Gaussian 09 GINC-KIMIK2125 CBGUSER 000041058 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 406.23729999999966 0 1 AuxInfo=1/0/N:16,31,30,29,24,26,14,12,19,28,15,17,27,22,13,20,10,11,25,21,18,23,9,6,2,8,7,3,5,4,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.4,24.1,25.1/rA:54OO1OOOO1OON4CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s1s10;s9;s10;s12;s13s14;s9;s11;s3s13;s15;s17;s4s18;s5s19s21;s1s6s20;s17;s7s20;s24;s8s25s26;s4s5;s3;s7;s8;s10;s11;s12;s12;s14;s14;s16;s16;s16;s19;s24;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10195.inp" -scrdir="/scratch/" chk=000041058.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041058 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 19 19 20 20 21 24 24 25 26 26 28 28 29 29 29 30 30 30 31 31 31 11 23 9 18 29 21 28 22 28 23 25 30 27 31 10 12 16 11 13 32 17 33 14 34 35 15 18 15 36 37 19 38 39 40 20 24 21 22 41 23 25 22 26 42 27 27 43 44 45 46 47 48 49 50 51 52 53 54 1.4531 1.3699 1.3827 1.3598 1.4274 1.3609 1.442 1.3608 1.4422 1.2148 1.3566 1.4288 1.3635 1.4257 1.537 1.5119 1.5031 1.5363 1.5213 1.0996 1.4796 1.0932 1.5236 1.0906 1.0972 1.4176 1.407 1.5069 1.0965 1.0975 1.4059 1.0932 1.0915 1.0944 1.3808 1.3839 1.3789 1.3789 1.0854 1.4541 1.3828 1.3728 1.3982 1.086 1.3952 1.4051 1.0849 1.096 1.0961 1.0955 1.0939 1.0936 1.094 1.0957 1.0934 1.0955 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 21 22 25 27 2 2 2 10 10 12 9 9 9 11 11 13 1 1 1 10 10 17 9 9 9 14 14 34 10 10 15 12 12 12 15 15 36 13 13 14 9 9 9 38 38 39 11 11 20 3 3 13 15 15 22 17 17 23 4 4 18 5 5 19 1 1 6 17 17 26 7 7 20 24 24 27 8 8 25 4 4 4 5 5 44 3 3 3 46 46 47 7 7 7 49 49 50 8 8 8 52 52 53 1 3 4 5 7 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 23 29 28 28 30 31 10 12 16 12 16 16 11 13 32 13 32 32 10 17 33 17 33 33 14 34 35 34 35 35 15 18 18 15 36 37 36 37 37 14 19 19 38 39 40 39 40 40 20 24 24 13 21 21 22 41 41 23 25 25 18 22 22 19 21 21 6 20 20 26 42 42 20 27 27 27 43 43 25 26 26 5 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 112.7812 117.1146 100.9834 100.9828 117.234 116.9833 109.3829 109.4942 106.6967 109.7174 111.8455 109.6406 114.3601 112.2556 102.3574 109.4224 109.467 108.6292 108.9929 102.3698 107.9059 114.127 113.5957 109.0951 111.9874 108.5333 106.1446 112.9633 109.6134 107.2694 120.9262 119.1908 119.8618 114.2724 108.6296 109.035 109.8771 107.5846 107.2093 121.3809 120.007 118.5053 107.7311 109.1563 107.3482 112.1571 110.379 109.92 109.6782 130.0269 120.2916 121.8473 119.7542 118.3963 118.3647 120.9727 120.6605 108.9599 122.7555 128.284 125.9374 112.3759 121.6867 125.9401 112.377 121.6818 126.6375 106.2083 127.1543 118.3644 121.1754 120.4322 121.6797 120.9395 117.3807 120.6829 115.5466 123.7691 120.3752 119.1005 120.5242 113.2806 108.6765 108.664 108.6874 108.6832 108.7641 111.9035 108.3173 109.9258 108.0932 110.347 108.1404 107.8963 111.9614 110.0402 108.2422 108.1264 110.4467 111.6496 111.6566 107.0778 112.4645 106.787 106.8086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 11 11 29 29 18 18 18 28 28 21 21 21 28 28 22 22 22 30 30 25 25 25 31 31 27 27 27 2 2 2 12 12 12 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 12 12 12 9 9 9 13 13 13 32 32 32 9 9 11 11 32 32 1 1 10 10 33 33 9 9 9 34 34 34 35 35 35 10 10 18 18 10 10 15 15 12 12 36 36 37 37 13 13 14 14 11 11 24 24 11 11 20 20 3 3 13 13 15 15 41 41 17 17 25 25 17 17 23 23 4 4 18 18 17 17 42 42 7 7 20 20 24 24 43 43 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 23 23 18 18 29 29 29 21 21 28 28 28 22 22 28 28 28 25 25 30 30 30 27 27 31 31 31 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 27 27 27 27 10 17 33 6 20 13 21 46 47 48 18 22 5 44 45 19 21 4 44 45 20 27 49 50 51 25 26 52 53 54 11 13 32 11 13 32 11 13 32 14 34 35 14 34 35 14 34 35 38 39 40 38 39 40 38 39 40 1 17 33 1 17 33 1 17 33 15 18 15 18 15 18 20 24 20 24 20 24 15 36 37 15 36 37 15 36 37 14 19 14 19 3 21 3 21 13 19 13 19 13 19 22 41 22 41 23 25 23 25 26 42 26 42 4 22 4 22 5 21 5 21 1 6 1 6 7 27 7 27 5 19 5 19 27 43 27 43 8 26 8 26 8 25 8 25 -121.4555 -0.2538 114.7591 179.9533 -0.0476 120.0136 -59.4437 -30.162 -149.2202 92.8197 179.9745 -0.0114 -0.1026 -121.0087 120.7894 -179.7861 -0.1742 0.1713 121.0713 -120.7099 -120.0091 59.9903 148.1493 29.1431 -94.0891 179.9943 0.0539 63.2845 -63.5815 179.8366 -165.713 68.8575 -47.4377 74.1621 -51.2674 -167.5626 -47.7323 -173.1618 70.5429 -58.2904 176.3211 61.2968 61.7667 -63.6218 -178.6461 -175.0305 59.581 -55.4433 69.2666 -168.7118 -49.6085 -50.3071 71.7144 -169.1822 -172.2456 -50.224 68.8793 -71.7044 174.5675 48.6379 55.2006 -58.5275 175.5428 174.1402 60.4121 -65.5176 24.0168 -157.6631 -104.0701 74.25 136.4727 -45.2072 0.4762 179.8025 118.0767 -62.597 -113.6666 65.6597 -42.7211 -165.7878 77.6872 80.1926 -42.8741 -159.3992 -160.252 76.6813 -39.8437 -5.3986 178.4144 176.2924 0.1055 2.3531 -178.1826 -179.3086 0.1558 14.3631 -169.3943 136.7518 -47.0056 -106.8499 69.3927 -0.4193 179.0461 -176.7151 2.7504 -0.5316 179.6996 -179.9341 0.2971 -179.5401 -1.4613 -0.2748 177.804 -0.6096 179.375 179.9145 -0.1009 -179.9371 0.4846 0.5957 -178.9826 0.3608 -179.6401 -179.887 0.1121 179.8543 -0.1452 0.1329 -179.8666 0.1281 179.7588 -179.8585 -0.2277 0.1193 179.7041 -177.9743 1.6104 0.0453 179.9849 -179.9552 -0.0156 179.966 0.0256 0.4167 -179.5237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 324 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 54 54 54 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= 27028 NPrTT= 139321 LenC2= 23463 LenP2D= 72314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.99D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00199 0.00261 0.00347 0.00395 0.00515 0.00673 0.00980 0.01056 0.01176 0.01314 0.01427 0.01452 0.01621 0.01713 0.01796 0.01995 0.02054 0.02106 0.02112 0.02169 0.02189 0.02201 0.02237 0.02256 0.02302 0.02344 0.02361 0.02428 0.02498 0.03017 0.03787 0.04354 0.04628 0.04735 0.04926 0.05095 0.05390 0.05533 0.05652 0.05965 0.06174 0.06295 0.06920 0.07529 0.07932 0.08052 0.08508 0.08735 0.09533 0.09957 0.10072 0.10147 0.10267 0.10593 0.10725 0.10761 0.10805 0.11583 0.11787 0.12933 0.14272 0.15450 0.15837 0.15871 0.15958 0.15980 0.15999 0.16003 0.16006 0.16020 0.16057 0.16140 0.16196 0.16304 0.16468 0.16921 0.18067 0.19173 0.20928 0.21539 0.22044 0.22518 0.23320 0.23694 0.24126 0.24205 0.24545 0.24581 0.24870 0.24915 0.24973 0.25033 0.25912 0.26479 0.27444 0.28458 0.29001 0.29769 0.30082 0.30910 0.32028 0.32339 0.32680 0.33739 0.33892 0.33962 0.34026 0.34037 0.34063 0.34096 0.34169 0.34192 0.34200 0.34221 0.34245 0.34280 0.34347 0.34393 0.34404 0.34490 0.34559 0.34788 0.34964 0.35113 0.35312 0.35355 0.35407 0.35756 0.36582 0.36792 0.37409 0.38111 0.38596 0.39910 0.40437 0.41416 0.41745 0.42619 0.43868 0.44119 0.45559 0.46474 0.46640 0.47067 0.48123 0.48577 0.49074 0.49257 0.49396 0.50319 0.53667 0.53715 0.54340 0.60169 0.96342 RFO step: Lambda=-1.11754365D-08. 1 2 0.00061179 0.00000055 0.00000051 0.00000006 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 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 2.80849 2.74302 2.70113 2.65518 2.79473 2.70469 2.81426 2.69092 2.79476 2.33831 2.62213 2.79608 2.65613 2.76898 2.93988 2.91427 2.87391 2.96453 2.87763 2.08639 2.86804 2.08946 2.88796 2.08373 2.08282 2.68187 2.70226 2.87352 2.08954 2.09106 2.68648 2.08020 2.08809 2.07712 2.67057 2.64364 2.65235 2.63094 2.06533 2.80797 2.67593 2.65804 2.67071 2.06756 2.71145 2.67860 2.06739 2.07799 2.09411 2.08991 2.08008 2.08358 2.07847 2.08985 2.08015 2.09233 2.09187 2.07822 1.92910 2.03677 1.80946 1.82233 2.09662 2.05554 1.88056 1.93282 1.87974 1.90087 1.95764 1.91227 1.96895 1.90225 1.81262 1.97491 1.88718 1.91029 1.93806 1.81751 1.85545 2.02027 1.90814 1.91619 1.89503 1.89936 1.84663 1.95246 1.93480 1.93181 2.12037 2.06138 2.10144 1.99463 1.89959 1.87509 1.93588 1.86451 1.89040 2.10559 2.11005 2.05942 1.88306 1.97703 1.83157 1.94118 1.90086 1.92564 1.90667 2.26425 2.11175 2.05743 2.17101 2.05460 2.04986 2.11441 2.11879 1.91443 2.12628 2.24232 2.24741 1.92487 2.10989 2.22431 1.92025 2.13706 2.10090 1.85416 2.32802 2.06459 2.12247 2.09595 2.05676 2.17967 2.04307 2.11902 2.07655 2.08753 2.02343 2.15772 2.10151 1.87248 1.90133 1.89701 1.90614 1.90555 1.97841 1.92412 1.82894 1.94098 1.92225 1.91714 1.92895 1.81673 1.92277 1.93950 1.91857 1.94220 1.92180 1.94394 1.94059 1.83242 1.91662 1.91435 1.91420 -2.11504 0.07076 2.09434 3.08502 -0.07022 2.47610 -0.68410 -1.02826 -3.09616 1.10257 -2.97358 0.21679 -0.34975 -2.41115 1.70865 2.97972 -0.22137 0.35292 2.41120 -1.69991 -2.40768 0.82894 2.98711 0.93097 -1.20385 3.09341 -0.01342 1.08949 -1.05432 -3.12305 -2.98735 1.08668 -0.94822 1.19827 -1.01089 -3.04579 -0.92147 -3.13063 1.11765 -0.89592 -3.02499 1.18178 1.16905 -0.96002 -3.03643 -2.96696 1.18715 -0.88926 1.20977 -2.91674 -0.81511 -0.85659 1.30009 -2.88147 -2.96978 -0.81311 1.28852 -1.39051 2.82565 0.65131 0.77931 -1.28772 2.82113 2.89825 0.83123 -1.34311 0.54264 -2.60279 -1.66310 1.47465 2.51421 -0.63122 -0.04428 3.06262 2.08818 -1.08810 -2.02484 1.08206 -0.80815 -2.98275 1.25715 1.28821 -0.88640 -2.92968 -2.82955 1.27903 -0.76425 -0.21338 3.06759 2.93214 -0.07007 0.07877 -3.04548 -3.06662 0.09231 0.34295 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-0.00025 -0.00023 -0.00012 -0.00003 -0.00008 0.00001 -0.00009 0.00000 -0.00005 0.00002 -0.00007 -0.00001 -0.00012 -0.00006 0.00002 0.00005 0.00005 0.00003 0.00005 0.00005 0.00000 0.00003 0.00003 0.00017 0.00013 0.00008 0.00003 -0.00014 -0.00011 -0.00005 -0.00002 -0.00012 -0.00007 -0.00014 -0.00010 -0.00016 -0.00011 -0.00003 -0.00001 -0.00007 -0.00005 0.00000 -0.00002 -0.00006 -0.00008 -0.00008 -0.00016 -0.00001 -0.00009 -0.00022 0.00003 -0.00025 0.00000 0.00018 0.00001 0.00016 -0.00001 0.00005 0.00008 0.00007 0.00009 0.00040 0.00014 0.00038 0.00013 0.00006 0.00021 -0.00014 0.00000 0.00002 0.00002 0.00010 0.00010 -0.00034 -0.00039 -0.00008 -0.00013 -0.00001 0.00005 0.00000 0.00006 2.80843 2.74302 2.70111 2.65522 2.79480 2.70472 2.81425 2.69097 2.79476 2.33830 2.62213 2.79611 2.65611 2.76899 2.93986 2.91426 2.87394 2.96459 2.87764 2.08639 2.86800 2.08946 2.88795 2.08373 2.08282 2.68188 2.70225 2.87352 2.08954 2.09105 2.68648 2.08020 2.08809 2.07712 2.67055 2.64366 2.65235 2.63092 2.06533 2.80799 2.67593 2.65801 2.67069 2.06756 2.71140 2.67862 2.06739 2.07799 2.09411 2.08990 2.08008 2.08357 2.07845 2.08986 2.08016 2.09232 2.09186 2.07822 1.92911 2.03677 1.80951 1.82235 2.09646 2.05558 1.88057 1.93284 1.87974 1.90086 1.95763 1.91224 1.96892 1.90226 1.81263 1.97490 1.88718 1.91031 1.93804 1.81752 1.85550 2.02026 1.90810 1.91620 1.89503 1.89935 1.84664 1.95247 1.93481 1.93178 2.12036 2.06139 2.10143 1.99461 1.89959 1.87512 1.93587 1.86452 1.89038 2.10561 2.11005 2.05940 1.88305 1.97704 1.83155 1.94119 1.90088 1.92564 1.90667 2.26428 2.11173 2.05738 2.17104 2.05462 2.04987 2.11441 2.11879 1.91442 2.12629 2.24231 2.24743 1.92487 2.10988 2.22429 1.92027 2.13707 2.10091 1.85414 2.32802 2.06461 2.12248 2.09594 2.05685 2.17955 2.04308 2.11902 2.07653 2.08756 2.02342 2.15773 2.10150 1.87252 1.90129 1.89707 1.90607 1.90561 1.97836 1.92410 1.82891 1.94097 1.92226 1.91716 1.92897 1.81671 1.92267 1.93949 1.91853 1.94226 1.92189 1.94393 1.94058 1.83242 1.91665 1.91434 1.91419 -2.11494 0.07085 2.09447 3.08492 -0.07030 2.47618 -0.68404 -1.02789 -3.09578 1.10295 -2.97357 0.21657 -0.34946 -2.41078 1.70906 2.97969 -0.22125 0.35266 2.41087 -1.70029 -2.40664 0.83025 2.98844 0.93240 -1.20246 3.09303 -0.01375 1.08972 -1.05412 -3.12283 -2.98734 1.08671 -0.94822 1.19826 -1.01088 -3.04580 -0.92145 -3.13059 1.11767 -0.89591 -3.02499 1.18181 1.16909 -0.95999 -3.03638 -2.96695 1.18715 -0.88923 1.20989 -2.91661 -0.81500 -0.85649 1.30019 -2.88137 -2.96966 -0.81298 1.28864 -1.39077 2.82539 0.65108 0.77903 -1.28799 2.82088 2.89800 0.83097 -1.34334 0.54253 -2.60282 -1.66318 1.47466 2.51412 -0.63122 -0.04433 3.06263 2.08811 -1.08811 -2.02496 1.08200 -0.80812 -2.98271 1.25720 1.28824 -0.88634 -2.92963 -2.82955 1.27905 -0.76423 -0.21321 3.06772 2.93222 -0.07004 0.07863 -3.04559 -3.06667 0.09229 0.34283 -2.93414 2.49799 -0.77898 -1.72851 1.27771 0.00592 3.13113 -2.99994 0.12528 0.00307 3.12699 -3.10746 0.01647 -3.11189 0.04910 -0.00844 -3.13063 0.01833 3.10686 3.14132 -0.05333 3.10989 0.03438 -0.01528 -3.09079 0.04089 -3.11688 -3.08153 0.04388 -3.07191 -0.01808 0.04844 3.10226 0.00157 3.08734 -3.09592 -0.01016 0.00322 3.13109 3.12572 -0.02959 -0.04836 3.05962 -3.09533 0.01265 3.09970 -0.00559 -0.02810 -3.13339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004329 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 19 19 20 20 21 24 24 25 26 26 28 28 29 29 29 30 30 30 31 31 31 11 23 9 18 29 21 28 22 28 23 25 30 27 31 10 12 16 11 13 32 17 33 14 34 35 15 18 15 36 37 19 38 39 40 20 24 21 22 41 23 25 22 26 42 27 27 43 44 45 46 47 48 49 50 51 52 53 54 1.4862 1.4515 1.4294 1.4051 1.4789 1.4313 1.4892 1.424 1.4789 1.2374 1.3876 1.4796 1.4056 1.4653 1.5557 1.5422 1.5208 1.5688 1.5228 1.1041 1.5177 1.1057 1.5282 1.1027 1.1022 1.4192 1.43 1.5206 1.1057 1.1065 1.4216 1.1008 1.105 1.0992 1.4132 1.399 1.4036 1.3922 1.0929 1.4859 1.416 1.4066 1.4133 1.0941 1.4348 1.4175 1.094 1.0996 1.1082 1.1059 1.1007 1.1026 1.0999 1.1059 1.1008 1.1072 1.107 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 18 21 22 25 27 2 2 2 10 10 12 9 9 9 11 11 13 1 1 1 10 10 17 9 9 9 14 14 34 10 10 15 12 12 12 15 15 36 13 13 14 9 9 9 38 38 39 11 11 20 3 3 13 15 15 22 17 17 23 4 4 18 5 5 19 1 1 6 17 17 26 7 7 20 24 24 27 8 8 25 4 4 4 5 5 44 3 3 3 46 46 47 7 7 7 49 49 50 8 8 8 52 52 53 1 3 4 5 7 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 23 29 28 28 30 31 10 12 16 12 16 16 11 13 32 13 32 32 10 17 33 17 33 33 14 34 35 34 35 35 15 18 18 15 36 37 36 37 37 14 19 19 38 39 40 39 40 40 20 24 24 13 21 21 22 41 41 23 25 25 18 22 22 19 21 21 6 20 20 26 42 42 20 27 27 27 43 43 25 26 26 5 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.5295 116.6981 103.6745 104.4119 120.1277 117.7736 107.7479 110.7427 107.7011 108.9116 112.1645 109.5647 112.8125 108.9908 103.8555 113.1542 108.1274 109.4517 111.0427 104.1357 106.3094 115.7527 109.3283 109.7896 108.5773 108.8251 105.8041 111.8675 110.8559 110.6847 121.488 118.1083 120.4034 114.2836 108.8387 107.4345 110.9178 106.8284 108.3118 120.6414 120.8972 117.9959 107.8912 113.2755 104.9414 111.2216 108.9114 110.331 109.2443 129.732 120.9945 117.8818 124.3898 117.7202 117.4486 121.1465 121.398 109.6886 121.827 128.4752 128.7672 110.287 120.8877 127.4438 110.022 122.4445 120.3727 106.2357 133.3855 118.2925 121.6087 120.0893 117.8438 124.886 117.0594 121.4111 118.9775 119.6068 115.9341 123.6285 120.4074 107.2853 108.9384 108.6905 109.2136 109.1802 113.3544 110.2438 104.7907 111.2098 110.1369 109.8438 110.5207 104.0908 110.1666 111.125 109.9258 111.2797 110.1112 111.3794 111.1876 104.9901 109.8144 109.6842 109.6753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 11 11 29 29 18 18 18 28 28 21 21 21 28 28 22 22 22 30 30 25 25 25 31 31 27 27 27 2 2 2 12 12 12 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 12 12 12 9 9 9 13 13 13 32 32 32 9 9 11 11 32 32 1 1 10 10 33 33 9 9 9 34 34 34 35 35 35 10 10 18 18 10 10 15 15 12 12 36 36 37 37 13 13 14 14 11 11 24 24 11 11 20 20 3 3 13 13 15 15 41 41 17 17 25 25 17 17 23 23 4 4 18 18 17 17 42 42 7 7 20 20 24 24 43 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 11 11 11 23 23 18 18 29 29 29 21 21 28 28 28 22 22 28 28 28 25 25 30 30 30 27 27 31 31 31 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 27 27 27 10 17 33 6 20 13 21 46 47 48 18 22 5 44 45 19 21 4 44 45 20 27 49 50 51 25 26 52 53 54 11 13 32 11 13 32 11 13 32 14 34 35 14 34 35 14 34 35 38 39 40 38 39 40 38 39 40 1 17 33 1 17 33 1 17 33 15 18 15 18 15 18 20 24 20 24 20 24 15 36 37 15 36 37 15 36 37 14 19 14 19 3 21 3 21 13 19 13 19 13 19 22 41 22 41 23 25 23 25 26 42 26 42 4 22 4 22 5 21 5 21 1 6 1 6 7 27 7 27 5 19 5 19 27 43 27 43 8 26 8 26 8 25 8 -121.1826 4.0544 119.9968 176.7588 -4.0231 141.8698 -39.1958 -58.9149 -177.3968 63.1727 -170.3734 12.421 -20.0393 -138.1486 97.8983 170.7255 -12.6837 20.221 138.1515 -97.3976 -137.9497 47.495 171.1487 53.3406 -68.9755 177.2396 -0.769 62.4231 -60.4079 -178.9375 -171.1624 62.262 -54.3291 68.6559 -57.9197 -174.5108 -52.7965 -179.3721 64.0368 -51.3326 -173.3194 67.7111 66.9817 -55.0051 -173.9746 -169.9946 68.0187 -50.9508 69.3146 -167.1169 -46.7025 -49.0791 74.4895 -165.0962 -170.156 -46.5875 73.8268 -79.6705 161.8975 37.3174 44.6512 -73.7808 161.639 166.0577 47.6257 -76.9544 31.0911 -149.129 -95.2885 84.4913 144.0539 -36.1663 -2.5372 175.4749 119.6441 -62.3438 -116.0146 61.9975 -46.3034 -170.8992 72.0293 73.8091 -50.7868 -167.8582 -162.1212 73.2829 -43.7886 -12.2257 175.7599 167.9994 -4.0149 4.5132 -174.4934 -175.7045 5.2889 19.6495 -168.1096 143.1325 -44.6266 -99.0271 73.2137 0.3406 179.4012 -171.8794 7.1811 0.1758 179.1645 -178.0409 0.9479 -178.2935 2.8226 -0.483 -179.367 1.0628 178.0084 179.9987 -3.0557 178.1732 1.9694 -0.8848 -177.0886 2.3397 -178.5886 -176.5628 2.5089 -176.0302 -1.0443 2.7536 177.7395 0.0864 176.8793 -177.375 -0.5821 0.1833 179.3975 179.0848 -1.701 -2.7513 175.3262 -177.3452 0.7322 177.5999 -0.3236 -1.6095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.23729999999966 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-0.01530 0.00201 -0.00179 0.00005 -0.02184 0.00520 -0.00667 -0.01348 -0.00542 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 3.8678 1.1308 -5.2552 6.6224 -176.0274 -160.3333 -185.6705 13.9661 -26.9813 7.9174 -2.0170 13.6771 -11.6601 13.9661 -26.9813 7.9174 139.8241 15.7459 -60.7760 -13.8301 4.8741 33.0825 35.4123 29.7632 -21.2617 27.5881 -6905.6835 -3746.6089 -2340.7023 -20.8844 -551.4796 137.0101 -81.9787 -69.6542 43.4549 -1774.8711 -1550.2619 -1065.1533 53.2645 54.0024 -28.6593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.23729999999966 AuxInfo=1/0/N:16,31,30,29,24,26,14,12,19,28,15,17,27,22,13,20,10,11,25,21,18,23,9,6,2,8,7,3,5,4,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.4,24.1,25.1/rA:54OO1OOOO1OON4CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s1s10;s9;s10;s12;s13s14;s9;s11;s3s13;s15;s17;s4s18;s5s19s21;s1s6s20;s17;s7s20;s24;s8s25s26;s4s5;s3;s7;s8;s10;s11;s12;s12;s14;s14;s16;s16;s16;s19;s24;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940745 0.1243258 0.1028255 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= 342 344 345 345 345 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27028 NPrTT= 139321 LenC2= 22979 LenP2D= 69895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.24D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 342 343 343 345 345 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1506.06741539437 -1504.88465320194 1.182762192435 -1505.76974390939 -0.885090707448 -1502.26075346632 3.508990443064 -1506.55066719963 -4.289913733312 -1506.53842773721 0.012239462427 -1506.58597927987 -0.047551542661 -1506.59249721739 -0.006517937520 -1506.59285418897 -0.000356971580 -1506.59294689106 -0.000092702096 -1506.59295643028 -0.000009539214 -1506.59296427418 -0.000007843907 -1506.59297587342 -0.000011599239 -1506.59298499252 -0.000009119095 -1506.59313958514 -0.000154592618 -1506.59314115102 -0.000001565886 -1506.59314087175 0.000000279275 -1506.59314146265 -0.000000590902 -1506.59314150097 -0.000000038317 -1506.59314150444 -0.000000003474 -1506.59314150495 -0.000000000511 -1506.59314150492 0.000000000031 -1506.59314150504 -0.000000000115 -1506.59314151 23 1.502403896221e+03 -1.044536189946e+04 3.975737908420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232149. IVT= 403850 IEndB= 403850 NGot= 4160749568 MDV= 2141266888 LenX= 2141266888 LenY= 2141139711 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52169612e+00 4.44891578e-01 -2.06756118e+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 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046691435 -0.018159796 0.017457021 -0.016483929 0.024072612 -0.024717698 0.003206521 -0.013478948 -0.011015044 0.022024105 0.011318580 -0.011301545 0.003673600 0.021571384 0.006655187 -0.010204818 0.004674290 0.047500349 -0.001350848 -0.014236711 0.025839810 0.020437552 0.009956404 0.025938918 -0.000702182 -0.002782700 0.007838139 0.006156824 0.004129086 -0.006331006 -0.001927293 -0.002266116 -0.003859136 -0.007926710 -0.004902553 0.013987893 -0.017037202 -0.008198554 0.007249396 0.000546992 -0.002026380 -0.005246812 0.004006229 -0.005518835 -0.002955785 0.006547057 -0.004918436 0.007631810 0.012357527 -0.011478733 -0.016084036 -0.014701431 0.006122679 0.008788147 -0.007929437 -0.001122108 0.006095011 -0.000228361 -0.001311548 0.001553019 -0.014428890 -0.034736269 -0.002932483 -0.036077495 -0.028813526 0.014278324 0.031880975 0.008186644 -0.014713818 0.004154076 -0.016325779 -0.004045675 0.008010982 0.004882833 -0.002090605 -0.014452483 -0.011805165 -0.009463406 -0.005026679 -0.005170809 -0.033117778 0.038273225 0.063094156 -0.001533515 0.005478677 0.011404864 -0.019400591 0.012119640 0.017017428 0.007227626 0.020200822 0.005008726 -0.006580784 0.002278531 -0.002555145 -0.003678361 -0.006379905 -0.007263248 -0.001696067 0.007851391 0.000101717 0.006140236 -0.004321776 -0.000769183 -0.003256461 -0.000765094 -0.000440418 0.006131920 -0.004785982 0.000627193 -0.003457893 0.000656734 -0.002060511 -0.003977020 0.003551976 -0.011077200 0.003359419 -0.002428780 0.002582181 -0.001454115 -0.003417428 0.002228744 0.003953977 -0.002362807 -0.000058186 -0.005609347 0.006980796 0.001819310 -0.001212783 -0.002382110 0.004582676 -0.005128006 0.005397164 0.000041935 0.004905603 -0.005364212 0.004089315 -0.001455836 0.001699457 -0.007081113 -0.002840449 0.003360849 0.007838040 -0.001071570 -0.002563800 -0.000997905 0.006580798 -0.002806315 0.004438591 -0.005529014 0.006654625 0.002512581 -0.004912470 -0.005411046 0.001223843 -0.007438717 -0.003256780 -0.005803284 -0.006069578 0.003908904 0.001833349 0.005064805 0.063094156 0.013069651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1506.65865441649 -1506.65870623178 -0.000051815293 -1506.65862012857 0.000086103207 -1506.65861667192 0.000003456656 -1506.65862146553 -0.000004793611 -1506.65862131334 0.000000152189 -1506.65862153868 -0.000000225344 -1506.65862155208 -0.000000013403 -1506.65862155260 -0.000000000512 -1506.65862155263 -0.000000000035 -1506.65862155273 -0.000000000098 -1506.65862155 11 1.499755742132e+03 -1.017601617015e+04 3.843180637810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232149. IVT= 403850 IEndB= 403850 NGot= 4160749568 MDV= 2141266888 LenX= 2141266888 LenY= 2141139711 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= 63546 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 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85935 0.94283 0.88935 1.17698 1.25023 1.03231 0.33715 0.42140 0.19143 1.13271 0.85906 0.96430 0.98200 1.08003 1.17701 1.04658 0.39407 0.43505 0.37226 1.13219 0.85942 0.93192 0.91108 1.22862 1.24194 1.01414 0.39017 0.41371 0.17815 1.13231 0.85928 0.95036 0.89839 1.19268 1.01307 1.24456 0.37018 0.17323 0.39648 1.13234 0.85925 0.95413 0.89496 1.11463 1.09510 1.23587 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0.72501 0.98367 0.17536 0.07437 0.21022 1.17427 0.81428 0.74871 0.68040 0.92110 0.97631 0.77059 0.19992 0.18849 0.08926 0.51080 0.17938 0.51908 0.19361 0.51563 0.21672 0.51609 0.24469 0.51377 0.26078 0.50987 0.22634 0.51383 0.23868 0.51915 0.26304 0.50906 0.21506 0.51540 0.22146 0.52386 0.21877 0.51968 0.23660 0.52009 0.24324 0.52005 0.24359 0.51544 0.25358 0.51890 0.25634 0.51715 0.23957 0.51724 0.23907 0.51745 0.27394 0.51693 0.24023 0.51664 0.26218 0.51627 0.25696 0.51623 0.23069 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 O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.233308 -0.443073 -0.301352 -0.230542 -0.212197 -0.183668 -0.239825 -0.237209 0.007110 -0.252273 -0.285696 -0.407591 0.212610 -0.547602 0.447733 -0.608072 0.487846 0.151377 -0.579111 -0.079471 -0.008299 0.168530 0.133657 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0.50672 0.21662 0.51122 0.23016 0.51543 0.24562 0.51534 0.24257 0.51500 0.24571 0.51412 0.25840 0.51135 0.25875 0.51434 0.26333 0.51034 0.23086 0.51330 0.24623 0.51256 0.27115 0.50989 0.23585 0.51160 0.26563 0.51116 0.26111 0.51264 0.23995 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 O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266923 -0.431609 -0.300477 -0.290933 -0.260839 -0.181649 -0.250374 -0.282272 -0.016576 -0.255843 -0.243275 -0.400971 0.248580 -0.536333 0.465479 -0.609383 0.466711 0.058260 -0.569805 -0.014334 0.033494 0.201123 0.123635 -0.486964 0.067090 -0.345564 0.232576 -0.198614 -0.522839 -0.506893 -0.535930 0.314432 0.259353 0.272201 0.228534 0.215804 0.264653 0.246313 0.207128 0.276658 0.258613 0.238941 0.242089 0.239292 0.227481 0.229898 0.222324 0.258807 0.240465 0.216287 0.254262 0.222772 0.227727 0.247418 0.00000 2.37611979e+00 -3.00652593e-01 -1.82076941e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0395 -0.7642 -4.6279 7.6470 -164.1702 -158.2685 -188.2323 11.3577 -25.8590 7.6328 6.0535 11.9551 -18.0086 11.3577 -25.8590 7.6328 230.4219 -5.9018 -61.4736 10.3569 -36.3341 36.3394 53.2360 7.2982 -17.3518 37.4112 -7344.8283 -4193.7824 -2421.8823 291.9631 -578.9398 584.7407 -59.9780 -127.7194 -3.7462 -2053.3869 -1678.2663 -1150.8164 104.4414 24.9533 89.3668 0 -1506.6586216 5.431E-9 8.867E-6 4.5006148,8.8883475,-13.3889623,8.4441501,-19.2255448,5.674805 C01 [X(C22H23N1O8)] 2.3761198 -0.3006526 -1.8207694 @ 0.000011383 0.000001536 -0.000019898 0.000002442 0.000000855 0.000006335 0.000000709 -0.000018098 0.000003144 0.000012513 0.000020944 0.000003139 0.000005458 0.000034945 0.000007721 0.000001124 -0.000006525 -0.000008585 -0.000008186 -0.000018145 -0.000007767 -0.000005735 0.000000510 -0.000014499 -0.000001961 0.000010777 0.000000833 -0.000013657 0.000006350 -0.000004351 0.000015916 -0.000001040 0.000020562 0.000002021 0.000002357 -0.000003389 0.000013619 -0.000001675 0.000000085 -0.000000354 0.000000942 -0.000002398 -0.000003497 -0.000002112 0.000003614 -0.000000768 -0.000006889 -0.000003909 -0.000014321 -0.000008436 0.000014830 -0.000009097 0.000014456 0.000017616 0.000009362 0.000007182 0.000000331 -0.000008769 -0.000007530 -0.000011133 -0.000022838 -0.000007894 0.000003881 -0.000000717 -0.000034525 -0.000012340 -0.000009165 0.000005365 0.000008889 0.000010765 0.000006261 -0.000009323 0.000021480 0.000010729 -0.000006074 -0.000010774 -0.000005738 -0.000003063 -0.000004482 0.000003168 0.000024509 0.000003313 -0.000019901 0.000011944 0.000008206 0.000021548 -0.000016898 0.000015034 -0.000000717 0.000002817 0.000000437 -0.000005781 -0.000000057 -0.000000323 0.000001321 0.000000896 -0.000004811 -0.000000130 -0.000009583 -0.000003794 -0.000000615 -0.000002142 0.000000214 0.000001356 -0.000000207 0.000001466 0.000000644 0.000000931 0.000000963 0.000006133 0.000005507 -0.000002741 0.000004019 -0.000000132 -0.000002378 0.000002470 -0.000001221 -0.000001844 0.000005123 -0.000001026 0.000000815 0.000001820 0.000001657 -0.000000449 -0.000001643 -0.000000570 -0.000005673 -0.000000194 -0.000001630 0.000001629 -0.000002302 0.000006111 0.000006373 0.000007224 0.000002877 0.000002106 0.000000135 0.000005173 -0.000001597 0.000000712 0.000000959 -0.000000915 -0.000005753 -0.000000664 -0.000008625 -0.000006850 -0.000003479 -0.000000464 -0.000003285 0.000001369 -0.000000455 -0.000007410 -0.000006673 0.000001288 -0.000000576 0.000000942 -0.000000186 -0.000000359 -0.000001859 -0.000000053 -0.000004763 -0.000003802 406.23729999999966 AuxInfo=1/0/N:16,31,30,29,24,26,14,12,19,28,15,17,27,22,13,20,10,11,25,21,18,23,9,6,2,8,7,3,5,4,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.4,24.1,25.1/rA:54OO1OOOO1OON4CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s1s10;s9;s10;s12;s13s14;s9;s11;s3s13;s15;s17;s4s18;s5s19s21;s1s6s20;s17;s7s20;s24;s8s25s26;s4s5;s3;s7;s8;s10;s11;s12;s12;s14;s14;s16;s16;s16;s19;s24;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000041058 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H23NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.23729999999966 0 1 AuxInfo=1/0/N:16,31,30,29,24,26,14,12,19,28,15,17,27,22,13,20,10,11,25,21,18,23,9,6,2,8,7,3,5,4,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.4,24.1,25.1/rA:54OO1OOOO1OON4CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s1s10;s9;s10;s12;s13s14;s9;s11;s3s13;s15;s17;s4s18;s5s19s21;s1s6s20;s17;s7s20;s24;s8s25s26;s4s5;s3;s7;s8;s10;s11;s12;s12;s14;s14;s16;s16;s16;s19;s24;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13702.inp" -scrdir="/scratch/" chk=000041058-Freq.chk nprocshared=8 mem=31GB #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 000041058 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000344 0.000073 0.092215 0.023552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.498134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3326.4212101138 356 836 356 113 113 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 54 54 54 1.00e+00 60 F C22H23NO8 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 0 406.23729999999966 AuxInfo=1/0/N:16,31,30,29,24,26,14,12,19,28,15,17,27,22,13,20,10,11,25,21,18,23,9,6,2,8,7,3,5,4,1/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.4,24.1,25.1/rA:54OO1OOOO1OON4CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s9;s1s10;s9;s10;s12;s13s14;s9;s11;s3s13;s15;s17;s4s18;s5s19s21;s1s6s20;s17;s7s20;s24;s8s25s26;s4s5;s3;s7;s8;s10;s11;s12;s12;s14;s14;s16;s16;s16;s19;s24;s26;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940745 0.1243258 0.1028255 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= 27028 NPrTT= 139321 LenC2= 22979 LenP2D= 69895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.24D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 343 345 345 345 346 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1506.14780445758 -1506.01149524984 0.136309207743 -1503.06478783650 2.946707413332 -1506.17036732956 -3.105579493056 -1505.85986954457 0.310497784993 -1506.62199915965 -0.762129615080 -1506.64065093646 -0.018651776811 -1506.64749105281 -0.006840116349 -1506.64914796706 -0.001656914256 -1506.65143807223 -0.002290105166 -1506.65493315928 -0.003495087054 -1506.65810933694 -0.003176177656 -1506.65835497843 -0.000245641484 -1506.65838270014 -0.000027721716 -1506.65839546900 -0.000012768864 -1506.65851164048 -0.000116171480 -1506.65851207663 -0.000000436145 -1506.65851236194 -0.000000285309 -1506.65851270362 -0.000000341678 -1506.65851273575 -0.000000032134 -1506.65851273898 -0.000000003231 -1506.65851273939 -0.000000000403 -1506.65851273944 -0.000000000054 -1506.65851273933 0.000000000113 -1506.65851274 24 1.499756263222e+03 -1.017601777841e+04 3.843181792340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2042232737. IVT= 404438 IEndB= 404438 NGot= 4160749568 MDV= 2141266300 LenX= 2141266300 LenY= 2141139123 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= 63546 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2041844265. 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 6.35D+02 8.27D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.19D+02 2.44D+00. 162 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 9.78D-01 8.09D-02. 162 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 6.51D-04 1.18D-03. 122 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 1.04D-07 3.21D-05. 13 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 1.02D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 3.60D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 786 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.996 36.819 269.143 -25.951 23.506 245.822 557.317 85.967 484.652 -52.799 78.766 533.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8459.900S Tue May 9 15:15:28 2017 -18.81192 -18.81028 -18.80676 -18.79582 -18.79086 -18.79027 -18.75305 -18.67457 -14.11927 -10.02305 -10.01612 -9.98395 -9.98332 -9.98078 -9.96897 -9.96838 -9.96472 -9.96246 -9.95659 -9.94366 -9.94234 -9.93206 -9.93161 -9.93026 -9.92840 -9.92734 -9.92329 -9.91592 -9.91551 -9.90170 -9.89633 -1.02530 -0.99502 -0.99017 -0.96501 -0.96462 -0.94248 -0.93931 -0.93264 -0.79938 -0.79009 -0.74971 -0.72727 -0.71613 -0.71328 -0.70638 -0.68242 -0.67158 -0.66216 -0.64160 -0.62888 -0.62132 -0.62059 -0.58899 -0.57843 -0.56851 -0.55047 -0.54676 -0.51923 -0.51095 -0.48634 -0.48181 -0.47217 -0.46996 -0.46510 -0.45850 -0.45561 -0.44892 -0.43741 -0.43618 -0.43194 -0.42414 -0.42264 -0.41778 -0.40752 -0.40467 -0.40121 -0.39826 -0.39292 -0.39038 -0.38792 -0.37795 -0.37085 -0.36745 -0.36692 -0.35654 -0.35295 -0.35150 -0.34813 -0.34715 -0.33732 -0.33330 -0.32574 -0.31736 -0.31568 -0.30832 -0.30746 -0.30612 -0.29641 -0.29533 -0.29200 -0.28758 -0.26478 -0.25636 -0.24782 -0.24516 -0.22906 -0.21831 -0.19807 -0.19174 -0.17999 -0.14110 -0.13937 -0.08200 -0.04650 -0.02766 -0.02637 0.00559 0.01380 0.01785 0.03691 0.04071 0.05087 0.05351 0.06051 0.06861 0.07295 0.07644 0.07871 0.08251 0.08833 0.09190 0.10094 0.10169 0.10571 0.11588 0.11742 0.12003 0.12331 0.12869 0.13101 0.14097 0.14640 0.15130 0.15287 0.15630 0.15901 0.16184 0.16857 0.17268 0.17412 0.17625 0.17690 0.18026 0.18233 0.18811 0.18960 0.19298 0.19849 0.19965 0.20383 0.20786 0.21243 0.21500 0.21957 0.22723 0.23435 0.23572 0.24306 0.24428 0.24654 0.25228 0.25860 0.26197 0.26549 0.27122 0.27497 0.27542 0.28553 0.28723 0.28998 0.29535 0.29765 0.30196 0.30731 0.31201 0.31725 0.31994 0.32275 0.32631 0.33152 0.33637 0.34287 0.34396 0.35510 0.35844 0.36240 0.36637 0.36966 0.37296 0.37646 0.38426 0.38874 0.40205 0.40704 0.41117 0.41794 0.42125 0.42300 0.43413 0.43588 0.44278 0.44749 0.45261 0.45918 0.46170 0.47286 0.47787 0.48638 0.49633 0.50825 0.51182 0.51595 0.52979 0.54416 0.54501 0.55425 0.56282 0.56912 0.58742 0.59041 0.60075 0.61081 0.62454 0.62719 0.64219 0.64358 0.66237 0.66436 0.67446 0.69211 0.71175 0.71312 0.72117 0.74389 0.74774 0.75216 0.76132 0.77019 0.77437 0.78799 0.80103 0.80797 0.82019 0.82318 0.83081 0.83292 0.84307 0.85040 0.85435 0.85935 0.87261 0.87823 0.88825 0.89461 0.90706 0.91053 0.91416 0.93658 0.93926 0.96030 0.96201 0.96757 0.97660 0.98915 0.99643 1.00479 1.01556 1.02177 1.03068 1.04211 1.04908 1.05506 1.06450 1.06769 1.07066 1.08263 1.09028 1.09659 1.10474 1.10690 1.12616 1.12876 1.13732 1.14675 1.15070 1.16266 1.17432 1.18513 1.18726 1.19757 1.20839 1.21825 1.22932 1.24412 1.25266 1.26177 1.26974 1.30126 1.30846 1.33891 1.38286 1.39635 1.42038 1.45228 1.55047 1.61253 1.69213 1.70218 1.75544 1.76067 1.78373 1.79753 1.80573 1.84609 22.26916 22.33303 22.46219 22.49864 22.50444 22.52257 22.52374 22.53544 22.56972 22.57636 22.58202 22.59022 22.60772 22.64183 22.66298 22.68659 22.70761 22.72020 22.72275 22.74987 22.80286 22.83010 31.48279 41.52595 41.53659 41.54551 41.55369 41.55703 41.57328 41.57753 41.59053 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 O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266912 -0.431633 -0.300590 -0.290977 -0.260873 -0.181683 -0.250483 -0.282213 -0.016440 -0.256057 -0.243099 -0.400983 0.248211 -0.536423 0.465831 -0.609337 0.466626 0.058588 -0.569861 -0.014370 0.033378 0.201260 0.123677 -0.486830 0.067404 -0.345368 0.232159 -0.198651 -0.522674 -0.506957 -0.535892 0.314488 0.259327 0.272196 0.228505 0.215780 0.264639 0.246313 0.207108 0.276634 0.258593 0.238899 0.242053 0.239283 0.227520 0.229831 0.222290 0.258783 0.240474 0.216286 0.254282 0.222769 0.227720 0.247398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.266912 -0.431633 -0.300590 -0.290977 -0.260873 -0.181683 -0.250483 -0.282213 -0.016440 0.058431 0.016228 0.099718 0.248211 -0.056003 0.465831 0.120718 0.466626 0.058588 -0.311268 -0.014370 0.033378 0.201260 0.123677 -0.247931 0.067404 -0.103315 0.232159 0.268152 0.188231 0.204085 0.161995 0.00000 2.37328498e+00 3.04298016e-02 -1.84851980e+00 3.17996201e+02 3.68189472e+01 2.69142568e+02 -2.59513870e+01 2.35061691e+01 2.45821874e+02 -7.2614 -5.8616 -3.7426 0.0006 0.0007 0.0009 9.0066 16.3276 23.3069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1723 16.1770 23.1958 35.5887 49.2552 52.5603 64.6933 84.3599 95.2993 108.5150 119.0920 128.5901 135.4629 137.0454 144.0818 175.7013 191.8779 192.6706 197.9850 207.4735 220.6286 222.6968 236.7241 245.3392 251.2699 268.7469 289.5262 301.5196 305.1044 327.7886 332.7046 343.6293 359.9561 372.7523 409.9307 423.3875 445.5499 459.7371 485.0705 500.8741 509.5947 525.7984 532.5536 549.1959 569.1485 580.1429 599.1475 620.3802 642.8601 650.8377 662.7243 683.0178 690.3969 708.3033 718.2024 725.4297 745.4677 774.2731 793.4271 806.6831 810.3169 823.6585 828.4692 840.3573 851.4285 883.5161 895.9379 904.2128 921.1400 924.3859 938.0567 951.0132 966.3791 980.9923 988.4262 1016.6893 1033.4647 1052.4012 1063.1069 1068.1811 1076.9209 1091.7210 1107.7344 1111.8930 1113.8518 1132.3283 1138.7342 1140.6054 1144.3551 1148.3290 1160.2260 1176.3294 1182.5142 1196.3703 1204.3544 1216.5011 1233.4271 1241.6029 1250.8223 1263.9305 1268.4236 1290.3667 1294.6410 1315.7718 1355.1152 1360.4500 1365.0439 1380.1905 1405.5804 1410.9021 1414.9907 1419.7773 1427.4671 1432.2029 1443.5001 1446.0738 1451.2664 1455.4225 1456.0065 1458.1576 1460.6879 1467.7851 1468.1092 1469.9731 1472.8145 1476.5201 1478.0554 1485.5179 1600.6056 1611.7568 1614.8845 1628.1022 1714.6031 2963.1423 2983.0099 2984.1169 2988.4325 2990.2183 2994.9301 3016.3095 3030.5689 3051.7948 3053.2841 3053.7577 3088.1479 3098.4841 3104.6628 3109.7455 3119.9017 3124.4397 3127.0754 3137.8031 3143.7745 3144.8253 3166.0531 3170.2768 4.4503 3.1981 2.8753 3.9276 4.1522 3.1776 4.1303 5.1087 3.4850 2.8122 2.4394 3.3516 1.7175 3.8658 4.2939 2.6802 3.6698 3.9025 3.5329 3.8859 2.7435 3.9665 4.4132 1.3559 2.1922 2.1661 4.1856 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