230945 0.260740 0.231665 0.232235 0.233889 0.00000 4.60925088e-01 4.23022038e-01 -2.52270079e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1716 1.0752 -6.4121 6.6063 -135.5721 -154.2237 -162.3812 -14.0859 7.3915 9.0558 15.1536 -3.4981 -11.6555 -14.0859 7.3915 9.0558 -78.4662 2.4963 -129.9205 -33.2307 0.8374 -41.7611 13.6275 47.1698 -57.1536 -21.6537 -4436.9793 -3447.0077 -2345.0296 -358.0090 125.9658 -512.8604 -4.5276 -46.0308 91.2899 -1360.2449 -1103.2209 -876.8629 29.7053 -2.1642 -71.5507 0 -1377.8439565 8.161E-9 5.759E-5 11.2663181,-2.600727,-8.665591,-10.472526,5.4954244,6.7327613 C01[X(C18H25N1O3S1)] 0.4609251 0.423022 -2.5227008 @ 0.000267916 -0.000023502 0.000110183 -0.000087080 -0.000178547 0.000047602 -0.000001149 -0.000002802 0.000012250 -0.000037256 0.000036685 0.000018561 0.000049740 0.000073392 -0.000098330 -0.000034730 -0.000083457 0.000041740 -0.000192356 0.000149706 0.000170438 -0.000003850 0.000312032 -0.000062651 0.000046077 -0.000011863 -0.000097484 0.000071102 -0.000024840 -0.000040789 -0.000037679 -0.000016986 0.000041837 -0.000026644 -0.000060895 -0.000012730 -0.000041583 -0.000049128 -0.000029346 0.000053918 0.000029865 0.000030278 0.000029491 0.000019116 -0.000068106 0.000077097 -0.000098989 0.000073646 -0.000005058 0.000008098 -0.000017169 0.000010371 0.000103464 -0.000005413 -0.000049072 0.000054363 -0.000047018 0.000038353 0.000020955 -0.000017387 0.000030334 0.000041956 -0.000002193 -0.000032745 -0.000053173 -0.000031067 -0.000031488 -0.000030102 -0.000023684 0.000014741 -0.000043940 -0.000052805 -0.000031472 -0.000039241 -0.000005344 0.000006137 -0.000032930 0.000032621 -0.000000316 0.000000552 0.000006127 -0.000003057 0.000019176 0.000031393 0.000017344 -0.000011292 0.000020592 -0.000008443 0.000023552 -0.000002245 0.000015174 -0.000005618 -0.000016077 -0.000005836 -0.000016153 0.000032126 0.000009279 0.000005747 0.000024034 0.000015903 -0.000001208 -0.000006606 -0.000002360 -0.000023705 0.000027841 -0.000065812 0.000022640 -0.000039352 -0.000040723 0.000032492 -0.000005676 0.000002437 -0.000004678 0.000000684 0.000007574 -0.000020132 0.000016315 0.000003377 -0.000018121 -0.000017418 -0.000000722 -0.000026671 0.000017136 -0.000019522 -0.000021647 -0.000031363 0.000000311 -0.000021561 -0.000023489 0.000009197 0.000014869 0.000008682 0.000019491 -0.000017438 0.000035571 -0.000015419 0.000007998 -0.000014546 -0.000000038 -0.000024652 -0.000003770 -0.000020955 -0.000013388 -0.000027596 310.26249999999976 AuxInfo=1/0/N:23,14,21,22,12,11,19,20,10,9,15,16,17,18,13,7,8,6,5,2,3,4,1/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,20.1,21.1/rA:48SO1O1ONCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s6;s7;s9;s10;s8;s11s12;s5;s5;s4s15;s4s16;s13;s13;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s15;s15;s18;s18;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282252 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.26249999999976 0 1 AuxInfo=1/0/N:23,14,21,22,12,11,19,20,10,9,15,16,17,18,13,7,8,6,5,2,3,4,1/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,20.1,21.1/rA:48SO1O1ONCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s6;s7;s9;s10;s8;s11s12;s5;s5;s4s15;s4s16;s13;s13;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s15;s15;s18;s18;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13305.inp" -scrdir="/scratch/" chk=000282252-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 000282252 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000096 0.069474 0.024843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657802e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.7203505941 288 664 288 90 90 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.26249999999976 AuxInfo=1/0/N:23,14,21,22,12,11,19,20,10,9,15,16,17,18,13,7,8,6,5,2,3,4,1/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,20.1,21.1/rA:48SO1O1ONCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s6;s7;s9;s10;s8;s11s12;s5;s5;s4s15;s4s16;s13;s13;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s15;s15;s18;s18;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639126 0.000000 1.639810 2.842342 0.000000 6.072077 7.627193 6.021870 0.000000 3.609898 4.988094 4.188757 2.920764 0.000000 2.576755 3.685916 3.671624 4.392743 1.500953 0.000000 1.988379 3.007551 3.025288 5.230619 2.501536 1.577657 0.000000 2.032534 3.091287 3.079631 4.996736 2.574870 1.614226 2.489825 0.000000 3.719323 4.336267 5.071319 5.218708 2.512413 1.550960 2.592322 2.612118 0.000000 2.904132 3.156903 4.097275 6.516839 3.759227 2.716945 1.524328 3.658314 2.975972 0.000000 4.844187 5.452297 6.092679 5.403729 3.038505 2.621513 3.212359 4.036000 1.552448 3.182555 0.000000 4.345181 4.693436 5.435831 6.554463 4.038838 3.371988 2.569831 4.709520 3.195919 1.555035 2.606857 0.000000 3.008920 3.412942 4.173635 6.073980 3.793114 2.754793 3.703968 1.489366 3.040634 4.532771 4.592931 5.573577 0.000000 5.059852 5.365649 6.346743 6.574720 4.101068 3.451865 3.338695 4.836946 2.599293 2.602433 1.546867 1.545111 5.422949 0.000000 4.806937 6.101231 5.408737 2.494882 1.489093 2.536565 3.879236 3.266035 2.932306 5.017123 3.389046 5.122549 4.076836 4.783212 0.000000 3.661726 5.258813 3.610033 2.477572 1.493320 2.554210 3.029329 3.050413 3.896680 4.476606 4.465516 4.951824 4.428672 5.348926 2.416766 0.000000 6.015481 7.422714 6.355730 1.468745 2.476620 3.852887 4.935387 4.680753 4.273305 6.051733 4.310986 5.915273 5.584152 5.627621 1.540439 2.850251 0.000000 5.150875 6.747204 4.931357 1.471415 2.476169 3.858227 4.291565 4.537825 4.969994 5.596542 5.176858 5.745169 5.849370 6.090061 2.864581 1.537558 2.398638 0.000000 4.176436 4.673428 5.023875 6.167034 4.453317 3.793462 4.939066 2.499870 4.058117 5.899316 5.560080 6.861323 1.424718 6.594529 4.330968 4.935329 5.732828 6.210925 0.000000 3.436414 3.158396 4.851748 7.304130 4.771288 3.466004 4.106166 2.565154 3.298342 4.468667 4.753159 5.524991 1.424422 5.292752 5.143040 5.571501 6.681171 7.014193 2.448584 0.000000 5.336609 5.513184 6.249614 7.413421 5.761284 5.029453 6.154770 3.808056 4.999574 6.938910 6.460167 7.877356 2.467219 7.460840 5.498669 6.329628 6.880704 7.568470 1.410077 2.831167 0.000000 4.772656 4.296086 6.103847 8.383482 6.010733 4.786835 5.507208 3.846051 4.408729 5.771958 5.786012 6.748362 2.459044 6.345065 6.160437 6.835219 7.691099 8.239657 2.817145 1.409981 2.445421 0.000000 5.585752 5.361087 6.718904 8.435908 6.433892 5.440372 6.395199 4.337419 5.147703 6.887898 6.559928 7.830544 2.849211 7.352905 6.314929 7.163866 7.781211 8.486941 2.444939 2.453121 1.414271 1.414610 0.000000 2.521980 3.748810 2.957153 4.819941 2.521512 2.244225 1.100652 3.176561 3.420603 2.173379 3.772055 2.884721 4.555732 3.875132 4.007159 2.611911 4.766997 3.666871 5.667097 5.122248 6.966985 6.529700 7.339251 0.000000 2.503445 3.810208 2.944770 4.411361 2.571744 2.239729 3.098460 1.103161 3.441593 4.471490 4.755068 5.474393 2.145720 5.672622 3.123270 2.561409 4.364417 3.996555 2.587077 3.450441 3.990507 4.591496 4.813692 3.467136 0.000000 4.349820 4.978852 5.642554 5.159386 2.823302 2.172832 3.530079 2.783882 1.104867 4.058653 2.197245 4.270009 2.837018 3.485963 2.683945 4.201981 4.091774 5.203112 3.521574 3.223641 4.335840 4.101865 4.585127 4.311054 3.473127 0.000000 3.587206 3.772453 5.130263 6.254863 3.451792 2.167698 2.776125 2.801044 1.104378 2.760050 2.179186 3.214688 2.894237 2.664922 3.977558 4.707654 5.363518 5.910864 4.089214 2.669415 4.856844 3.743905 4.716573 3.792913 3.825410 1.748362 0.000000 3.062975 3.135122 3.973456 7.152643 4.541011 3.595621 2.130851 4.333303 4.058588 1.107120 4.249621 2.182506 5.255019 3.512042 5.905474 4.981882 6.859505 6.069461 6.631590 5.158046 7.682124 6.451714 7.608241 2.427057 5.051111 5.126787 3.794827 0.000000 3.010228 2.768542 4.458867 7.179003 4.294856 2.988581 2.184810 3.633594 2.893066 1.105883 3.332623 2.196672 4.152962 2.746219 5.391202 5.146326 6.596502 6.383123 5.564499 3.768951 6.435338 4.965391 6.187324 3.092756 4.610851 3.883616 2.276174 1.765569 0.000000 5.069860 5.947888 6.081244 4.552122 2.560321 2.711834 3.296937 4.260512 2.188510 3.549415 1.106946 2.858900 5.064889 2.182701 2.888967 3.896499 3.494166 4.339807 5.929354 5.479595 6.959298 6.585396 7.250338 3.543392 4.762556 2.726394 3.066386 4.523495 3.990536 0.000000 5.783167 6.295762 7.082650 5.893753 3.824773 3.499088 4.275876 4.750531 2.173675 4.192167 1.107750 3.532033 5.050916 2.163737 3.782210 5.300960 4.623414 5.906378 5.859801 5.120143 6.584205 5.943137 6.621728 4.866203 5.461421 2.343404 2.679398 5.264145 4.176742 1.779479 0.000000 5.060166 5.153549 6.112728 7.591685 5.132470 4.427249 3.467668 5.667622 4.193048 2.168737 3.538026 1.107321 6.461824 2.169451 6.226012 5.971409 6.976110 6.725854 7.798378 6.248440 8.754981 7.411091 8.586905 3.719480 6.466635 5.255348 4.037628 2.359152 2.624406 3.842469 4.323296 0.000000 4.615650 5.269711 5.437914 5.927369 3.749531 3.493508 2.693101 4.952622 3.602503 2.191600 2.878312 1.108650 6.020859 2.185106 4.873246 4.491607 5.411682 5.047167 7.223880 6.204651 8.352183 7.490852 8.471726 2.585145 5.532974 4.626746 3.912944 2.632275 3.099701 2.686087 3.843893 1.775435 0.000000 6.105171 6.437472 7.313658 6.980827 4.812519 4.404939 4.294231 5.865032 3.535355 3.537519 2.173048 2.169069 6.467413 1.108277 5.366822 6.041649 5.979903 6.563276 7.581413 6.350974 8.426674 7.345992 8.322512 4.661598 6.641997 4.296234 3.700413 4.313559 3.766320 2.517224 2.440062 2.456380 2.503777 0.000000 5.226162 5.206678 6.668597 7.443805 4.819526 3.897265 3.798786 5.035616 2.833067 2.848378 2.178100 2.173981 5.351726 1.109954 5.446447 6.098741 6.454350 6.989006 6.558896 4.935184 7.259955 5.840759 6.946653 4.533849 5.996918 3.626418 2.473557 3.716998 2.552981 3.093738 2.496885 2.486961 3.093247 1.776714 0.000000 3.144739 4.747111 2.848899 3.423868 2.157555 2.748001 2.612200 3.203730 4.218580 4.025731 4.770195 4.656861 4.681332 5.360668 3.397402 1.102527 3.867167 2.170152 5.383428 5.691432 6.788449 7.032105 7.509969 1.936451 2.836979 4.742464 4.859514 4.310487 4.795256 4.276706 5.736703 5.575460 4.180155 6.088157 6.090551 0.000000 3.718216 5.311488 3.503199 2.711286 2.172073 2.976737 3.643632 2.879063 4.332060 5.158000 5.170964 5.826772 4.105861 6.155377 2.680837 1.116552 3.229427 2.154451 4.348879 5.399190 5.735094 6.563635 6.712082 3.403413 2.038208 4.435441 5.067847 5.652432 5.678927 4.725339 5.926672 6.854682 5.485823 6.925799 6.793718 1.781705 0.000000 4.842058 6.124219 5.356743 2.786653 2.165716 2.928575 4.365083 3.072175 3.425696 5.612132 4.223273 5.949553 3.664339 5.628186 1.117882 2.705711 2.181411 3.299935 3.586663 4.890665 4.733359 5.784632 5.722711 4.573092 2.699503 2.949153 4.332750 6.470201 5.866203 3.900445 4.553211 7.055452 5.793646 6.306396 6.162012 3.715167 2.485723 0.000000 5.217864 6.303974 6.080502 3.421896 2.137708 2.726566 4.139832 3.597933 2.488017 5.013034 2.761676 4.938268 4.133422 4.279267 1.101428 3.387977 2.152076 3.849402 4.437325 4.977648 5.430940 5.884591 6.082352 4.461052 3.740511 2.037071 3.537411 6.013981 5.246793 2.434633 2.890953 6.012570 4.831859 4.797738 4.856426 4.260916 3.710312 1.795675 0.000000 5.580187 7.211716 5.032255 2.061091 3.441021 4.711088 4.988405 5.166912 5.948512 6.333225 6.233812 6.593886 6.493181 7.078291 3.846402 2.187417 3.326382 1.102307 6.773067 7.712498 8.140407 8.935234 9.129736 4.255459 4.472312 6.184841 6.834519 6.668208 7.149212 5.414845 6.994280 7.525362 5.862739 7.565465 7.968721 2.519007 2.467617 4.085126 4.881095 0.000000 5.477643 7.001011 5.362097 2.124448 2.735134 4.065338 4.270102 5.058208 5.029049 5.366430 4.918328 5.258760 6.411769 5.660481 3.278375 2.181970 2.683636 1.111357 6.939171 7.442609 8.290776 8.716859 9.096205 3.529831 4.715153 5.410780 5.973925 5.803592 6.257280 3.968236 5.671065 6.166708 4.416093 5.988564 6.651946 2.520016 3.084736 3.989456 4.069219 1.811127 0.000000 6.333362 7.685287 6.746009 2.120627 2.743052 4.068323 4.946994 5.198975 4.322845 5.864528 3.966725 5.458524 6.169078 5.148027 2.173931 3.281135 1.112080 2.684725 6.504808 7.125747 7.650204 8.188215 8.423246 4.706115 5.048406 4.316534 5.420449 6.661652 6.491226 2.987273 4.267745 6.455960 4.850000 5.324270 6.073913 4.125177 3.943327 3.096185 2.455187 3.673319 2.488472 0.000000 6.902103 8.267834 7.268169 2.059528 3.440140 4.701423 5.919242 5.377954 4.932997 7.011979 4.977863 6.845703 6.076787 6.388219 2.190393 3.826405 1.102707 3.327601 6.004332 7.184957 7.013914 8.050772 7.976889 5.829696 5.024009 4.531915 6.009396 7.869867 7.471555 4.239229 5.076657 7.905099 6.395013 6.685711 7.153359 4.886938 3.998484 2.484956 2.524074 4.107898 3.675448 1.810367 0.000000 4.430812 5.235526 4.979533 5.463609 4.224212 3.925916 5.138676 2.687974 4.437078 6.302049 5.859244 7.214975 2.182816 7.011232 3.958006 4.469660 5.199437 5.613538 1.097408 3.443196 2.173927 3.914477 3.437907 5.686833 2.319797 3.880967 4.705015 7.014845 6.144194 6.031659 6.196362 8.215240 7.418909 7.955438 7.134007 5.031818 3.716106 3.034192 4.275315 6.081092 6.456489 6.091640 5.410511 0.000000 3.092423 2.487391 4.651054 7.581169 4.831962 3.375982 3.628927 2.805498 3.172156 3.679512 4.471918 4.794577 2.186705 4.701565 5.450813 5.662584 6.959516 7.120950 3.443527 1.094532 3.924334 2.170900 3.440187 4.696836 3.831245 3.437618 2.308369 4.295277 2.848736 5.268923 4.949697 5.399276 5.577397 5.777891 4.258617 5.614592 5.668757 5.398892 5.268584 7.837168 7.412634 7.260272 7.581644 4.352083 0.000000 6.259872 6.523444 7.020734 7.737398 6.443671 5.893227 7.091920 4.674022 5.897537 7.958914 7.312965 8.863661 3.456656 8.408438 6.000812 6.915471 7.259628 8.042342 2.174600 3.926573 1.095435 3.440325 2.181091 7.838235 4.663409 5.136543 5.855108 8.708182 7.499417 7.738680 7.371643 9.773214 9.282330 9.339689 8.247548 7.458940 6.212775 5.110958 5.970756 8.552342 8.841818 8.114433 7.251009 2.500066 5.019525 0.000000 5.390390 4.616913 6.787749 9.339806 6.843773 5.529047 6.077398 4.732132 4.999796 6.087022 6.240632 7.023739 3.448378 6.592632 7.059677 7.728596 8.592887 9.145842 3.912348 2.170792 3.438110 1.095457 2.178143 7.142633 5.562203 4.793150 4.165120 6.706614 5.149148 7.144182 6.342418 7.551282 7.876441 7.556840 5.924831 7.853847 7.534181 6.772552 6.701154 9.867120 9.549331 9.008925 8.972116 5.009567 2.492257 4.346197 0.000000 6.635555 6.294493 7.753778 9.417186 7.490439 6.510072 7.460809 5.432890 6.119785 7.879876 7.468959 8.789593 3.944769 8.237456 7.290713 8.236678 8.727931 9.534291 3.438573 3.444838 2.180992 2.181937 1.095560 8.420913 5.885401 5.507753 5.647389 8.592319 7.118736 8.199837 7.430766 9.504369 9.473017 9.171861 7.752693 8.601448 7.760529 6.671964 6.998718 10.174853 10.152850 9.377361 8.845445 4.343352 4.342496 2.514955 2.511298 0.000000 C18H25NO3S 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 0 310.26249999999976 AuxInfo=1/0/N:23,14,21,22,12,11,19,20,10,9,15,16,17,18,13,7,8,6,5,2,3,4,1/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:1.3,3.3,4.3,7.3,8.3,15.3,20.1,21.1/rA:48SO1O1ONCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s6;s7;s9;s10;s8;s11s12;s5;s5;s4s15;s4s16;s13;s13;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s15;s15;s18;s18;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2794795 0.1980054 0.1739799 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= 18528 NPrTT= 92363 LenC2= 16684 LenP2D= 52090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.00D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1377.15983341162 -1377.34915229081 -0.189318879188 -1377.16403036203 0.185121928777 -1376.61650467311 0.547525688922 -1376.61664146141 -0.000136788301 -1369.44353874287 7.173102718542 -1376.76370415949 -7.320165416623 -1375.73962425555 1.024079903947 -1377.78589700777 -2.046272752224 -1377.74641289495 0.039484112825 -1377.73651446922 0.009898425721 -1377.84123275437 -0.104718285143 -1377.84339137418 -0.002158619809 -1377.84388427401 -0.000492899838 -1377.84391032428 -0.000026050269 -1377.84391378606 -0.000003461775 -1377.84391410535 -0.000000319288 -1377.84391414713 -0.000000041781 -1377.84391415023 -0.000000003103 -1377.84391415129 -0.000000001062 -1377.84391415151 -0.000000000220 -1377.84391415140 0.000000000111 -1377.84391415 22 1.371857080740e+03 -7.786405824224e+03 2.756984478738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049218. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.78D+02 7.10D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.27D+02 3.10D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 7.47D-01 1.81D-01. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.88D-04 2.12D-03. 85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 5.04D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.41D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.47D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.53D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.605 -14.564 234.540 -20.944 6.148 206.650 482.536 4.263 465.407 -70.370 19.561 427.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7100S 2018-04-25T04:12:21.000+02:00 -88.25779 -18.76777 -18.75573 -18.75334 -14.01848 -9.98091 -9.95440 -9.95376 -9.95058 -9.94847 -9.93753 -9.93544 -9.93467 -9.92290 -9.92063 -9.91989 -9.91795 -9.91763 -9.91714 -9.91295 -9.90976 -9.90446 -9.90378 -7.85120 -5.87173 -5.86973 -5.86670 -0.94652 -0.94314 -0.86549 -0.86103 -0.79642 -0.77627 -0.73865 -0.71993 -0.70818 -0.70189 -0.68835 -0.65469 -0.64516 -0.62146 -0.59756 -0.58454 -0.57092 -0.55866 -0.53911 -0.52902 -0.52009 -0.49645 -0.47908 -0.46943 -0.44925 -0.44774 -0.43355 -0.43260 -0.42542 -0.42063 -0.41649 -0.40987 -0.40205 -0.39331 -0.39177 -0.38847 -0.38332 -0.37861 -0.37541 -0.36992 -0.36400 -0.36093 -0.34992 -0.33686 -0.33432 -0.33030 -0.32449 -0.32100 -0.31464 -0.31285 -0.30237 -0.29558 -0.29099 -0.28633 -0.26762 -0.25063 -0.24054 -0.23185 -0.23002 -0.22542 -0.21922 -0.21239 -0.18638 -0.09658 -0.05320 -0.05022 -0.04052 -0.00295 0.00056 0.04253 0.06064 0.06561 0.06962 0.07766 0.08026 0.08110 0.09086 0.09580 0.09788 0.10355 0.11099 0.11571 0.11848 0.12215 0.12445 0.12845 0.13241 0.13355 0.13785 0.14049 0.14988 0.15336 0.15839 0.16146 0.16424 0.16745 0.17277 0.17934 0.18244 0.18812 0.18934 0.19283 0.19388 0.19644 0.20518 0.21039 0.21679 0.22965 0.23281 0.23566 0.23865 0.25088 0.26069 0.26774 0.27273 0.27925 0.28261 0.29191 0.29867 0.30252 0.30336 0.31010 0.31728 0.32038 0.32292 0.33383 0.33856 0.34171 0.34710 0.34910 0.35699 0.36040 0.36513 0.36776 0.37530 0.37970 0.38467 0.38984 0.39510 0.39741 0.40649 0.40803 0.41222 0.42096 0.43355 0.43463 0.43958 0.44844 0.45243 0.45852 0.46723 0.47311 0.48587 0.49883 0.50488 0.51966 0.53263 0.54121 0.54564 0.55830 0.58889 0.59596 0.60059 0.60306 0.60903 0.62378 0.63057 0.64510 0.65089 0.66563 0.67859 0.68960 0.70321 0.72565 0.73179 0.76450 0.77262 0.78990 0.81373 0.82732 0.82972 0.85094 0.86383 0.86585 0.88444 0.89404 0.89766 0.90233 0.90995 0.92646 0.93537 0.95322 0.95977 0.96674 0.97926 0.98577 0.99131 1.01668 1.02224 1.03195 1.03906 1.05507 1.07075 1.08035 1.10184 1.10901 1.11481 1.12266 1.12656 1.13094 1.13857 1.14766 1.17026 1.17732 1.18931 1.19044 1.22003 1.23330 1.25319 1.26259 1.26735 1.27806 1.33059 1.33785 1.39377 1.41557 1.43294 1.48147 1.50862 1.53076 1.54143 1.58717 1.62521 1.71219 5.12181 5.14737 5.21895 7.39530 22.33012 22.44659 22.48865 22.52910 22.54238 22.55526 22.56331 22.58548 22.60491 22.62318 22.64809 22.65687 22.67340 22.67957 22.68839 22.69507 22.72066 22.76782 31.56966 41.43915 41.47710 41.51760 191.63045 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 S O O O 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 0.946898 -0.545249 -0.551608 -0.236872 -0.183587 0.475443 -0.476099 -0.620806 -0.535531 -0.398927 -0.379477 -0.355718 0.581148 -0.413255 -0.370333 -0.358398 -0.324724 -0.335151 -0.432533 -0.365167 -0.232043 -0.254291 -0.236559 0.289363 0.270971 0.240234 0.220029 0.235365 0.224219 0.225275 0.191860 0.200979 0.202182 0.205661 0.197095 0.244571 0.199722 0.207625 0.233741 0.224338 0.191410 0.190351 0.218325 0.230987 0.260717 0.231668 0.232270 0.233880 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 S O O O N C C C C C C C C C C C C C C C C C C 0.946898 -0.545249 -0.551608 -0.236872 -0.183587 0.475443 -0.186736 -0.349835 -0.075268 0.060657 0.037658 0.047443 0.581148 -0.010498 0.071033 0.085895 0.083952 0.080597 -0.201546 -0.104449 -0.000375 -0.022021 -0.002679 0.00000 -5.07105550e-01 -3.27956561e-01 -2.52794245e+00 2.62605474e+02 -1.45642509e+01 2.34539943e+02 -2.09435930e+01 6.14768825e+00 2.06650211e+02 -11.6071 -9.3910 -5.2912 -0.0012 0.0012 0.0015 11.4107 36.8777 48.3324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0799 36.8106 48.2291 65.4835 76.8159 95.8038 121.2414 121.8608 135.3879 172.1942 180.4686 201.7960 204.9273 216.3096 223.3871 239.6522 278.4994 287.5290 312.2778 333.7242 344.0224 367.8712 379.0369 391.3718 404.6960 419.9452 429.0179 452.1127 460.3733 492.4342 502.6667 560.9098 580.4368 591.4849 610.6799 616.9123 665.6981 693.7539 698.4878 755.1744 771.4241 795.4812 802.6118 807.7286 826.2387 839.5734 847.6948 856.5719 857.1775 882.8148 897.2719 905.0300 913.5825 927.5763 948.8627 968.5983 973.4325 989.1699 996.4464 998.3060 1011.8588 1021.9593 1029.5866 1037.3464 1049.2883 1053.8860 1069.5481 1077.2548 1083.6226 1092.0128 1097.6702 1108.3057 1124.7313 1135.6416 1167.6429 1172.7895 1177.0308 1192.7180 1198.9508 1199.7364 1226.4445 1231.9745 1251.7341 1267.8589 1272.9466 1280.2805 1288.8161 1298.4117 1316.4966 1330.8430 1335.5818 1339.8309 1344.2819 1346.9583 1350.5888 1355.3100 1361.9922 1368.7524 1374.8295 1384.2596 1440.9652 1442.7801 1448.2223 1452.6797 1459.1529 1462.6475 1464.4056 1466.1987 1471.4721 1480.9376 1495.1005 1581.8531 1606.1458 2879.4188 2892.6207 2950.4793 2959.0961 2964.3230 2976.0997 2982.2888 2995.7996 3010.7966 3024.3363 3034.9583 3044.5941 3049.9893 3050.4107 3060.0402 3066.3324 3079.8340 3082.2134 3084.2534 3086.7995 3117.6087 3131.8350 3144.0682 3155.8459 3168.5040 5.4555 4.1437 3.7956 3.7138 4.2337 5.6493 6.6241 4.3837 3.7836 5.1473 4.4140 4.7885 6.7299 3.0595 2.7419 4.2518 2.6162 2.5107 2.9514 2.8397 2.9562 5.1848 4.4357 2.9766 2.8328 2.4022 3.4554 4.4050 2.7813 2.3125 2.1485 3.4127 3.0018 4.5650 4.0634 5.4376 2.5319 3.7396 1.6758 2.4450 2.3299 2.5561 4.6623 6.2477 2.1270 1.6840 1.2901 1.9340 2.1427 2.5953 4.3928 2.5169 2.3264 1.7830 2.8711 2.1838 1.4468 4.3409 2.0025 1.4502 1.3946 2.2029 2.1438 2.0846 2.0241 1.8636 1.5396 2.8196 2.6730 1.5848 2.5605 2.1938 2.2101 3.3674 2.3548 1.3178 1.2074 1.1028 1.1257 1.1244 2.0269 1.3666 1.5261 1.2688 1.2276 1.3390 1.5248 1.2946 1.3372 1.3024 1.3402 1.3107 1.3600 1.2597 1.3977 1.4207 1.4344 1.3949 1.2655 4.3425 2.1385 1.0888 1.0802 1.0973 1.0871 1.0955 1.0904 1.0926 1.0882 2.1688 1.0855 5.6218 5.8700 1.0711 1.0700 1.0670 1.0668 1.0615 1.0627 1.0617 1.0621 1.0655 1.0950 1.1006 1.1006 1.0990 1.0861 1.0974 1.0898 1.0954 1.0881 1.0878 1.0970 1.0879 1.0866 1.0917 1.0957 1.1013 0.0003 0.0033 0.0052 0.0094 0.0147 0.0305 0.0574 0.0384 0.0409 0.0899 0.0847 0.1149 0.1665 0.0843 0.0806 0.1439 0.1196 0.1223 0.1696 0.1863 0.2061 0.4134 0.3755 0.2686 0.2734 0.2496 0.3747 0.5305 0.3473 0.3304 0.3199 0.6326 0.5959 0.9410 0.8928 1.2193 0.6611 1.0604 0.4817 0.8215 0.8169 0.9530 1.7695 2.4016 0.8555 0.6994 0.5462 0.8361 0.9276 1.1917 2.0837 1.2146 1.1440 0.9039 1.5230 1.2071 0.8078 2.5025 1.1714 0.8515 0.8413 1.3556 1.3390 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