Gaussian 09 GINC-KIMIK2131 CBGUSER 000029329 EM64L-G09RevD.01 3-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,6,5,21,20,11,4,9,10,7,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s4;s5;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9932.inp" -scrdir="/scratch/" chk=000029329.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 000029329 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 11 20 21 22 23 5 7 8 11 6 9 10 24 6 25 26 27 28 9 12 10 13 14 15 29 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 21 39 40 41 42 43 44 45 46 47 48 1.4141 1.4238 1.4553 1.465 1.4648 1.5675 1.5413 1.5413 1.5314 1.5472 1.5223 1.5224 1.0944 1.5582 1.0982 1.0982 1.0974 1.0975 1.4219 1.3909 1.4218 1.3911 1.3894 1.3894 1.0976 1.0974 1.3979 1.0837 1.3979 1.0841 1.3944 1.085 1.3943 1.0851 1.4008 1.0869 1.401 1.0869 1.0867 1.0867 1.5204 1.0968 1.0942 1.0985 1.0979 1.0958 1.0961 1.0957 1.0961 1.0943 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 21 22 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 25 4 4 4 5 5 27 3 3 9 3 3 10 4 4 7 4 4 8 1 1 1 3 3 29 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 21 21 39 2 2 2 20 20 41 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 22 23 23 7 8 11 8 11 11 9 10 24 10 24 24 6 25 26 25 26 26 5 27 28 27 28 28 9 12 12 10 13 13 7 14 14 8 15 15 3 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 21 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.8046 110.7104 110.7277 110.1712 105.1012 105.0943 109.7834 107.0615 114.4944 114.4925 105.9707 105.977 111.9792 107.6235 112.4229 112.4203 110.9663 110.5568 110.5801 109.0132 108.9831 106.6241 110.0746 110.5603 110.5591 109.3569 109.3544 106.8711 113.2903 127.1233 119.5839 113.2957 127.1198 119.5817 113.985 124.8797 121.133 113.98 124.891 121.1267 108.3415 109.4671 109.9328 110.3657 110.883 107.8434 119.1624 122.4413 118.3839 119.1667 122.1481 118.6817 118.6923 121.0574 120.2502 118.7073 121.0493 120.2433 120.8482 119.6258 119.5256 120.8452 119.6321 119.5227 120.5798 119.7826 119.6376 120.5719 119.7888 119.6393 108.7418 109.3839 107.131 110.5248 111.8709 109.1044 110.67 111.9594 110.2648 109.5992 108.2779 105.9006 110.5316 112.1306 110.6224 108.3804 106.5511 108.4291 112.4909 111.9117 110.3138 109.3867 107.5836 104.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 11 11 11 5 5 8 8 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 24 24 24 6 6 10 10 24 24 6 6 9 9 24 24 3 3 3 25 25 25 26 26 26 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 1 1 1 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 3 29 30 21 39 40 20 41 42 20 41 42 43 44 45 43 44 45 46 47 48 46 47 48 6 25 26 6 25 26 6 25 26 9 12 9 12 9 12 10 13 10 13 10 13 1 29 30 1 29 30 1 29 30 5 27 28 5 27 28 5 27 28 7 14 7 14 7 14 8 15 8 15 8 15 4 27 28 4 27 28 4 27 28 4 14 4 14 16 31 16 31 4 15 4 15 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 2 41 42 2 41 42 2 41 42 -179.9985 -59.5974 58.6897 179.0812 -60.1304 58.0022 -178.2268 59.1795 -58.4505 59.2778 -63.3159 179.0541 58.7973 -62.2536 176.5695 -178.3835 60.5656 -60.6112 51.1238 -72.5028 171.2506 -71.6853 164.6881 48.4415 -56.3941 -177.4795 64.6688 56.4069 -64.6785 177.4698 -179.9969 58.9178 -58.934 58.0165 -122.5707 -53.3884 126.0245 178.5596 -2.0276 -58.0196 122.5948 53.3901 -125.9956 -178.5568 2.0575 177.4382 57.5983 -61.8379 59.5253 -60.3146 -179.7508 -64.659 175.5011 56.0649 57.0933 -63.8353 178.0182 -57.0807 -178.0094 63.8442 -179.9942 59.0772 -59.0693 -59.4783 121.0732 53.5581 -125.8904 177.8904 -1.558 59.4755 -121.0729 -53.5567 125.895 -177.8906 1.5611 -0.0105 121.6372 -121.6553 121.9796 -116.3726 0.3348 -122.0097 -0.3619 116.3456 0.1398 179.6111 -179.3219 0.1495 -179.6154 1.6904 -0.2356 -178.9298 -0.1392 -179.6138 179.2975 -0.177 179.6032 -1.0823 0.252 179.5665 179.4482 -0.4854 0.0369 -179.8966 -179.4277 0.4904 -0.013 179.9052 0.1415 -179.6389 178.8889 -0.8914 -0.1442 179.7677 -179.4826 0.4292 -0.1339 179.9151 179.8001 -0.1508 0.1242 -179.9606 -179.7947 0.1205 0.0462 179.9973 179.8268 -0.2221 -0.047 -179.9623 -179.9589 0.1258 179.2611 -56.7804 58.2992 59.1777 -176.8638 -61.7842 -62.6156 61.3428 176.4224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 89811 LenC2= 15597 LenP2D= 48948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.88D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00282 0.00394 0.00660 0.00694 0.00829 0.01101 0.01157 0.01196 0.01354 0.01415 0.01452 0.01534 0.01737 0.02002 0.02096 0.02099 0.02121 0.02124 0.02128 0.02136 0.02167 0.02186 0.02190 0.02193 0.02199 0.02240 0.02515 0.03547 0.04420 0.04548 0.04574 0.04927 0.05230 0.05235 0.05288 0.05598 0.05759 0.05834 0.05915 0.06274 0.07066 0.07083 0.07488 0.07535 0.07618 0.07853 0.07881 0.08304 0.09422 0.09521 0.09574 0.11278 0.11538 0.11856 0.12565 0.12865 0.13497 0.14057 0.15709 0.15987 0.15996 0.15999 0.15999 0.16000 0.16001 0.16003 0.16007 0.16020 0.16047 0.16100 0.16169 0.16315 0.17426 0.17817 0.18795 0.19887 0.21560 0.21990 0.22023 0.22078 0.22513 0.22637 0.22923 0.24560 0.24678 0.24743 0.24997 0.25559 0.27024 0.27395 0.27980 0.28651 0.29202 0.29375 0.30865 0.33844 0.33867 0.33890 0.33902 0.33948 0.33964 0.33975 0.33982 0.34014 0.34036 0.34117 0.34129 0.34178 0.34274 0.34315 0.34398 0.34689 0.35173 0.35182 0.35202 0.35286 0.35387 0.35419 0.35435 0.35581 0.35695 0.36194 0.36698 0.38694 0.39032 0.40446 0.42485 0.42582 0.42658 0.43605 0.44180 0.46010 0.46160 0.46858 0.46870 0.47083 0.49349 RFO step: Lambda=-3.35188644D-09. 1 2 0.00084406 0.00000050 0.00000030 0.00000000 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 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 2.77067 2.77642 2.80023 2.79284 2.79339 3.00534 2.90760 2.90664 2.89543 2.97541 2.87970 2.87979 2.08541 2.95168 2.08993 2.08996 2.08754 2.08749 2.68879 2.66341 2.68855 2.66328 2.66060 2.66069 2.10553 2.10488 2.67725 2.06689 2.67724 2.06691 2.67698 2.07240 2.67697 2.07239 2.67190 2.07142 2.67191 2.07141 2.07118 2.07117 2.90115 2.10002 2.10268 2.11574 2.08853 2.08682 2.11632 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1.96296 1.96246 1.93482 1.89189 1.89301 1.93119 1.93070 1.88069 1.90501 1.90498 1.90500 1.93268 1.93304 1.88271 1.97815 2.21301 2.09182 1.97860 2.21232 2.09208 1.98420 2.19548 2.10332 1.98397 2.19578 2.10323 1.93381 1.91193 1.91395 1.91137 1.91229 1.87968 2.08803 2.09490 2.09967 2.08796 2.09651 2.09820 2.08732 2.09597 2.09989 2.08716 2.09620 2.09982 2.10200 2.09017 2.09094 2.10184 2.09019 2.09110 2.09386 2.09465 2.09465 2.09408 2.09473 2.09435 1.85584 1.93380 1.91289 1.91635 1.95427 1.89109 1.96032 1.96405 1.89259 1.90146 1.87426 1.86665 1.91525 1.97968 1.91258 1.88533 1.88520 1.88324 1.97304 1.92995 1.90941 1.88538 1.88515 1.87800 3.12860 -1.04394 1.01546 3.09116 -1.11045 0.97562 -2.82288 1.30682 -0.75444 1.24185 -0.91163 -2.97289 0.99268 -1.11755 3.05997 -3.05678 1.11617 -0.98948 1.07091 -1.04546 -3.11084 -1.15087 3.01595 0.95056 -0.98990 -3.11273 1.13306 0.98718 -1.13565 3.11014 3.14034 1.01751 -1.01989 1.01634 -2.10284 -0.93496 2.22905 3.08571 -0.03346 -1.01714 2.10310 0.93395 -2.22899 -3.08675 0.03350 3.13065 1.01966 -1.03842 1.08641 -1.02457 -3.08266 -1.10791 3.06429 1.00621 1.00216 -1.11231 3.11708 -1.00491 -3.11938 1.11001 3.14079 1.02632 -1.02748 -1.05461 2.06575 0.92838 -2.23444 3.10642 -0.05640 1.05402 -2.06603 -0.92952 2.23361 -3.10786 0.05527 0.00202 2.09954 -2.09574 2.10163 -2.08404 0.00386 -2.09867 -0.00115 2.08675 0.00834 -3.11326 3.12923 0.00763 3.11015 -0.06801 -0.00771 3.09732 -0.00650 3.11482 -3.12837 -0.00705 -3.11181 0.06442 0.00718 -3.09977 -3.12210 0.02366 -0.00307 -3.14050 3.12157 -0.02384 0.00287 3.14065 0.00337 3.13234 -3.10156 0.02741 -0.00324 -3.13318 3.10367 -0.02627 -0.00131 -3.13470 3.13610 0.00271 0.00111 3.13533 -3.13667 -0.00245 0.00117 3.13456 -3.12779 0.00560 -0.00093 -3.13515 3.12900 -0.00522 3.03067 -1.06438 0.95146 0.93772 3.12586 -1.14149 -1.16370 1.02443 3.04027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.005327 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127370e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 11 20 21 22 23 5 7 8 11 6 9 10 24 6 25 26 27 28 9 12 10 13 14 15 29 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 21 39 40 41 42 43 44 45 46 47 48 1.4662 1.4692 1.4818 1.4779 1.4782 1.5904 1.5386 1.5381 1.5322 1.5745 1.5239 1.5239 1.1036 1.562 1.1059 1.106 1.1047 1.1047 1.4228 1.4094 1.4227 1.4093 1.4079 1.408 1.1142 1.1139 1.4167 1.0938 1.4167 1.0938 1.4166 1.0967 1.4166 1.0967 1.4139 1.0961 1.4139 1.0961 1.096 1.096 1.5352 1.1113 1.1127 1.1196 1.1052 1.1043 1.1199 1.1049 1.1208 1.1034 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 21 21 22 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 25 4 4 4 5 5 27 3 3 9 3 3 10 4 4 7 4 4 8 1 1 1 3 3 29 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 21 21 39 2 2 2 20 20 41 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 22 23 23 7 8 11 8 11 11 9 10 24 10 24 24 6 25 26 25 26 26 5 27 28 27 28 28 9 12 12 10 13 13 7 14 14 8 15 15 3 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 21 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.2034 111.915 113.1924 111.5557 105.2564 105.2746 107.8183 107.3662 115.1157 115.1215 106.2125 106.1628 110.9858 108.1804 112.4691 112.4396 110.8575 108.3971 108.4628 110.6479 110.6203 107.7557 109.1485 109.147 109.1486 110.734 110.7546 107.8726 113.339 126.7958 119.8531 113.3653 126.7563 119.8673 113.6861 125.7926 120.5101 113.6729 125.8099 120.5058 110.8011 109.5464 109.6635 109.5114 109.565 107.6956 119.6348 120.0269 120.3047 119.631 120.1193 120.2198 119.5949 120.0901 120.3146 119.5858 120.1033 120.3106 120.4358 119.7573 119.803 120.4267 119.7581 119.8118 119.9698 120.0135 120.015 119.9821 120.0185 119.9981 106.3297 110.7985 109.6001 109.802 111.972 108.3502 112.3215 112.5322 108.4346 108.943 107.3868 106.9532 109.734 113.4246 109.582 108.0222 108.0177 107.9032 113.0467 110.5773 109.3994 108.0237 108.0114 107.6049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 11 11 11 5 5 8 8 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 24 24 24 6 6 10 10 24 24 6 6 9 9 24 24 3 3 3 25 25 25 26 26 26 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 1 1 1 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 11 11 11 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 3 29 30 21 39 40 20 41 42 20 41 42 43 44 45 43 44 45 46 47 48 46 47 48 6 25 26 6 25 26 6 25 26 9 12 9 12 9 12 10 13 10 13 10 13 1 29 30 1 29 30 1 29 30 5 27 28 5 27 28 5 27 28 7 14 7 14 7 14 8 15 8 15 8 15 4 27 28 4 27 28 4 27 28 4 14 4 14 16 31 16 31 4 15 4 15 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 2 41 42 2 41 42 2 41 179.2614 -59.8078 58.1867 177.0684 -63.663 55.8576 -161.7834 74.8319 -43.2708 71.117 -52.2677 -170.3704 56.8817 -64.0241 175.3316 -175.1418 63.9524 -56.6919 61.3547 -59.9026 -178.2431 -65.9337 172.809 54.4685 -56.7178 -178.3458 64.9189 56.5604 -65.0675 178.1971 179.9298 58.3019 -58.4335 58.2345 -120.4833 -53.568 127.7141 176.7994 -1.9184 -58.2733 120.4986 53.5168 -127.7112 -176.8539 1.918 179.3734 58.4219 -59.4936 62.2487 -58.7029 -176.6184 -63.4755 175.5729 57.6574 57.4191 -63.7302 178.5946 -57.578 -178.7273 63.5975 179.9545 58.8052 -58.8701 -60.4219 118.3584 53.1948 -128.0249 177.9864 -3.2333 60.3957 -118.3722 -53.254 127.9781 -178.0631 3.169 0.1154 120.2935 -120.0775 120.4131 -119.4088 0.2201 -120.2467 -0.0686 119.5604 0.4739 -178.3777 179.2901 0.4385 178.1992 -3.9001 -0.4434 177.4573 -0.3791 178.4612 -179.2445 -0.4042 -178.2872 3.6975 0.4127 -177.6026 -178.8789 1.3584 -0.1754 -179.9381 178.8544 -1.3657 0.1641 179.944 0.1929 179.4707 -177.7019 1.5759 -0.1882 -179.5199 177.8251 -1.5066 -0.0778 -179.6071 179.6844 0.155 0.0628 179.6409 -179.7167 -0.1386 0.0695 179.5989 -179.208 0.3213 -0.0511 -179.6293 179.2802 -0.298 173.6219 -61.0066 54.4938 53.7043 179.0758 -65.4238 -66.6992 58.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,6,5,21,20,11,4,9,10,7,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s4;s5;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681208 0.000000 2.389112 6.059927 0.000000 4.835167 8.481984 2.650210 0.000000 3.770664 7.326760 1.567514 2.545014 0.000000 4.963685 8.625583 2.575485 1.547243 1.558220 0.000000 2.949511 6.440140 1.541256 2.469619 2.468076 2.884172 0.000000 2.999604 6.494605 1.541307 2.469539 2.468001 2.884187 2.478923 0.000000 4.264772 7.772188 2.475912 1.522344 2.865563 2.451054 1.421867 2.848307 0.000000 4.299267 7.816960 2.475995 1.522376 2.865569 2.451181 2.848425 1.421821 2.457337 0.000000 1.414138 4.795577 1.531385 4.181301 2.535190 3.921054 2.584135 2.584151 3.845148 3.845175 0.000000 2.975640 5.923297 2.626355 3.768401 3.620273 4.174976 1.390909 3.653589 2.430862 4.150176 3.029348 0.000000 3.066994 6.032382 2.626517 3.768498 3.620495 4.175334 3.653540 1.391085 4.150082 2.430947 3.029384 4.604282 0.000000 5.266555 8.531313 3.787626 2.582071 4.155520 3.575460 2.448462 4.149862 1.389403 3.613792 5.027700 2.826987 5.370628 0.000000 5.317901 8.606244 3.787698 2.582268 4.155525 3.575705 4.150038 2.448383 3.613945 1.389445 5.027654 5.370850 2.826875 4.529109 0.000000 4.281115 6.886853 3.874845 4.291174 4.696729 4.907232 2.404949 4.728896 2.774121 4.912257 4.426250 1.397928 5.722399 2.427746 6.015351 0.000000 4.373747 7.022997 3.875026 4.291385 4.696985 4.907716 4.728907 2.405134 4.912242 2.774309 4.426265 5.722463 1.397905 6.015150 2.427736 6.687697 0.000000 5.262727 8.131514 4.326241 3.833055 4.912405 4.667838 2.794008 4.928889 2.394797 4.698859 5.251758 2.434061 6.045442 1.394390 5.662945 1.400799 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7.956815 2.475017 1.523920 2.882574 2.477356 2.853659 1.422721 2.468533 0.000000 1.466174 4.933149 1.532197 4.175528 2.523520 3.918734 2.591582 2.591234 3.850693 3.850537 0.000000 3.089817 6.163441 2.636603 3.787100 3.637608 4.205335 1.409418 3.678649 2.451006 4.183488 3.044467 0.000000 3.110707 6.111099 2.635622 3.786940 3.637262 4.203355 3.678293 1.409345 4.183818 2.451009 3.043229 4.656823 0.000000 5.400602 8.778821 3.800024 2.610375 4.172951 3.605162 2.457810 4.185094 1.407927 3.661374 5.043804 2.839247 5.442058 0.000000 5.412034 8.741521 3.799771 2.610659 4.174255 3.604682 4.184463 2.457688 3.661252 1.407974 5.043465 5.441046 2.839315 4.627399 0.000000 4.419349 7.171215 3.906111 4.336173 4.726272 4.952134 2.443010 4.785610 2.818232 4.979967 4.459558 1.416738 5.815032 2.450917 6.132229 0.000000 4.440194 7.104267 3.905281 4.336258 4.726684 4.950519 4.784953 2.442897 4.980216 2.818316 4.458387 5.814332 1.416734 6.133137 2.451066 6.829418 0.000000 5.415565 8.421022 4.360719 3.883608 4.944765 4.713810 2.829909 4.992048 2.441106 4.774463 5.288652 2.456776 6.148527 1.416598 5.793552 1.413908 6.970222 0.000000 5.432165 8.363568 4.360000 3.883714 4.945730 4.712709 4.991081 2.829598 4.774328 2.441026 5.287719 6.147202 2.456667 5.793826 1.416589 6.969303 1.413913 6.820266 0.000000 1.469219 2.506140 3.792113 6.353448 4.959495 6.326430 4.423287 4.421737 5.793628 5.792158 2.436461 4.218461 4.214615 6.763895 6.761178 5.476920 5.472037 6.629135 6.624794 0.000000 2.404973 1.481816 4.867565 7.223900 6.227180 7.462378 5.223403 5.266217 6.531635 6.565216 3.746275 4.796553 4.882961 7.331315 7.386797 5.839824 5.942889 7.031187 7.116239 1.535225 0.000000 4.822208 1.477907 7.272062 9.553177 8.634954 9.864714 7.616247 7.482338 8.873003 8.758146 6.143758 7.107690 6.834609 9.589519 9.388875 7.985781 7.626896 9.188876 8.878334 3.800294 2.452495 0.000000 4.425037 1.478197 6.780848 9.286598 7.900707 9.288948 7.096690 7.468393 8.489753 8.801125 5.426717 6.423274 7.170632 9.199892 9.732521 7.337592 8.290224 8.686937 9.503816 3.101760 2.471053 2.444293 0.000000 5.996393 9.684150 3.747834 1.103552 3.527076 2.222949 3.424913 3.424479 2.196688 2.196365 5.279013 4.634123 4.633790 2.772431 2.772279 4.928917 4.928758 4.178090 4.177891 7.433311 8.247177 10.541026 10.344500 0.000000 4.097175 7.509874 2.205116 3.306803 1.105942 2.209321 3.451756 2.736292 3.889567 3.275126 2.723977 4.577613 3.554726 5.224711 4.364492 5.756680 4.577068 6.027827 4.916179 5.038900 6.394564 8.711890 8.010819 4.212100 0.000000 4.092526 7.528070 2.205997 3.305379 1.105960 2.208982 2.735880 3.452032 3.272712 3.889649 2.726104 3.554819 4.578086 4.360910 5.225339 4.575492 5.757553 4.913150 6.028645 5.041935 6.371037 8.796989 7.765675 4.210486 1.786691 0.000000 5.744025 9.428153 3.342423 2.200093 2.209473 1.104681 3.301419 3.913139 2.731117 3.443859 4.572276 4.394092 5.253470 3.519623 4.543443 4.920071 6.031321 4.559296 5.740044 6.967522 8.119880 10.558496 9.802098 2.544673 2.945881 2.342541 0.000000 5.746713 9.413182 3.341110 2.200094 2.209715 1.104654 3.913824 3.297908 3.444384 2.729034 4.570801 5.254697 4.389658 4.544130 3.517910 6.032570 4.916069 5.741172 4.556397 6.965006 8.137701 10.487045 9.997109 2.545093 2.343397 2.946634 1.785945 0.000000 2.117599 5.121940 2.174729 4.650774 2.728886 4.184273 2.839729 3.535354 4.141134 4.644002 1.114201 2.972279 4.142466 5.190472 5.934816 4.315987 5.553408 5.260164 6.314129 2.692262 4.063515 6.445732 5.307157 5.732281 3.038772 2.459667 4.597556 4.931706 0.000000 2.118822 5.087163 2.175161 4.651969 2.738895 4.190702 3.536449 2.832215 4.645204 4.136909 1.113855 4.144146 2.957120 5.936255 5.183721 5.555263 4.301353 6.316025 5.249004 2.681044 4.091080 6.318386 5.656764 5.733364 2.468368 3.055663 4.941595 4.601930 1.799049 0.000000 2.492380 5.201409 2.893351 4.641287 4.003330 4.888026 2.173834 4.026478 3.443355 4.826145 2.711512 1.093750 4.771796 3.932509 6.074260 2.183402 6.033338 3.447740 6.593479 3.354773 3.911145 6.210570 5.361533 5.575099 4.787646 3.827753 5.142194 5.890642 2.498656 3.812435 0.000000 2.520645 5.141470 2.893667 4.641992 4.002966 4.886336 4.028246 2.174769 4.828250 3.443977 2.711256 4.774562 1.093764 6.077395 3.932643 6.037020 2.182501 6.597498 3.447126 3.351765 4.018582 5.899803 6.235053 5.575563 3.825952 4.788802 5.890051 5.137370 3.812343 2.479314 4.635551 0.000000 6.405682 9.820526 4.650390 2.863551 4.829954 3.935292 3.451442 4.830008 2.175587 4.012413 5.998323 3.935902 6.077752 1.096669 4.744376 3.446601 6.582647 2.185800 6.015264 7.799742 8.360920 10.594120 10.280567 2.579524 5.834293 5.078882 3.745360 4.717112 6.183986 6.819241 5.029087 6.830494 0.000000 6.415232 9.787162 4.650424 2.864199 4.831646 3.935554 4.829587 3.451403 4.012418 2.175762 5.998240 6.076763 3.935963 4.744291 1.096660 6.581566 3.446672 6.014746 2.185741 7.797368 8.409151 10.413428 10.757365 2.579780 5.083104 5.834980 4.716814 3.745082 6.817998 6.178936 6.827609 5.029224 4.604321 0.000000 4.894500 7.137604 4.808053 5.431772 5.668820 6.000308 3.435279 5.737585 3.914326 6.028712 5.116165 2.179503 6.664695 3.443039 7.159579 1.096149 7.705066 2.177450 7.926022 5.736695 5.919898 7.886518 7.144894 6.012548 6.670210 5.410555 5.921901 7.089755 4.852373 6.228853 2.512837 6.769003 4.351312 7.624943 0.000000 4.918110 7.053888 4.807112 5.431851 5.668864 5.998327 5.737053 3.435178 6.029182 3.914413 5.114727 6.664232 2.179504 7.160938 3.443203 7.705529 1.096143 7.927510 2.177546 5.730947 6.046807 7.430752 8.343831 6.012419 5.411371 6.670973 7.088154 5.917248 6.226858 4.835400 6.765320 2.511436 7.626531 4.351385 8.517575 0.000000 6.428876 9.247564 5.456097 4.785050 5.987763 5.647170 3.925909 6.041193 3.435056 5.726113 6.363370 3.448592 7.176155 2.182031 6.641004 2.179626 7.926261 1.096020 7.693521 7.592337 7.889979 9.943315 9.455176 4.900582 7.079792 5.909234 5.382337 6.644392 6.289388 7.402255 4.351784 7.640708 2.518373 6.744261 2.506980 8.872457 0.000000 6.446178 9.182094 5.455387 4.785325 5.988846 5.646199 6.040241 3.925596 5.726107 3.435043 6.362343 7.174715 3.448396 6.641458 2.182074 7.925262 2.179445 7.693585 1.096016 7.587443 7.984256 9.584871 10.388485 4.900599 5.912516 7.080693 6.643228 5.379665 7.400237 6.277638 7.636429 4.350825 6.745079 2.518375 8.870770 2.506845 8.502528 0.000000 2.133790 2.720028 4.143603 6.716992 5.142759 6.559731 5.075678 4.590718 6.387488 6.010821 2.741674 5.103645 4.151426 7.486765 6.877005 6.429239 5.329777 7.504035 6.587627 1.111285 2.178946 3.985373 3.448528 7.800984 4.979060 5.309613 7.283491 7.046136 3.121201 2.510779 4.326170 3.154811 8.480542 7.950180 6.771247 5.452054 8.508808 7.503217 0.000000 2.119783 2.854242 4.092782 6.683897 5.055789 6.491109 4.592529 5.030999 6.010914 6.350660 2.662256 4.200604 5.056100 6.903986 7.452104 5.402933 6.387627 6.645657 7.467089 1.112692 2.207550 4.276150 2.884357 7.772622 5.191640 4.892286 6.984507 7.197205 2.433959 2.992527 3.221974 4.274683 7.972533 8.449364 5.551393 6.730311 7.573638 8.474052 1.803221 0.000000 2.646926 2.172736 4.949462 7.144745 6.362073 7.499519 4.965873 5.465979 6.246003 6.648221 4.004083 4.277818 5.300262 6.856635 7.531731 5.127573 6.374956 6.372623 7.411343 2.174025 1.119600 2.875942 2.722284 8.126434 6.712171 6.427671 8.058789 8.286594 4.188321 4.605763 3.372487 4.598229 7.899167 8.488656 5.060664 6.596238 7.142822 8.298534 3.099209 2.531618 0.000000 2.562205 2.110218 4.876911 7.049009 6.322865 7.440283 5.296260 4.943976 6.483771 6.199875 3.963909 5.059866 4.338122 7.319727 6.842503 6.095508 5.214738 7.149563 6.415317 2.142996 1.105205 2.562038 3.402846 8.025027 6.449612 6.649693 8.201335 8.039162 4.541551 4.229610 4.346230 3.487136 8.285827 7.869255 6.285136 5.204267 8.017632 7.201550 2.512905 3.090175 1.787905 0.000000 4.815442 2.122694 7.169779 9.329716 8.570938 9.725670 7.598451 7.152219 8.773872 8.391311 6.156893 7.252986 6.342928 9.544400 8.875459 8.170134 6.970291 9.270905 8.233571 3.986836 2.680916 1.104300 3.398385 10.282344 8.596332 8.869672 10.503775 10.273285 6.639153 6.255757 6.460554 5.426831 10.498582 9.897080 8.185095 6.659372 10.053699 8.856355 4.035094 4.699440 3.247597 2.315693 0.000000 5.138927 2.180449 7.546846 9.701400 8.976581 10.129844 7.668212 7.796132 8.882131 8.991564 6.530079 7.002687 7.262528 9.446751 9.638186 7.706706 8.050273 8.912629 9.209971 4.285096 2.799971 1.119907 2.790620 10.649323 9.182018 9.105802 10.767366 10.831029 6.782437 6.874181 6.127210 6.423612 10.442544 10.614773 7.485935 7.924642 9.571723 9.916157 4.708781 4.680261 2.778831 2.941789 1.799699 0.000000 5.755077 2.121250 8.212425 10.563037 9.510607 10.798112 8.622339 8.448335 9.907657 9.756628 6.998814 8.107227 7.754784 10.646109 10.380747 8.996783 8.527795 10.231323 9.821258 4.594644 3.404795 1.104934 2.668412 11.568272 9.519870 9.633633 11.488969 11.393232 7.240108 7.078179 7.168981 6.771684 11.661816 11.420989 8.859519 8.261202 10.982546 10.505205 4.627530 4.952173 3.871213 3.585569 1.787508 1.798851 0.000000 4.701629 2.176775 6.995786 9.380495 8.169966 9.481680 7.067608 7.751285 8.428206 9.006356 5.761726 6.202704 7.582527 8.978808 9.975208 6.932458 8.714377 8.310289 9.843523 3.590786 2.797261 2.801458 1.120773 10.402891 8.423130 7.980020 9.919271 10.278593 5.566837 6.182903 5.141201 6.736901 10.059996 10.954044 6.589253 8.842818 8.981858 10.740974 4.198547 3.286995 2.578818 3.744317 3.818676 2.685127 3.133531 0.000000 4.139549 2.132896 6.318152 8.889884 7.275558 8.724500 6.713185 7.160665 8.132746 8.504080 4.886867 6.092921 6.983956 8.899677 9.527779 7.085817 8.203028 8.437116 9.393555 2.780663 2.740750 3.402577 1.103449 9.969598 7.350112 7.041507 9.183836 9.422425 4.609089 5.068537 5.018973 6.066317 9.988047 10.548802 6.952634 8.345183 9.248315 10.333815 3.080500 2.237448 3.048186 3.772428 4.232435 3.823514 3.650761 1.799733 0.000000 5.440140 2.118879 7.798897 10.334909 8.875315 10.296416 8.179671 8.446551 9.576040 9.803644 6.402682 7.524763 8.058884 10.302884 10.696194 8.432231 9.126697 9.787119 10.390244 4.056631 3.416955 2.648230 1.104524 11.399986 8.911999 8.733009 10.821810 10.966543 6.279283 6.522795 6.459883 7.073367 11.383024 11.738320 8.209488 9.088799 10.544094 11.240274 4.199981 3.848952 3.751012 4.216565 3.645059 3.082454 2.392080 1.800458 1.781802 0.000000 0.3756755 0.1590666 0.1307348 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= 271 271 271 271 271 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 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= 17766 NPrTT= 89811 LenC2= 15458 LenP2D= 48391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.17D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.523346195890 -943.655318420927 -0.131972225038 -943.877800109378 -0.222481688450 -943.879347485461 -0.001547376083 -943.886124641439 -0.006777155978 -943.886582684707 -0.000458043268 -943.886631565390 -0.000048880683 -943.886636510208 -0.000004944818 -943.886347087280 0.000289422928 -943.886347526337 -0.000000439057 -943.886347446457 0.000000079879 -943.886347912696 -0.000000466238 -943.886347920574 -0.000000007878 -943.886347921110 -0.000000000535 -943.886347921304 -0.000000000195 -943.886347921319 -0.000000000015 -943.886347921 16 9.401549141550e+02 -6.052218481078e+03 2.239525051815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 4160749568 MDV= 3386654333 LenX= 3386654333 LenY= 3386575492 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44190069e-01 3.02536806e-01 -5.28638792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002695957 -0.002495812 0.030843959 0.009684861 -0.004305227 -0.003232321 -0.001746564 -0.000692614 -0.001676136 0.008164956 -0.000660113 0.002734260 -0.005481513 0.000527808 -0.003703849 -0.000750902 -0.000012703 -0.010434002 -0.006417646 -0.013556266 -0.003650292 -0.004579596 0.014725890 -0.003136101 0.000232668 -0.013916131 -0.005529311 0.002536740 0.013663768 -0.005315343 -0.020811111 0.002337562 -0.001299993 0.007300658 0.004338727 -0.004444873 0.006817639 -0.003440717 -0.004423155 -0.005826442 -0.000510082 0.000244433 -0.005809601 0.001611722 0.000322186 0.001133019 0.009777729 0.004388224 -0.000083298 -0.010073527 0.004264760 0.002796232 0.012681884 0.007422820 0.000761622 -0.013143358 0.006820367 0.005752799 -0.000175263 0.001190762 -0.009658970 -0.008956228 -0.002674948 0.003557997 -0.010027247 -0.000711708 0.012034801 -0.004919269 -0.009798054 -0.005376264 0.000437338 0.001609349 0.003536443 -0.005313417 -0.001184019 0.004441132 0.004650222 -0.000999823 -0.003102169 0.004835730 0.000451103 -0.003912232 -0.004170300 0.000332743 -0.000119644 0.008862785 -0.008623465 -0.001609752 -0.008900711 -0.007629167 0.005918911 -0.004764908 -0.001674256 0.006697278 0.002822892 -0.001595205 -0.007398451 -0.000570429 0.001659293 -0.007110365 0.001757059 0.001695589 0.004014937 0.004509096 0.002026155 0.003194534 -0.005191315 0.001899081 -0.001549383 0.005209998 0.003991217 -0.002373588 -0.004992329 0.003801124 0.006271714 -0.007965253 -0.005899178 0.006998911 0.007164308 -0.007877263 -0.003728886 0.013406046 0.005490990 -0.000201212 -0.005279942 0.002091420 -0.003634254 -0.004019035 0.003272939 -0.000034487 0.011595445 0.009384147 0.005357612 0.000402076 -0.002666510 -0.004094027 0.013869744 0.004092768 -0.004884848 0.000132403 -0.004177002 0.005785696 -0.001268036 0.002326285 0.030843959 0.006586605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.900910551659 -943.900926797631 -0.000016245971 -943.900926712395 0.000000085235 -943.900926925827 -0.000000213432 -943.900926930980 -0.000000005153 -943.900926933627 -0.000000002647 -943.900926933714 -0.000000000087 -943.900926933770 -0.000000000056 -943.900926934 8 9.389470880979e+02 -5.995504162531e+03 2.211949674999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 4160749568 MDV= 3386654333 LenX= 3386654333 LenY= 3386575492 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761504 -13.990222 -9.943671 -9.939221 -9.923499 -9.916077 -9.910431 -9.909388 -9.908981 -9.901339 -9.901265 -9.900807 -9.900746 -9.900504 -9.897984 -9.895868 -9.895752 -9.895403 -9.895329 -9.894689 -9.894549 -9.892144 -9.892057 -0.932486 -0.834596 -0.807948 -0.762248 -0.737018 -0.716595 -0.676906 -0.664493 -0.664321 -0.658929 -0.645423 -0.635520 -0.605642 -0.573684 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.251238 -0.050003 0.066909 -0.592878 -0.513564 -0.453240 0.303258 0.307462 0.377929 0.380676 -0.483397 -0.388049 -0.397758 -0.498549 -0.498576 -0.270047 -0.267634 -0.239740 -0.239027 -0.269817 -0.399963 -0.631892 -0.654336 0.244201 0.231264 0.230552 0.234517 0.234812 0.205012 0.207010 0.261314 0.262451 0.248831 0.248818 0.223393 0.224652 0.226236 0.226559 0.206513 0.203766 0.192132 0.240778 0.231429 0.193239 0.228593 0.196670 0.236904 0.223825 0.00000 -9.91608 -9.91043 -9.90939 -9.90898 -9.90134 -9.90127 -9.90081 -9.90075 -9.90050 -9.89798 -9.89587 -9.89575 -9.89540 -9.89533 -9.89469 -9.89455 -9.89214 -9.89206 -0.93249 -0.83460 -0.80795 -0.76225 -0.73702 -0.71660 -0.67691 -0.66449 -0.66432 -0.65893 -0.64542 -0.63552 -0.60564 -0.57368 -0.56525 -0.53938 -0.53068 -0.52802 -0.51935 -0.51039 -0.47035 -0.46438 -0.44715 -0.43894 -0.43227 -0.41725 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-0.46674 -0.36434 0.53752 -0.41240 0.01911 0.24229 0.30836 0.02238 -0.27257 0.09731 -0.12626 0.17939 -0.00954 0.00830 0.06276 -0.00895 0.03058 -0.10768 0.14697 0.17638 -0.26645 0.03976 -0.02998 -0.04135 0.15267 -0.66927 0.11158 -0.01276 0.33441 -0.12209 0.22414 -0.45382 0.36963 0.19406 -0.20815 0.00330 -1.11690 -0.15009 -0.26937 0.47830 0.27663 0.17890 0.34574 0.40953 -0.11534 -0.38668 -0.22274 0.00439 -0.85573 0.21356 -0.22429 0.15424 0.11766 -0.15559 0.56955 -0.38260 0.10521 0.74738 1.76247 0.09398 -0.50050 -0.20258 -0.50642 -0.09062 0.13167 -0.99348 -0.21282 -0.06420 0.03654 -0.41070 -0.10230 0.05257 -0.22218 0.04293 -0.19095 0.03956 -0.10454 0.01018 0.23314 0.01539 -0.10385 -0.00113 -0.07187 -0.01422 0.00163 -0.04992 -0.01283 0.05742 -0.03032 0.10794 0.07050 -0.01752 0.01333 -0.02572 0.01008 0.00083 -0.00132 0.00043 -0.00257 0.00041 -0.00098 -0.00079 0.00136 0.00348 0.03121 -0.01227 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13238 0.85936 0.94007 0.93945 0.94903 1.35749 1.10399 0.17807 0.46442 0.35771 1.15940 0.83096 0.83275 0.72468 0.88954 1.10100 1.01770 0.07176 0.26741 0.19488 1.17430 0.81367 0.71627 0.62436 0.87042 0.87196 0.85826 -0.01585 0.06894 -0.00975 1.17426 0.81387 0.71513 0.72353 0.91418 0.87109 0.85948 0.23066 0.15031 0.13800 1.17434 0.81414 0.72233 0.64674 0.84672 0.93011 0.86145 0.10130 0.22911 0.14806 1.17434 0.81418 0.72492 0.63112 0.86804 0.93261 0.84025 0.13443 0.23142 0.08720 1.17437 0.81374 0.75137 0.41489 0.91402 0.86922 0.80685 -0.10962 -0.01723 0.08413 1.17437 0.81374 0.75137 0.41501 0.90731 0.87501 0.80808 -0.09630 -0.02834 0.08048 1.17437 0.81379 0.75314 0.38980 0.90160 0.87922 0.81207 -0.17380 -0.02968 0.10039 1.17437 0.81379 0.75315 0.38944 0.90122 0.87816 0.81358 -0.16806 -0.03252 0.09739 1.17440 0.81403 0.73789 0.68738 0.82588 0.95731 0.80636 0.06394 0.26109 0.11355 1.17437 0.81398 0.75150 0.56874 0.94117 0.88018 0.79929 0.21022 0.04682 0.20730 1.17437 0.81398 0.75142 0.56926 0.93724 0.88229 0.80117 0.20573 0.05464 0.20537 1.17437 0.81403 0.74952 0.56269 0.92714 0.88482 0.80827 0.22125 0.11664 0.22046 1.17437 0.81403 0.74950 0.56272 0.92361 0.88692 0.80970 0.22531 0.11444 0.21889 1.17441 0.81412 0.75222 0.53946 0.91190 0.89138 0.80242 0.04015 0.14066 0.19413 1.17441 0.81412 0.75228 0.53959 0.90594 0.89586 0.80384 0.03127 0.15149 0.19193 1.17441 0.81415 0.75386 0.53103 0.90593 0.89212 0.80609 -0.00674 0.14328 0.22287 1.17441 0.81415 0.75388 0.53091 0.90377 0.89253 0.80781 0.01082 0.12663 0.22180 1.17443 0.81413 0.74648 0.60659 0.71841 0.95694 0.90538 0.01724 0.20138 0.10937 1.17434 0.81416 0.73308 0.63025 0.79212 0.94732 0.89097 0.03215 0.23720 0.11549 1.17431 0.81434 0.73495 0.68120 0.90520 0.92738 0.83847 0.19521 0.20755 0.13265 1.17430 0.81434 0.73406 0.68908 0.91798 0.84955 0.90649 0.20103 0.14584 0.18303 0.51694 0.24369 0.51484 0.26145 0.51487 0.26161 0.51544 0.25460 0.51543 0.25430 0.51420 0.28578 0.51412 0.28629 0.51612 0.22096 0.51635 0.21989 0.51702 0.24392 0.51701 0.24391 0.51656 0.26373 0.51648 0.26310 0.51655 0.26142 0.51653 0.26132 0.51301 0.28014 0.51724 0.29490 0.50958 0.29935 0.51345 0.25950 0.51370 0.25780 0.50903 0.30178 0.51322 0.26629 0.50794 0.30363 0.51570 0.26058 0.51309 0.26456 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.281985 -0.090094 0.027430 -0.590511 -0.474298 -0.438517 0.298262 0.299256 0.379117 0.379481 -0.441815 -0.393572 -0.395460 -0.479181 -0.479494 -0.260857 -0.260735 -0.236994 -0.236712 -0.250353 -0.367072 -0.611251 -0.615702 0.239367 0.223706 0.223518 0.229957 0.230269 0.200021 0.199590 0.262922 0.263757 0.239061 0.239078 0.219715 0.220413 0.222034 0.222145 0.206855 0.187854 0.191069 0.227048 0.228499 0.189191 0.220495 0.188423 0.223715 0.222356 0.00000 3.29327556e-01 2.20125622e-01 -5.52681931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8371 0.5595 -1.4048 1.7283 -119.7623 -134.6051 -135.5422 3.2191 -0.0095 -1.4221 10.2076 -4.6352 -5.5723 3.2191 -0.0095 -1.4221 -32.1497 -9.3428 -8.4755 -15.0768 19.1854 28.7889 -12.9030 -3.6415 34.4237 -7.5634 -7296.0853 -2820.5846 -1128.8359 120.7207 22.4236 36.3374 40.6889 -1.3348 30.8015 -1819.6293 -1475.3282 -641.0542 -40.1397 -53.4609 11.5885 0 -943.9009269 8.296E-9 4.298E-6 7.5890804,-3.4461914,-4.142889,2.3933124,-0.0070589,-1.0572682 C01 [X(C21H25N1O1)] 0.3293276 0.2201256 -0.5526819 @ 0.000007245 0.000004083 0.000010421 0.000007522 0.000003315 0.000005141 0.000002306 0.000007173 0.000003653 -0.000003481 0.000002094 -0.000000208 -0.000004829 -0.000001738 0.000001178 0.000003376 0.000002372 0.000005993 0.000001160 -0.000001733 0.000001166 -0.000002351 -0.000002610 -0.000004180 0.000004578 0.000003271 -0.000005532 0.000006812 0.000001018 0.000004343 -0.000012084 -0.000007054 -0.000017376 -0.000002026 -0.000010320 -0.000000698 -0.000002301 0.000007387 -0.000001042 -0.000001881 0.000003584 -0.000001167 -0.000002664 0.000004622 0.000005439 0.000006609 0.000003726 -0.000004736 0.000004440 0.000000668 0.000003014 -0.000002551 0.000002106 0.000000688 -0.000006896 0.000002314 0.000002839 -0.000003892 -0.000003167 -0.000007730 0.000001795 -0.000003795 -0.000003752 -0.000008378 0.000003716 -0.000013912 -0.000007475 -0.000005843 0.000009604 0.000000773 0.000003782 0.000000132 -0.000000661 -0.000001563 -0.000001218 0.000001086 -0.000001509 0.000000021 -0.000001424 0.000001547 -0.000002406 -0.000002124 0.000001103 -0.000000022 0.000001533 -0.000002918 0.000001281 0.000000143 -0.000001374 0.000003987 0.000001296 0.000006041 -0.000002362 -0.000000695 -0.000004922 0.000001848 0.000001216 0.000003586 -0.000001649 -0.000001416 0.000003366 0.000001115 0.000001931 0.000001645 -0.000001784 -0.000002516 0.000001301 0.000004559 0.000004172 0.000003785 -0.000001481 -0.000000709 0.000001874 0.000003754 0.000002103 -0.000002952 0.000002339 -0.000001684 -0.000001389 0.000003235 0.000003043 -0.000002110 0.000001558 -0.000004194 0.000000393 0.000002049 0.000001466 -0.000004253 0.000002407 0.000002502 -0.000002309 0.000001388 0.000001372 -0.000005866 0.000001593 0.000001983 -0.000004540 -0.000002676 0.000002892 -0.000004797 -0.000005340 0.000002877 -0.000003111 -0.000005472 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,6,5,21,20,11,4,9,10,7,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s4;s5;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000029329 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,6,5,21,20,11,4,9,10,7,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s4;s5;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11319.inp" -scrdir="/scratch/" chk=000029329-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 000029329 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000026 0.089456 0.020330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.347539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.7064268777 280 652 280 83 83 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,6,5,21,20,11,4,9,10,7,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s4;s5;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743559 0.000000 2.468369 6.202125 0.000000 4.930658 8.644203 2.644672 0.000000 3.843215 7.455582 1.590360 2.555824 0.000000 5.060627 8.779539 2.595737 1.574518 1.561960 0.000000 3.059961 6.640668 1.538638 2.467542 2.486855 2.909539 0.000000 3.071627 6.615230 1.538126 2.467290 2.486753 2.907979 2.479113 0.000000 4.380194 7.978393 2.475184 1.523874 2.881820 2.478125 1.422848 2.853910 0.000000 4.387960 7.956816 2.475017 1.523920 2.882575 2.477357 2.853659 1.422721 2.468533 0.000000 1.466174 4.933149 1.532196 4.175528 2.523521 3.918735 2.591582 2.591234 3.850693 3.850537 0.000000 3.089817 6.163442 2.636603 3.787101 3.637608 4.205335 1.409419 3.678649 2.451006 4.183488 3.044467 0.000000 3.110707 6.111100 2.635622 3.786940 3.637262 4.203356 3.678293 1.409346 4.183819 2.451009 3.043228 4.656823 0.000000 5.400602 8.778821 3.800024 2.610375 4.172950 3.605161 2.457810 4.185094 1.407927 3.661374 5.043804 2.839246 5.442058 0.000000 5.412035 8.741522 3.799771 2.610659 4.174256 3.604683 4.184463 2.457688 3.661252 1.407974 5.043465 5.441046 2.839316 4.627399 0.000000 4.419349 7.171215 3.906111 4.336174 4.726272 4.952134 2.443011 4.785610 2.818233 4.979967 4.459557 1.416737 5.815032 2.450918 6.132229 0.000000 4.440194 7.104267 3.905281 4.336258 4.726684 4.950519 4.784953 2.442897 4.980216 2.818316 4.458387 5.814332 1.416735 6.133136 2.451066 6.829417 0.000000 5.415565 8.421023 4.360720 3.883609 4.944766 4.713810 2.829910 4.992048 2.441107 4.774464 5.288652 2.456776 6.148528 1.416598 5.793553 1.413908 6.970222 0.000000 5.432165 8.363569 4.360000 3.883714 4.945731 4.712710 4.991080 2.829599 4.774329 2.441026 5.287719 6.147203 2.456667 5.793826 1.416589 6.969303 1.413913 6.820267 0.000000 1.469219 2.506141 3.792113 6.353448 4.959495 6.326431 4.423287 4.421738 5.793628 5.792159 2.436461 4.218462 4.214615 6.763895 6.761178 5.476919 5.472037 6.629136 6.624794 0.000000 2.404973 1.481817 4.867564 7.223901 6.227181 7.462379 5.223403 5.266217 6.531636 6.565216 3.746275 4.796554 4.882961 7.331315 7.386797 5.839824 5.942889 7.031188 7.116239 1.535225 0.000000 4.822208 1.477907 7.272062 9.553177 8.634954 9.864714 7.616247 7.482338 8.873004 8.758146 6.143758 7.107690 6.834608 9.589519 9.388875 7.985781 7.626896 9.188876 8.878334 3.800294 2.452495 0.000000 4.425037 1.478196 6.780848 9.286598 7.900708 9.288948 7.096691 7.468393 8.489753 8.801125 5.426717 6.423275 7.170632 9.199892 9.732521 7.337592 8.290224 8.686937 9.503815 3.101760 2.471053 2.444293 0.000000 5.996393 9.684150 3.747835 1.103551 3.527076 2.222949 3.424913 3.424478 2.196687 2.196364 5.279013 4.634123 4.633790 2.772430 2.772279 4.928917 4.928757 4.178089 4.177891 7.433311 8.247177 10.541025 10.344500 0.000000 4.097175 7.509875 2.205116 3.306802 1.105942 2.209321 3.451755 2.736291 3.889566 3.275127 2.723977 4.577613 3.554726 5.224710 4.364492 5.756680 4.577068 6.027827 4.916179 5.038900 6.394564 8.711890 8.010819 4.212100 0.000000 4.092526 7.528071 2.205997 3.305379 1.105960 2.208982 2.735880 3.452031 3.272711 3.889649 2.726105 3.554819 4.578085 4.360910 5.225339 4.575492 5.757552 4.913151 6.028645 5.041935 6.371038 8.796989 7.765675 4.210486 1.786691 0.000000 5.744024 9.428153 3.342423 2.200092 2.209473 1.104680 3.301418 3.913138 2.731116 3.443859 4.572276 4.394092 5.253469 3.519622 4.543442 4.920071 6.031321 4.559296 5.740044 6.967522 8.119880 10.558495 9.802098 2.544672 2.945881 2.342541 0.000000 5.746713 9.413182 3.341110 2.200094 2.209715 1.104654 3.913823 3.297907 3.444383 2.729034 4.570801 5.254696 4.389658 4.544130 3.517911 6.032570 4.916069 5.741172 4.556397 6.965006 8.137701 10.487045 9.997108 2.545094 2.343397 2.946633 1.785945 0.000000 2.117599 5.121940 2.174729 4.650775 2.728887 4.184274 2.839730 3.535354 4.141134 4.644003 1.114201 2.972279 4.142466 5.190472 5.934817 4.315987 5.553408 5.260165 6.314130 2.692262 4.063515 6.445732 5.307156 5.732281 3.038773 2.459668 4.597556 4.931706 0.000000 2.118822 5.087163 2.175161 4.651969 2.738896 4.190703 3.536449 2.832215 4.645204 4.136910 1.113855 4.144146 2.957119 5.936255 5.183721 5.555262 4.301353 6.316026 5.249004 2.681044 4.091080 6.318386 5.656764 5.733364 2.468368 3.055663 4.941595 4.601930 1.799049 0.000000 2.492380 5.201410 2.893351 4.641287 4.003330 4.888027 2.173835 4.026478 3.443355 4.826145 2.711512 1.093750 4.771796 3.932509 6.074261 2.183401 6.033337 3.447740 6.593479 3.354773 3.911145 6.210570 5.361534 5.575098 4.787646 3.827753 5.142193 5.890642 2.498657 3.812435 0.000000 2.520646 5.141470 2.893668 4.641992 4.002967 4.886337 4.028246 2.174770 4.828251 3.443977 2.711256 4.774563 1.093764 6.077395 3.932644 6.037020 2.182501 6.597499 3.447126 3.351765 4.018582 5.899803 6.235053 5.575564 3.825952 4.788803 5.890051 5.137370 3.812344 2.479314 4.635552 0.000000 6.405682 9.820526 4.650391 2.863552 4.829955 3.935292 3.451442 4.830007 2.175587 4.012412 5.998323 3.935902 6.077752 1.096670 4.744376 3.446601 6.582646 2.185800 6.015264 7.799742 8.360920 10.594120 10.280567 2.579524 5.834293 5.078882 3.745360 4.717112 6.183987 6.819241 5.029087 6.830495 0.000000 6.415232 9.787162 4.650424 2.864198 4.831646 3.935555 4.829586 3.451402 4.012418 2.175761 5.998240 6.076763 3.935963 4.744291 1.096659 6.581566 3.446672 6.014746 2.185742 7.797368 8.409151 10.413428 10.757365 2.579780 5.083104 5.834980 4.716813 3.745082 6.817998 6.178935 6.827609 5.029224 4.604320 0.000000 4.894500 7.137605 4.808054 5.431773 5.668821 6.000308 3.435281 5.737585 3.914326 6.028712 5.116165 2.179504 6.664696 3.443040 7.159580 1.096149 7.705066 2.177451 7.926023 5.736696 5.919898 7.886518 7.144894 6.012548 6.670210 5.410556 5.921901 7.089755 4.852374 6.228854 2.512837 6.769004 4.351312 7.624943 0.000000 4.918111 7.053889 4.807112 5.431851 5.668864 5.998327 5.737052 3.435178 6.029182 3.914412 5.114727 6.664232 2.179504 7.160937 3.443203 7.705529 1.096143 7.927510 2.177545 5.730947 6.046807 7.430752 8.343831 6.012418 5.411371 6.670972 7.088153 5.917248 6.226858 4.835400 6.765320 2.511436 7.626530 4.351384 8.517575 0.000000 6.428876 9.247565 5.456098 4.785050 5.987763 5.647170 3.925910 6.041192 3.435056 5.726113 6.363370 3.448592 7.176155 2.182031 6.641004 2.179626 7.926260 1.096019 7.693521 7.592337 7.889980 9.943315 9.455176 4.900581 7.079791 5.909235 5.382336 6.644392 6.289388 7.402255 4.351784 7.640708 2.518374 6.744261 2.506980 8.872456 0.000000 6.446178 9.182095 5.455387 4.785325 5.988846 5.646200 6.040241 3.925596 5.726107 3.435043 6.362343 7.174716 3.448396 6.641458 2.182074 7.925262 2.179445 7.693586 1.096016 7.587444 7.984256 9.584871 10.388485 4.900599 5.912516 7.080692 6.643227 5.379665 7.400238 6.277638 7.636429 4.350825 6.745079 2.518375 8.870771 2.506845 8.502529 0.000000 2.133790 2.720027 4.143602 6.716992 5.142760 6.559732 5.075678 4.590719 6.387489 6.010821 2.741673 5.103645 4.151426 7.486765 6.877006 6.429239 5.329778 7.504035 6.587627 1.111285 2.178945 3.985372 3.448527 7.800984 4.979060 5.309613 7.283491 7.046136 3.121201 2.510779 4.326170 3.154812 8.480542 7.950180 6.771247 5.452055 8.508808 7.503218 0.000000 2.119783 2.854241 4.092782 6.683897 5.055789 6.491110 4.592529 5.030999 6.010915 6.350660 2.662256 4.200605 5.056100 6.903986 7.452104 5.402933 6.387627 6.645658 7.467089 1.112691 2.207550 4.276150 2.884357 7.772622 5.191640 4.892286 6.984507 7.197205 2.433959 2.992526 3.221975 4.274683 7.972534 8.449364 5.551394 6.730311 7.573639 8.474053 1.803221 0.000000 2.646926 2.172737 4.949461 7.144746 6.362074 7.499519 4.965873 5.465979 6.246003 6.648221 4.004083 4.277818 5.300261 6.856634 7.531731 5.127573 6.374956 6.372623 7.411343 2.174025 1.119601 2.875942 2.722285 8.126434 6.712172 6.427671 8.058788 8.286593 4.188321 4.605763 3.372487 4.598229 7.899167 8.488656 5.060664 6.596238 7.142822 8.298535 3.099208 2.531619 0.000000 2.562205 2.110219 4.876911 7.049010 6.322866 7.440284 5.296261 4.943977 6.483772 6.199875 3.963909 5.059867 4.338122 7.319727 6.842503 6.095508 5.214738 7.149564 6.415317 2.142996 1.105205 2.562038 3.402846 8.025027 6.449613 6.649694 8.201335 8.039162 4.541551 4.229610 4.346230 3.487137 8.285827 7.869255 6.285136 5.204268 8.017632 7.201551 2.512905 3.090175 1.787905 0.000000 4.815442 2.122694 7.169778 9.329716 8.570937 9.725670 7.598451 7.152219 8.773872 8.391310 6.156892 7.252986 6.342928 9.544400 8.875459 8.170133 6.970290 9.270905 8.233571 3.986836 2.680915 1.104300 3.398385 10.282344 8.596332 8.869672 10.503774 10.273284 6.639153 6.255756 6.460554 5.426831 10.498582 9.897079 8.185095 6.659372 10.053699 8.856355 4.035093 4.699440 3.247597 2.315693 0.000000 5.138927 2.180449 7.546846 9.701400 8.976581 10.129844 7.668213 7.796133 8.882132 8.991564 6.530079 7.002687 7.262528 9.446751 9.638186 7.706706 8.050274 8.912630 9.209971 4.285096 2.799971 1.119907 2.790619 10.649323 9.182018 9.105802 10.767365 10.831029 6.782436 6.874181 6.127211 6.423612 10.442544 10.614773 7.485935 7.924642 9.571723 9.916158 4.708780 4.680261 2.778831 2.941789 1.799700 0.000000 5.755076 2.121249 8.212425 10.563037 9.510607 10.798113 8.622339 8.448336 9.907658 9.756628 6.998813 8.107228 7.754784 10.646109 10.380747 8.996783 8.527795 10.231323 9.821257 4.594644 3.404795 1.104934 2.668412 11.568272 9.519870 9.633633 11.488969 11.393231 7.240108 7.078178 7.168981 6.771683 11.661816 11.420988 8.859520 8.261202 10.982546 10.505205 4.627529 4.952173 3.871213 3.585569 1.787508 1.798851 0.000000 4.701629 2.176775 6.995786 9.380496 8.169966 9.481681 7.067609 7.751285 8.428206 9.006357 5.761726 6.202705 7.582527 8.978808 9.975209 6.932458 8.714377 8.310289 9.843523 3.590786 2.797261 2.801458 1.120773 10.402891 8.423130 7.980021 9.919270 10.278593 5.566837 6.182903 5.141202 6.736901 10.059996 10.954044 6.589253 8.842818 8.981858 10.740975 4.198547 3.286995 2.578818 3.744317 3.818677 2.685126 3.133531 0.000000 4.139549 2.132896 6.318151 8.889884 7.275559 8.724501 6.713185 7.160666 8.132746 8.504080 4.886867 6.092921 6.983956 8.899677 9.527779 7.085817 8.203028 8.437117 9.393555 2.780663 2.740751 3.402577 1.103450 9.969598 7.350112 7.041508 9.183836 9.422425 4.609088 5.068536 5.018973 6.066317 9.988047 10.548802 6.952634 8.345183 9.248315 10.333815 3.080500 2.237448 3.048187 3.772428 4.232435 3.823514 3.650761 1.799733 0.000000 5.440140 2.118878 7.798896 10.334909 8.875316 10.296417 8.179672 8.446552 9.576041 9.803644 6.402682 7.524764 8.058884 10.302885 10.696194 8.432231 9.126697 9.787120 10.390244 4.056631 3.416956 2.648230 1.104524 11.399986 8.911999 8.733010 10.821810 10.966543 6.279283 6.522795 6.459883 7.073367 11.383025 11.738320 8.209489 9.088799 10.544094 11.240275 4.199981 3.848952 3.751012 4.216565 3.645059 3.082453 2.392079 1.800459 1.781803 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,18,19,16,17,14,15,12,13,6,5,21,20,11,4,9,10,7,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s4;s5;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3756755 0.1590666 0.1307348 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= 17766 NPrTT= 89811 LenC2= 15458 LenP2D= 48391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.17D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.568254361578 -943.687991675243 -0.119737313665 -943.890901122865 -0.202909447622 -943.891636660657 -0.000735537792 -943.900641439322 -0.009004778666 -943.901209261252 -0.000567821930 -943.901258924822 -0.000049663570 -943.901265984148 -0.000007059326 -943.900898811824 0.000367172324 -943.900899188579 -0.000000376755 -943.900899150857 0.000000037721 -943.900899601107 -0.000000450249 -943.900899610298 -0.000000009191 -943.900899610780 -0.000000000482 -943.900899611109 -0.000000000329 -943.900899611083 0.000000000026 -943.900899611 16 9.389472303892e+02 -5.995504256969e+03 2.211949700091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189584. IVT= 258234 IEndB= 258234 NGot= 4160749568 MDV= 3386653865 LenX= 3386653865 LenY= 3386575024 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= 39340 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945390. 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= 39340 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= 1.64D-14 1.00D-09 XBig12= 3.80D+02 9.03D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.27D+02 2.02D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.13D-01 5.21D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 9.05D-05 1.08D-03. 80 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.49D-08 2.07D-05. 5 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.96D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.63D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.488 -1.541 247.563 11.341 0.296 174.370 449.437 -0.747 432.649 41.889 3.597 303.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4161.899S Wed May 3 07:32:06 2017 -18.76151 -13.99022 -9.94367 -9.93922 -9.92350 -9.91607 -9.91043 -9.90939 -9.90898 -9.90135 -9.90125 -9.90081 -9.90073 -9.90051 -9.89798 -9.89587 -9.89575 -9.89541 -9.89532 -9.89469 -9.89454 -9.89213 -9.89206 -0.93249 -0.83459 -0.80795 -0.76225 -0.73702 -0.71659 -0.67691 -0.66449 -0.66432 -0.65893 -0.64542 -0.63552 -0.60564 -0.57368 -0.56525 -0.53938 -0.53068 -0.52802 -0.51935 -0.51039 -0.47035 -0.46438 -0.44715 -0.43894 -0.43227 -0.41725 -0.40977 -0.40680 -0.40105 -0.39790 -0.39674 -0.38471 -0.38194 -0.37447 -0.37384 -0.35879 -0.35533 -0.35087 -0.34363 -0.33395 -0.33121 -0.32769 -0.32218 -0.31559 -0.31446 -0.31044 -0.30595 -0.30221 -0.29912 -0.28991 -0.28728 -0.27408 -0.26079 -0.25869 -0.21425 -0.21282 -0.21147 -0.20349 -0.19766 -0.16066 -0.03320 -0.03091 -0.01780 -0.01460 0.04074 0.07225 0.08232 0.09184 0.09905 0.10233 0.10347 0.10649 0.10702 0.11595 0.11670 0.11948 0.12241 0.12817 0.13303 0.13733 0.14301 0.14600 0.14904 0.15134 0.15302 0.15664 0.15834 0.16165 0.16796 0.17284 0.17971 0.18338 0.18744 0.19231 0.19869 0.19903 0.20483 0.20750 0.21890 0.22160 0.22487 0.22810 0.23455 0.23759 0.24687 0.25100 0.25440 0.25715 0.25979 0.26460 0.27154 0.27546 0.27766 0.28322 0.28915 0.29941 0.30206 0.30438 0.31511 0.31851 0.32513 0.32951 0.33893 0.34716 0.34849 0.35166 0.35529 0.35816 0.36187 0.36444 0.36587 0.37336 0.37922 0.37933 0.38173 0.38530 0.38976 0.39420 0.39802 0.41503 0.41860 0.42500 0.42636 0.42801 0.43103 0.43495 0.44276 0.46743 0.47163 0.47600 0.47707 0.49241 0.49608 0.49796 0.50888 0.51427 0.52296 0.52702 0.53813 0.54406 0.55674 0.57396 0.58352 0.59997 0.61463 0.61913 0.64055 0.64321 0.64825 0.65468 0.66347 0.68606 0.68729 0.69365 0.71222 0.72150 0.73979 0.75245 0.76036 0.76817 0.78745 0.81458 0.84898 0.87001 0.88294 0.89304 0.90173 0.91611 0.92374 0.93200 0.94006 0.94128 0.95745 0.96449 0.97127 0.98972 0.98992 1.00070 1.01999 1.02683 1.03567 1.04698 1.05355 1.06256 1.07683 1.08278 1.09263 1.10420 1.11829 1.12849 1.13712 1.13885 1.15144 1.16291 1.17986 1.19236 1.20849 1.22858 1.23663 1.24086 1.27362 1.28152 1.28571 1.30246 1.32809 1.35671 1.37953 1.38214 1.46220 1.48751 1.50446 1.51890 1.65077 1.81403 22.31034 22.42205 22.50448 22.52600 22.55495 22.57908 22.59293 22.59449 22.59730 22.60464 22.60504 22.64011 22.66545 22.68753 22.71779 22.72310 22.72337 22.73400 22.80271 22.82163 22.82591 31.51871 41.55702 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.281986 -0.090069 0.027304 -0.590504 -0.474342 -0.438496 0.298224 0.299377 0.379033 0.379596 -0.441784 -0.393601 -0.395447 -0.479049 -0.479575 -0.260826 -0.260763 -0.237031 -0.236705 -0.250344 -0.367062 -0.611293 -0.615660 0.239363 0.223712 0.223534 0.229955 0.230270 0.200005 0.199587 0.262918 0.263747 0.239031 0.239099 0.219700 0.220419 0.222051 0.222142 0.206864 0.187857 0.191059 0.227038 0.228507 0.189191 0.220498 0.188410 0.223702 0.222345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.281986 -0.090069 0.027304 -0.351141 -0.027095 0.021728 0.298224 0.299377 0.379033 0.379596 -0.042192 -0.130683 -0.131700 -0.240018 -0.240476 -0.041126 -0.040344 -0.014981 -0.014563 0.144376 0.051035 0.026903 0.018798 0.00000 3.23453813e-01 -2.46596830e-01 5.45077181e-01 2.57488076e+02 -1.54083400e+00 2.47563104e+02 1.13411458e+01 2.96020914e-01 1.74369530e+02 -18.0754 -9.7266 -7.1825 -0.0005 -0.0004 0.0003 4.2266 16.8868 35.2419 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 -16.3812 16.6621 35.0540 66.0579 78.4163 85.8751 120.9469 123.1266 148.5384 151.7336 164.6862 194.1229 208.2041 223.6673 235.8783 247.9348 264.5878 319.1267 332.1957 346.2352 349.6296 387.1839 404.1334 425.4977 444.2210 454.6032 472.8738 483.5102 506.8089 559.5928 572.8036 597.6710 605.5252 628.0626 696.6403 717.5403 744.5301 755.0868 758.9867 764.6620 807.4676 813.9394 814.6839 820.7231 851.0488 856.6604 872.2752 881.0730 884.0542 926.3521 940.1675 941.6732 980.5130 981.0748 1000.9694 1002.1395 1018.4653 1026.4838 1027.0117 1033.4646 1039.7972 1048.2016 1050.6548 1066.8298 1071.4144 1086.9010 1097.2331 1103.2218 1139.0650 1140.4709 1146.0022 1169.6641 1170.2322 1172.3795 1174.4561 1181.7214 1197.5441 1199.8044 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