Gaussian 09 GINC-KIMIK2099 CBGUSER 000114064 EM64L-G09RevD.01 29-Aug-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 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,14,15,19,21,9,8,13,12,16,7,10,20,11,6,17,5,4,1,2,3/CRV:5.3,6.3,11.3,14.3,15.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s6;s5;s7;s4s8;s9;s10s14;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s1;s19;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-699.inp" -scrdir="/scratch/" chk=000114064.chk nprocshared=8 mem=21GB #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 000114064 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 10 41 17 44 20 22 7 13 18 6 8 9 11 7 10 23 12 24 13 25 26 14 27 28 15 29 16 17 16 30 31 32 33 15 34 35 36 37 19 20 38 39 40 21 42 21 43 45 46 47 1.4187 0.9723 1.3628 0.9723 1.365 1.4249 1.4639 1.5138 1.4533 1.5345 1.6113 1.5488 1.5809 1.5534 1.5514 1.1007 1.521 1.1049 1.6118 1.0964 1.0976 1.5311 1.0901 1.1007 1.5343 1.0964 1.4569 1.4009 1.5617 1.0963 1.0965 1.0958 1.0982 1.5308 1.0958 1.0962 1.0969 1.0965 1.3993 1.3979 1.0959 1.0964 1.0966 1.3927 1.0865 1.3957 1.087 1.0934 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 20 7 7 13 6 6 6 8 8 9 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 13 13 25 5 5 5 14 14 27 1 1 1 6 6 15 5 5 16 7 7 7 16 16 30 4 4 4 8 8 32 9 9 9 15 15 34 10 10 10 14 14 36 11 11 12 2 2 11 4 4 4 38 38 39 16 16 21 3 3 17 19 19 20 3 3 3 45 45 46 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 41 44 22 13 18 18 8 9 11 9 11 11 7 10 23 10 23 23 6 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 6 15 29 15 29 29 16 17 17 16 30 31 30 31 31 8 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 12 19 19 11 20 20 38 39 40 39 40 40 21 42 42 17 21 21 20 43 43 45 46 47 46 47 47 107.8863 109.4514 116.9268 106.753 113.2426 112.9726 104.5813 108.6791 106.0253 109.7881 112.5447 114.595 100.0874 116.0231 107.9395 121.8427 109.7196 100.8375 110.5401 138.3185 92.3138 111.1339 94.1706 85.4841 114.7211 110.6598 109.0214 107.9617 107.483 106.6482 113.6264 114.2109 107.6823 110.4219 106.3789 103.68 115.2091 107.4021 106.874 109.2231 108.6388 109.3694 121.7566 120.2725 117.9707 104.1078 116.069 109.409 110.258 108.244 108.4759 115.329 108.227 110.4163 108.4837 107.3532 106.6867 111.6016 110.2362 109.1363 110.1558 108.9659 106.6031 111.4562 109.6896 110.2818 109.3541 108.6886 107.2695 121.8449 120.1878 117.9168 122.7914 116.4791 120.5839 113.6024 109.633 111.3456 107.3585 108.7722 105.7596 119.8989 120.5226 119.5685 120.4404 118.6884 120.8672 120.4293 119.3775 120.1835 108.2756 110.863 110.3949 108.6263 108.6234 109.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 41 41 41 44 44 22 22 20 20 20 13 13 13 18 18 18 7 7 7 18 18 18 7 7 7 13 13 13 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 8 8 9 9 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 5 5 17 17 5 5 16 16 7 7 30 30 31 31 9 9 9 34 34 34 35 35 35 11 11 12 12 2 2 11 11 16 16 42 42 3 3 17 17 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 10 10 10 17 17 20 20 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 15 29 11 20 17 21 45 46 47 6 12 24 6 12 24 8 32 33 8 32 33 38 39 40 38 39 40 7 10 23 7 10 23 7 10 23 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 16 17 16 17 16 17 4 12 24 4 12 24 4 12 24 1 15 29 1 15 29 1 15 29 16 30 31 16 30 31 16 30 31 4 32 33 4 32 33 4 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 12 19 12 19 2 20 2 20 11 19 11 19 11 19 10 36 37 10 36 37 10 36 37 21 42 21 42 3 21 3 21 20 43 20 43 19 43 19 43 176.9664 -61.1019 56.1737 175.3041 -0.3272 -90.0028 90.7113 177.4275 58.3609 -63.7833 -43.5338 135.3308 -138.8623 81.4172 -99.7183 -13.9114 -20.754 -142.4322 101.1353 -145.8693 92.4524 -23.98 -58.4449 -178.5477 64.7717 63.0747 -57.0281 -173.7087 -58.3331 168.5738 56.3642 -175.5399 51.367 -60.8426 60.8038 -72.2893 175.5011 1.1101 -121.3306 121.6777 117.5518 -4.889 -121.8807 -113.5251 124.0341 7.0424 -50.8451 -178.7446 66.7038 -164.6776 67.423 -47.1287 67.5296 -60.3698 -174.9215 -22.5673 157.6127 91.1886 -88.6315 -142.4308 37.7491 91.9727 -87.2178 -173.9817 -138.6031 42.2063 -44.5576 -21.3621 159.4473 72.6834 66.7774 -54.1684 -173.3968 -55.4081 -176.3538 64.4178 -176.9621 62.0921 -57.1363 -122.6056 116.0349 -7.0871 56.2545 -65.105 171.7729 148.9876 27.6281 -95.4939 44.4573 165.9971 -79.0641 168.3449 -70.1152 44.8236 -76.955 44.5848 159.5236 55.3039 -67.4446 175.7945 -174.8663 62.3852 -54.3757 -62.9983 174.2532 57.4923 -70.9188 167.8268 49.8973 54.6723 -66.5821 175.4884 173.4468 52.1925 -65.737 -5.3688 177.2692 174.4553 -2.9067 6.8073 -177.7354 -173.0195 2.4379 -10.2851 167.1343 114.8675 -67.713 -126.6206 50.7988 -56.8029 64.6467 -178.5469 65.9916 -172.5589 -55.7524 -177.3932 -55.9437 60.8628 1.4469 -179.7046 -176.0171 2.8314 -4.074 175.1961 -179.8082 -0.5381 0.5221 179.3833 -178.3375 0.5237 178.2682 -0.5838 -1.0145 -179.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 15279 LenP2D= 49184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.85D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00330 0.00475 0.00522 0.00630 0.00642 0.00923 0.00968 0.01061 0.01165 0.01346 0.01506 0.01617 0.01983 0.02021 0.02138 0.02151 0.02159 0.02168 0.02186 0.02224 0.02372 0.02490 0.02883 0.03488 0.03899 0.04002 0.04162 0.04374 0.04432 0.04717 0.04809 0.04915 0.04950 0.05002 0.05265 0.05464 0.05599 0.05632 0.05784 0.06076 0.06302 0.06549 0.07078 0.07536 0.07575 0.07726 0.07835 0.08019 0.08317 0.08402 0.08430 0.08853 0.09037 0.09289 0.09831 0.10069 0.10230 0.10697 0.11233 0.11847 0.13420 0.14412 0.15726 0.15910 0.15975 0.15999 0.16009 0.16048 0.16065 0.16113 0.16208 0.16325 0.16559 0.17312 0.17420 0.18210 0.19249 0.22146 0.22508 0.22747 0.23093 0.24104 0.24597 0.24676 0.25117 0.25286 0.25751 0.26298 0.26539 0.28243 0.28292 0.28633 0.29056 0.29434 0.30712 0.31082 0.32504 0.33204 0.33589 0.33619 0.33771 0.33937 0.33981 0.34048 0.34059 0.34075 0.34087 0.34095 0.34097 0.34110 0.34136 0.34162 0.34193 0.34297 0.34399 0.34490 0.34549 0.35067 0.35217 0.35524 0.35960 0.37595 0.38408 0.42056 0.42706 0.43069 0.45759 0.46675 0.47126 0.49954 0.52227 0.52901 0.52955 0.53701 RFO step: Lambda=-1.61982382D-07. 1 2 0.00102017 0.00000099 0.00000081 0.00000044 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 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 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-0.00034 -0.00062 -0.00039 -0.00002 -0.00001 0.00005 0.00001 0.00002 0.00008 0.00003 0.00004 0.00010 0.00016 0.00009 -0.00006 -0.00013 -0.00029 -0.00003 -0.00011 0.00015 -0.00017 0.00040 -0.00010 0.00047 0.00031 -0.00027 0.00002 -0.00055 2.79915 1.87239 2.66857 1.88339 2.68604 2.75891 2.83885 2.78544 2.77507 2.95385 3.00536 2.95351 2.92765 2.92323 2.93195 2.10040 2.91379 2.10937 2.92209 2.09241 2.08459 2.91387 2.07712 2.10064 2.91954 2.10678 2.70699 2.68138 2.87853 2.08740 2.09271 2.09284 2.12296 2.91663 2.09190 2.09185 2.09618 2.09931 2.67010 2.68808 2.11922 2.08994 2.08929 2.66805 2.07195 2.65034 2.06778 2.07921 2.09227 2.09252 1.88205 1.86494 2.04812 2.01997 1.97929 1.99664 1.86859 1.87940 1.93091 1.89704 1.87584 2.00724 1.90164 2.04047 1.84470 1.99946 1.87420 1.78575 1.92162 1.90974 1.91020 1.93367 1.89170 1.89655 1.97573 1.91345 1.90106 1.89844 1.90059 1.87172 1.98172 1.91742 1.86436 1.93412 1.88542 1.87624 1.94586 1.91060 1.88405 1.93978 1.87165 1.91048 2.11374 2.12468 2.03905 1.97464 1.90981 1.89142 1.89773 1.90256 1.88576 1.93047 1.88316 1.96948 1.90329 1.92571 1.84849 1.91398 1.91768 1.91772 1.92101 1.92182 1.87128 1.93337 1.90572 1.90962 1.90746 1.94624 1.85966 2.13462 2.10238 2.04618 2.12941 2.02822 2.12508 1.98516 1.91911 1.91799 1.88198 1.87718 1.87895 2.13288 2.07144 2.07886 1.96676 2.20445 2.11174 2.05328 2.10548 2.12423 1.84410 1.93670 1.93735 1.91600 1.91676 1.91197 -2.87492 -0.72140 1.35689 3.12003 0.01120 3.12153 0.00314 -3.13904 1.06842 -1.06205 0.09953 2.22870 -1.97809 2.45747 -1.69655 0.37984 -0.98365 -3.06410 1.18306 2.94933 0.86888 -1.16715 -1.21257 2.95814 0.89289 1.15612 -0.95635 -3.02160 -1.11043 2.87154 0.89893 3.13552 0.83430 -1.13830 0.92855 -1.37267 2.93791 0.23135 -1.89174 2.34831 2.25691 0.13382 -1.90932 -1.84362 2.31648 0.27334 -0.92388 -3.10064 1.15257 -2.94246 1.16396 -0.86601 1.23745 -0.93931 -2.96929 -0.40443 2.85555 1.63007 -1.39314 -2.53825 0.72173 0.96538 -1.14954 3.05428 -2.99498 1.17329 -0.90608 -1.02483 -3.13975 1.06407 1.27090 -0.86593 -2.95343 -0.98465 -3.12148 1.07421 -3.00660 1.13975 -0.94775 -1.34026 2.82411 0.77170 0.78166 -1.33716 2.89361 2.85810 0.73928 -1.31313 0.77788 2.84612 -1.41370 2.90937 -1.30557 0.71779 -1.33935 0.72890 2.75226 1.06155 -1.05210 -3.10694 -3.05389 1.11564 -0.93920 -1.00278 -3.11644 1.11191 -1.22483 2.95688 0.92774 0.93228 -1.16920 3.08485 2.99647 0.89500 -1.13414 0.05648 -3.08202 3.08527 -0.05323 -0.01116 3.09587 -3.03919 0.06784 -0.24107 2.89753 1.88454 -1.26005 -2.34670 0.79190 -1.03638 1.06406 3.11549 1.07526 -3.10748 -1.05605 3.13459 -1.04816 1.00328 0.00613 -3.13917 -3.13253 0.00536 -0.04609 3.07368 3.12817 -0.03524 0.02839 -3.13423 -3.10948 0.01108 3.10246 -0.01787 -0.01416 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.006493 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.657393e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 10 41 17 44 20 22 7 13 18 6 8 9 11 7 10 23 12 24 13 25 26 14 27 28 15 29 16 17 16 30 31 32 33 15 34 35 36 37 19 20 38 39 40 21 42 21 43 45 46 47 1.4813 0.9908 1.4121 0.9966 1.4213 1.4599 1.5026 1.4741 1.4687 1.5631 1.5903 1.5629 1.5492 1.5468 1.5516 1.1115 1.5419 1.1162 1.5462 1.1073 1.1031 1.542 1.0992 1.1116 1.5449 1.1149 1.4325 1.4189 1.5233 1.1046 1.1074 1.1075 1.1234 1.5434 1.107 1.107 1.1092 1.1109 1.4129 1.4225 1.1214 1.1059 1.1056 1.4119 1.0964 1.4025 1.0942 1.1003 1.1072 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 17 20 7 7 13 6 6 6 8 8 9 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 13 13 25 5 5 5 14 14 27 1 1 1 6 6 15 5 5 16 7 7 7 16 16 30 4 4 4 8 8 32 9 9 9 15 15 34 10 10 10 14 14 36 11 11 12 2 2 11 4 4 4 38 38 39 16 16 21 3 3 17 19 19 20 3 3 3 45 45 46 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 41 44 22 13 18 18 8 9 11 9 11 11 7 10 23 10 23 23 6 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 6 15 29 15 29 29 16 17 17 16 30 31 30 31 31 8 32 33 32 33 33 15 34 35 34 35 35 14 36 37 36 37 37 12 19 19 11 20 20 38 39 40 39 40 40 21 42 42 17 21 21 20 43 43 45 46 47 46 47 47 107.8334 106.8322 117.3373 115.7195 113.3764 114.3756 107.0652 107.681 110.6301 108.692 107.4783 115.0074 108.9627 116.905 105.6965 114.5572 107.3884 102.3116 110.1073 109.3944 109.4411 110.7924 108.3944 108.6795 113.2093 109.6323 108.9235 108.7726 108.8867 107.2418 113.5422 109.856 106.8201 110.8237 108.0257 107.501 111.4946 109.4709 107.9444 111.1367 107.2362 109.4657 121.1039 121.7414 116.8267 113.1457 109.4212 108.3652 108.7289 109.0081 108.0501 110.6038 107.895 112.8367 109.0503 110.346 105.9121 109.6602 109.8745 109.8809 110.0666 110.1121 107.2148 110.776 109.1903 109.4138 109.2856 111.5142 106.5481 122.3077 120.4575 117.2345 122.0052 116.2054 121.7622 113.7358 109.9532 109.8852 107.8354 107.562 107.6603 122.2079 118.6846 119.1072 112.6999 126.2971 120.9893 117.643 120.637 121.7079 105.6632 110.9631 111.0058 109.7842 109.8216 109.5374 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 41 41 41 44 44 22 22 20 20 20 13 13 13 18 18 18 7 7 7 18 18 18 7 7 7 13 13 13 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 8 8 9 9 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 5 5 17 17 5 5 16 16 7 7 30 30 31 31 9 9 9 34 34 34 35 35 35 11 11 12 12 2 2 11 11 16 16 42 42 3 3 17 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 10 10 10 17 17 20 20 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 15 29 11 20 17 21 45 46 47 6 12 24 6 12 24 8 32 33 8 32 33 38 39 40 38 39 40 7 10 23 7 10 23 7 10 23 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 16 17 16 17 16 17 4 12 24 4 12 24 4 12 24 1 15 29 1 15 29 1 15 29 16 30 31 16 30 31 16 30 31 4 32 33 4 32 33 4 32 33 15 34 35 15 34 35 15 34 35 14 36 37 14 36 37 14 36 37 12 19 12 19 2 20 2 20 11 19 11 19 11 19 10 36 37 10 36 37 10 36 37 21 42 21 42 3 21 3 21 20 43 20 43 19 43 19 -164.6015 -41.2151 77.8645 178.7977 0.6643 178.9477 0.2929 -180.0111 61.0502 -61.0048 5.7159 127.6973 -113.3341 140.7295 -97.2891 21.6795 -56.368 -175.5655 67.7819 169.064 49.8665 -66.7861 -69.4517 169.5115 51.1832 66.1829 -54.8539 -173.1823 -63.6092 164.5437 51.5286 179.6652 47.818 -65.197 53.2162 -78.6309 168.354 13.2415 -108.4079 134.5287 129.2978 7.6483 -109.415 -105.644 132.7065 15.6432 -52.9444 -177.668 66.0245 -168.6031 66.6733 -49.6342 70.8872 -53.8364 -170.144 -23.1825 163.6032 93.3874 -79.8268 -145.439 41.3467 55.2972 -65.8518 174.9846 -171.6192 67.2318 -51.9318 -58.7423 -179.8913 60.9451 72.8066 -49.6274 -169.2326 -56.4281 -178.8622 61.5327 -172.2787 65.2873 -54.3179 -76.8187 161.7831 44.1879 44.7503 -76.6479 165.757 163.742 42.3438 -75.2514 44.5866 163.0835 -80.9786 166.7173 -74.7858 41.1521 -76.7213 41.7756 157.7135 60.8213 -60.2816 -178.0154 -174.9778 63.9193 -53.8145 -57.4543 -178.5571 63.709 -70.1762 169.421 53.1626 53.4213 -66.9815 176.7601 171.6887 51.2859 -64.9725 3.2253 -176.5845 176.7598 -3.05 -0.6443 177.3859 -174.1346 3.8956 -13.7787 166.0369 108.0088 -72.1756 -134.4209 45.3947 -59.3793 60.9667 178.5015 61.6075 -178.0464 -60.5116 179.5969 -60.0571 57.4778 0.3419 -179.8662 -179.4773 0.3146 -2.6245 176.1108 179.2371 -2.0275 1.6364 -179.601 -178.1547 0.6079 177.7401 -1.0084 -0.8123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:18,22,14,15,19,21,9,8,13,12,16,7,10,20,11,6,17,5,4,1,2,3/CRV:5.3,6.3,11.3,14.3,15.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s6;s5;s7;s4s8;s9;s10s14;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s1;s19;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841934 0.000000 5.694571 2.698781 0.000000 4.589282 5.752370 7.324807 0.000000 3.186849 2.947833 4.984615 3.124069 0.000000 2.508932 4.384004 6.115167 2.480246 1.534455 0.000000 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2.549774 4.958948 4.833659 6.800772 5.855431 4.746587 4.631763 3.863139 3.090864 2.773313 7.200179 7.748964 6.075872 7.036301 0.000000 6.460717 7.056611 8.222172 2.118636 4.922274 4.558710 3.430333 4.067667 6.307696 5.909064 5.286633 4.162214 2.701990 7.334330 7.071667 4.935676 6.347693 1.105939 5.795380 7.045661 6.825297 9.172409 4.516161 3.605079 4.797669 4.188608 6.843038 6.271094 5.947422 5.052269 3.730105 2.384986 3.175028 7.607110 8.295456 7.075769 8.010599 1.800112 0.000000 5.461557 7.207051 8.126587 2.117513 4.871960 4.141973 2.672722 4.584453 6.341146 5.179972 5.012416 3.095103 3.416652 7.043439 6.574050 4.269236 6.235091 1.105587 5.054788 6.798819 6.309788 8.990150 4.361928 2.533148 5.506260 4.795096 7.023175 6.479363 5.089490 3.746775 2.510676 3.627472 3.862109 7.164751 8.094301 6.754617 7.354381 1.796695 1.785301 0.000000 0.990828 5.654534 6.622251 5.433056 4.017010 3.337237 3.996899 5.537873 4.178602 2.018649 4.002746 3.776592 5.973568 3.167763 2.496595 3.919203 4.887243 6.440879 4.696890 5.523721 5.452574 7.590949 4.092545 4.127038 6.119961 6.095261 4.971081 4.806702 2.474525 3.094510 4.789342 7.041434 6.089477 2.776743 3.957703 3.499963 2.258305 6.619896 7.424983 6.394143 0.000000 4.375113 5.293355 4.672277 4.673762 4.760121 4.900882 4.162540 5.423799 5.988922 5.298895 3.453867 2.665350 5.702491 6.199736 6.416272 2.164632 3.886363 5.410872 1.096425 3.402826 2.168333 5.011966 5.945909 4.798609 6.467705 5.084980 6.247222 6.869267 5.905559 2.833892 2.505535 6.203172 6.590020 5.541734 7.210831 7.270196 6.892871 6.317688 5.907164 4.932266 5.068146 0.000000 5.742131 4.590742 2.827160 6.314304 5.533741 6.270091 5.982521 6.150169 6.384711 6.666821 3.985979 4.690227 6.922641 6.627214 7.355331 3.461084 3.459535 7.301595 2.182972 2.185734 1.094224 2.651508 7.308491 6.845146 6.995423 5.525535 6.219611 7.410824 7.532953 4.958326 4.760538 7.311668 7.893296 5.790011 7.420527 8.268043 7.813427 8.274160 7.613518 7.046124 6.258015 2.502935 0.000000 5.914073 0.996579 1.972687 6.194596 3.962327 5.444711 6.108124 4.336148 3.823968 6.031604 3.266243 5.790392 5.807427 4.492988 5.877978 4.375277 1.949957 7.598204 4.543823 2.351153 3.751138 3.361503 6.073085 7.181854 4.479646 3.821016 2.966000 4.693456 7.125854 6.350367 6.406136 6.200500 6.517927 4.082426 4.810448 6.458666 6.564187 8.335630 7.822784 7.983198 6.357647 5.616969 4.451608 0.000000 8.059045 4.437952 2.051626 8.655916 6.999551 8.273985 8.526185 7.415921 7.175732 8.700313 5.746254 7.637889 8.668357 7.514043 8.783449 6.133884 4.418143 9.879845 5.396987 3.346301 3.999818 1.100253 9.127945 9.560402 7.806135 6.653987 6.459238 8.156804 9.766029 8.037478 7.948092 8.927709 9.574165 6.740020 7.861330 9.583967 9.250460 10.814505 10.025385 9.952578 8.401908 6.106995 3.745994 3.576816 0.000000 6.983804 4.605183 2.124582 8.122220 6.603198 7.631628 7.758496 7.291551 6.949474 7.868377 5.175011 6.654115 8.411462 7.050553 8.121530 5.230511 4.086345 9.296914 4.275378 2.773615 2.908709 1.107224 8.611121 8.697006 7.874987 6.646557 6.469833 8.021283 8.873819 6.867210 6.955766 8.813398 9.315178 6.126160 7.540709 9.047109 8.472713 10.222035 9.588824 9.204879 7.274941 4.829213 2.437261 4.012966 1.805876 0.000000 7.591584 4.565853 2.125201 7.677423 6.576719 7.713405 7.647665 6.876879 7.142931 8.287662 5.171198 6.619432 7.901987 7.611481 8.684450 5.209393 4.076222 8.749943 4.252398 2.773996 2.905032 1.107342 8.622538 8.652226 7.472714 6.025322 6.607944 8.123682 9.275033 7.086725 6.717613 8.086164 8.909537 6.850500 8.188475 9.498972 9.230483 9.761220 8.841272 8.701801 8.083680 4.794972 2.440795 3.961973 1.806387 1.808924 0.000000 0.4184824 0.2330833 0.2048593 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= 264 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 15205 LenP2D= 48837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.18D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 265 265 265 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.488924821891 -979.579270155441 -0.090345333550 -979.854869415534 -0.275599260093 -979.867782662333 -0.012913246799 -979.894012705386 -0.026230043053 -979.895816291704 -0.001803586318 -979.895877124874 -0.000060833170 -979.895887846250 -0.000010721376 -979.895850576581 0.000037269670 -979.895849782590 0.000000793991 -979.895851562883 -0.000001780293 -979.895851811374 -0.000000248491 -979.895851841156 -0.000000029782 -979.895851841922 -0.000000000766 -979.895851842128 -0.000000000207 -979.895851842095 0.000000000034 -979.895851842123 -0.000000000029 -979.895851842 17 9.761998976722e+02 -6.342052174046e+03 2.358068245350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441649. IVT= 241124 IEndB= 241124 NGot= 2818572288 MDV= 2149081760 LenX= 2149081760 LenY= 2149008419 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63442832e-01 -1.19609147e+00 9.67272299e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027576631 0.026787716 0.007370181 -0.015376236 -0.028117405 -0.021180284 0.025324333 0.004252306 -0.040796278 0.039966586 0.010579810 -0.047135210 0.006510417 -0.000781926 -0.007123532 0.021476662 0.000996544 -0.008488944 -0.090167219 -0.044072854 0.112254477 -0.009754127 0.017412665 0.015946235 -0.002555078 -0.005587149 -0.003440753 -0.013130042 -0.007936396 -0.014585584 -0.025970936 0.004889191 0.004322893 0.063371932 0.015777736 -0.056666310 0.016157957 0.002961369 -0.004994628 0.002873303 0.000354697 -0.001222200 -0.002346725 -0.002935061 -0.006099081 -0.009124439 -0.002835869 -0.002193052 -0.003052489 0.016924492 0.009222660 -0.008398634 0.011278891 -0.008410725 -0.001196654 -0.001337059 -0.002213142 -0.015522592 0.022804092 0.032334093 0.006907472 0.004048547 0.005120314 0.011725998 -0.011485928 0.009204316 -0.005729614 0.000922300 -0.003169967 -0.016514447 -0.006099629 0.014332342 -0.001604042 -0.004827326 -0.003075483 0.003429058 0.003694370 -0.001006659 0.008258617 0.004257115 -0.002601623 -0.010111740 0.000568979 -0.002250739 -0.015571956 0.000702906 0.001231845 -0.004780536 -0.006502889 -0.000428424 0.001362118 0.008452638 0.000961181 -0.000134734 0.002095143 -0.008515029 -0.007517485 -0.008225614 0.001745717 0.005408726 0.003522809 0.003617208 0.001643157 -0.007210655 -0.001758339 -0.006536606 -0.004002345 -0.002987338 -0.001332369 -0.003149608 0.008922888 -0.002251823 -0.014454381 0.005814727 -0.004089800 0.000494439 -0.006017753 0.002029917 0.003017229 0.004216776 0.003420720 -0.007680877 0.013592144 -0.002470043 0.004455251 0.003972896 0.007419791 0.001278592 -0.000700403 0.018582933 0.003276039 -0.005965637 0.004476316 0.001136809 -0.003919151 -0.003584307 -0.009577615 0.003702338 0.000902029 -0.000122088 0.009061038 0.112254477 0.018501568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.016889417173 -980.016930538196 -0.000041121023 -980.017104286027 -0.000173747831 -980.017104874695 -0.000000588668 -980.017105611692 -0.000000736997 -980.017105854478 -0.000000242786 -980.017105872057 -0.000000017579 -980.017105873307 -0.000000001251 -980.017105873598 -0.000000000291 -980.017105873563 0.000000000035 -980.017105873620 -0.000000000056 -980.017105874 11 9.751149650147e+02 -6.296368564912e+03 2.336127666783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441649. IVT= 241124 IEndB= 241124 NGot= 2818572288 MDV= 2149081760 LenX= 2149081760 LenY= 2149008419 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794260 -18.768525 -18.746691 -13.968489 -9.952703 -9.945742 -9.943506 -9.942833 -9.911747 -9.905091 -9.902933 -9.899835 -9.892778 -9.892672 -9.892002 -9.890146 -9.887679 -9.878200 -9.876390 -9.874573 -9.866640 -9.866084 -0.972627 -0.939281 -0.915500 -0.826624 -0.765664 -0.742032 -0.700301 -0.694486 -0.672753 -0.659356 -0.641944 -0.634624 -0.612896 -0.580570 -0.562297 -0.539938 -0.537886 -0.526280 -0.512228 -0.493301 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0.25028 0.51052 0.20108 0.51526 0.30629 0.51857 0.30439 0.50745 0.23862 0.51307 0.28301 0.51607 0.26257 0.51357 0.31722 0.51165 0.26468 0.51475 0.29743 0.51231 0.28833 0.51441 0.28288 0.50957 0.30378 0.51343 0.26358 0.51420 0.26276 0.49022 0.17129 0.51742 0.25232 0.51570 0.24904 0.46872 0.14968 0.51332 0.24849 0.51169 0.26438 0.51152 0.26428 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.461276 -0.473942 -0.344703 -0.084359 0.280847 -0.165635 -0.164698 -0.474119 -0.554965 -0.105882 0.153832 -0.553776 -0.432727 -0.373119 -0.504574 0.417201 -0.024023 -0.649130 -0.442515 0.195890 -0.381977 -0.519928 0.218335 0.195321 0.204501 0.234924 0.288394 0.178453 0.177043 0.253926 0.203920 0.221366 0.169216 0.223678 0.187820 0.199358 0.202713 0.186651 0.222988 0.223045 0.338490 0.230264 0.235256 0.381601 0.238187 0.223932 0.224194 0.00000 2.87564744e-01 -1.65746090e-01 3.61956181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7309 -0.4213 0.9200 1.2482 -106.4205 -126.0723 -129.0171 7.1075 -1.4162 -3.3772 14.0828 -5.5690 -8.5138 7.1075 -1.4162 -3.3772 153.0057 63.7115 -10.4921 9.6448 49.6791 -17.5036 10.1954 10.7400 13.5427 8.6797 -3890.3243 -2240.0802 -1304.4636 -7.3630 47.1829 -127.0994 54.5255 111.9427 -1.4508 -1082.8444 -971.2689 -542.3641 30.4295 36.3358 -43.6966 0 -980.0171059 2.502E-9 3.145E-5 10.4702001,-4.1403982,-6.3298019,5.2842189,-1.0529296,-2.5108427 C01 [X(C18H25N1O3)] 0.2875647 -0.1657461 0.3619562 @ 0.000012094 0.000000420 -0.000032424 0.000001504 0.000000078 0.000019269 0.000030121 -0.000059064 -0.000010532 -0.000113942 -0.000087457 0.000079427 -0.000014657 0.000016951 0.000000730 -0.000009836 -0.000015704 0.000031813 0.000037601 0.000100620 -0.000190752 0.000023278 -0.000008926 -0.000031346 0.000010099 -0.000000370 0.000008599 -0.000009507 0.000013892 -0.000008006 0.000000276 0.000005365 0.000009553 0.000007425 -0.000032961 0.000053321 0.000020893 0.000054590 0.000049314 -0.000006000 0.000006016 0.000018575 0.000009642 -0.000005645 0.000007487 -0.000012520 0.000025911 -0.000013160 0.000042927 -0.000000966 0.000011152 0.000093321 -0.000039818 -0.000030770 0.000019589 0.000010846 0.000010838 -0.000108913 0.000024867 0.000008378 -0.000021599 0.000026529 0.000002266 0.000034391 0.000037222 0.000021956 0.000001848 0.000007624 -0.000006535 0.000001574 0.000005925 0.000010775 -0.000000145 -0.000007370 0.000002800 0.000012416 -0.000021866 -0.000001028 0.000003691 -0.000010518 0.000012641 0.000006757 -0.000006969 0.000004751 0.000001771 -0.000004384 0.000006094 -0.000001698 0.000018346 0.000007697 -0.000007582 0.000008470 -0.000007325 -0.000002533 -0.000016720 -0.000003779 -0.000010682 -0.000033547 -0.000012264 -0.000003806 0.000004230 0.000011798 0.000000289 0.000001802 0.000010787 -0.000002471 0.000004541 0.000013087 0.000002799 0.000009074 0.000007374 -0.000009424 0.000005126 -0.000009699 -0.000008022 -0.000002705 -0.000016935 -0.000009793 0.000011021 -0.000013094 -0.000030644 0.000022811 0.000024494 -0.000007702 0.000006213 -0.000005940 -0.000013246 -0.000006888 0.000005126 0.000039122 -0.000031498 -0.000036340 0.000002825 -0.000004834 -0.000000836 -0.000001361 -0.000013421 -0.000013139 -0.000010172 -0.000016862 -0.000006196 278.1974999999998 AuxInfo=1/0/N:18,22,14,15,19,21,9,8,13,12,16,7,10,20,11,6,17,5,4,1,2,3/CRV:5.3,6.3,11.3,14.3,15.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s6;s5;s7;s4s8;s9;s10s14;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s1;s19;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000114064 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:18,22,14,15,19,21,9,8,13,12,16,7,10,20,11,6,17,5,4,1,2,3/CRV:5.3,6.3,11.3,14.3,15.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s6;s5;s7;s4s8;s9;s10s14;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s1;s19;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19204.inp" -scrdir="/scratch/" chk=000114064-Freq.chk nprocshared=8 mem=21GB #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 000114064 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000419 0.000119 0.081503 0.025306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.378454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.1088078314 270 628 270 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,14,15,19,21,9,8,13,12,16,7,10,20,11,6,17,5,4,1,2,3/CRV:5.3,6.3,11.3,14.3,15.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s6;s5;s7;s4s8;s9;s10s14;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s1;s19;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152658 0.000000 6.185212 2.595659 0.000000 4.465466 5.340626 6.705682 0.000000 3.248987 2.984782 4.954087 2.900494 0.000000 2.507155 4.485847 6.227081 2.499706 1.563074 0.000000 3.037549 5.224532 6.529764 1.502577 2.531264 1.546846 0.000000 4.708509 3.427750 5.451211 2.483539 1.590322 2.535997 2.981174 0.000000 3.720160 2.876673 5.226689 4.343283 1.562932 2.523867 3.894605 2.562232 0.000000 1.481294 5.132032 6.716063 3.906001 2.654315 1.551557 2.606715 3.967830 2.978533 0.000000 3.222465 2.476125 3.704714 3.357735 1.549237 2.559244 2.919318 2.531647 2.624895 3.335788 0.000000 2.821350 5.057590 5.751257 2.484746 3.048065 2.542361 1.541921 3.747041 4.447492 3.161834 2.589350 0.000000 5.071582 4.917897 6.712405 1.474085 2.618806 2.680532 2.520530 1.546241 3.764248 4.215246 3.526740 3.645082 0.000000 3.058483 3.683908 5.651571 5.259925 2.597230 2.953027 4.398301 3.958632 1.541960 2.541797 3.271075 4.758261 4.975136 0.000000 2.471180 5.009951 6.864270 5.048805 3.057271 2.553999 3.959900 4.394056 2.522158 1.544942 3.923145 4.538463 4.967995 1.543446 0.000000 3.051852 3.745778 4.228820 3.167469 2.597114 2.900169 2.558179 3.417731 3.882545 3.548037 1.432474 1.523258 3.903575 4.279329 4.561176 0.000000 4.279414 1.412138 2.367304 4.584688 2.593492 3.883901 4.324315 3.286609 3.104246 4.524411 1.418876 3.853584 4.549867 3.737966 4.788576 2.428931 0.000000 5.495100 6.773717 7.993953 1.468660 4.350718 3.715962 2.483114 3.817536 5.747896 4.951165 4.765243 3.343105 2.473236 6.607634 6.198888 4.335041 5.978353 0.000000 3.978055 4.197842 3.760755 4.324472 3.894239 4.302165 3.840748 4.607219 5.043884 4.784624 2.469860 2.507293 5.127558 5.334418 5.740989 1.412917 2.790212 5.313692 0.000000 4.977760 2.406646 1.421275 5.457749 3.908864 5.025161 5.190652 4.532922 4.490929 5.548267 2.482300 4.336876 5.650845 4.921227 5.927272 2.816273 1.422547 6.727697 2.407867 0.000000 4.866306 3.708572 2.519311 5.374160 4.439648 5.214549 5.019039 5.100234 5.318632 5.674253 2.891857 3.832955 5.917224 5.625635 6.352600 2.473119 2.458666 6.464478 1.411897 1.402476 0.000000 7.199355 4.052973 1.459894 7.794864 6.299236 7.477569 7.617719 6.778672 6.652970 7.907666 4.935617 6.642442 7.942464 6.980341 8.138560 5.161256 3.712209 8.984196 4.333875 2.461102 2.926673 0.000000 3.388248 5.081491 7.077729 2.702140 2.149106 1.111491 2.157723 2.619788 2.737513 2.092410 3.477424 3.485433 2.481700 3.301722 2.729362 3.943552 4.711016 3.727022 5.355587 5.951905 6.240087 8.387434 0.000000 3.271145 6.287627 7.576812 2.149432 3.495719 2.174459 1.116189 3.936920 4.691402 2.782353 3.972586 2.173898 3.209057 4.999049 4.228652 3.487736 5.388207 2.514753 4.665643 6.215446 5.935998 8.627246 2.476712 0.000000 5.388497 3.596094 5.908317 3.417786 2.222254 3.188424 3.912164 1.107258 2.507286 4.476030 3.354876 4.795556 2.172287 4.018734 4.564570 4.425834 3.865322 4.631621 5.596054 5.188416 5.948600 7.296586 2.974938 4.766627 0.000000 5.243890 3.056807 4.776019 2.863214 2.209947 3.361714 3.528578 1.103120 3.210176 4.757232 2.475309 3.923905 2.170712 4.597592 5.229852 3.304775 2.882150 4.131333 4.238565 3.945597 4.541884 6.032400 3.646093 4.572396 1.779598 0.000000 4.548915 2.096490 4.612830 4.975682 2.194980 3.489444 4.711659 2.843837 1.099167 4.006857 2.835709 5.091763 4.280882 2.188799 3.486449 4.243421 2.790504 6.413935 5.213367 4.143419 5.202799 6.066193 3.742247 5.611568 2.621185 3.178608 0.000000 4.365182 3.757744 6.227371 4.459997 2.164238 2.762003 4.172322 2.656644 1.111615 3.296864 3.535018 5.043735 3.627011 2.161977 2.713290 4.715387 4.104679 5.748714 5.969309 5.517421 6.331922 7.670881 2.506381 4.833452 2.249152 3.516392 1.782900 0.000000 2.110622 6.212208 7.781541 4.150795 3.563260 2.162250 2.838935 4.660497 3.933076 1.114856 4.316036 3.581129 4.573599 3.501465 2.185794 4.328979 5.577800 4.914487 5.548909 6.567982 6.572756 8.941839 2.335352 2.559021 5.150468 5.523256 5.004817 4.030535 0.000000 2.256050 5.643408 6.208554 3.420265 3.670265 2.919580 2.174926 4.636637 4.857831 2.971440 3.214280 1.104593 4.568864 4.819494 4.397824 2.149643 4.419623 4.131062 2.870762 4.805106 4.193725 7.024730 3.880652 2.390167 5.621366 4.906972 5.580043 5.486259 3.255493 0.000000 3.865064 5.744990 6.173484 2.586161 3.919313 3.477843 2.163297 4.288651 5.406623 4.210533 3.369971 1.107405 3.939571 5.835978 5.621178 2.155341 4.496179 3.039109 2.689015 4.773143 4.056376 6.916696 4.291713 2.590713 5.381819 4.296409 5.982307 5.958286 4.499093 1.790112 0.000000 6.121163 5.399871 7.074269 2.098275 3.547317 3.778354 3.445516 2.176075 4.641180 5.318688 4.270330 4.412764 1.107499 5.960083 6.048975 4.601845 5.110226 2.634719 5.668785 6.106606 6.372264 8.242094 3.561343 4.081986 2.597090 2.384307 4.985887 4.467096 5.658981 5.414802 4.485871 0.000000 5.267708 5.579218 7.587383 2.172623 3.055290 2.778153 2.899843 2.204706 3.880715 4.155474 4.267905 4.287435 1.123381 4.994789 4.769229 4.714889 5.339881 2.846220 6.028398 6.542744 6.858573 8.875854 2.127626 3.293804 2.409184 3.081437 4.535307 3.446587 4.326746 5.056928 4.677751 1.780656 0.000000 2.740549 3.398103 4.936238 5.497024 2.850003 3.309179 4.537294 4.345653 2.182576 2.801165 2.957775 4.525444 5.423508 1.106987 2.186347 3.840735 3.242377 6.869441 4.679985 4.211226 4.855368 6.170850 3.948546 5.199044 4.595447 4.781516 2.555487 3.085328 3.845021 4.487837 5.595040 6.389634 5.632293 0.000000 4.032455 4.114649 6.135662 6.259941 3.547283 3.977238 5.464755 4.737856 2.182637 3.504446 4.237084 5.864298 5.823661 1.106959 2.186908 5.327428 4.467781 7.603269 6.313589 5.618777 6.458526 7.460338 4.153300 6.031630 4.577873 5.363577 2.491676 2.518849 4.344959 5.906179 6.939662 6.760735 5.750310 1.782161 0.000000 3.420565 5.548828 7.641790 5.188980 3.426185 2.846457 4.285349 4.463724 2.761714 2.178052 4.597250 5.167009 4.893414 2.177974 1.109249 5.314122 5.489179 6.243846 6.588694 6.736641 7.229982 8.978133 2.562186 4.449453 4.432455 5.429789 3.746319 2.482964 2.455251 5.132737 6.194639 5.938346 4.458040 3.097711 2.517216 0.000000 2.663054 5.775789 7.423554 5.996655 4.082267 3.512670 4.777747 5.482250 3.503734 2.182181 4.741530 5.188227 6.033337 2.207706 1.110909 5.244175 5.523177 7.080931 6.293865 6.528336 6.881977 8.616101 3.733304 4.908392 5.664935 6.279080 4.359656 3.735141 2.548588 4.829938 6.273032 7.124825 5.819867 2.554088 2.535610 1.779468 0.000000 5.741713 7.452539 8.876701 2.177254 4.791934 3.906485 2.879863 4.307604 6.027708 5.000572 5.461797 4.015971 2.852438 6.806180 6.192758 5.130747 6.743403 1.121421 6.215599 7.606238 7.399160 9.932309 3.646699 2.549774 4.958949 4.833659 6.800773 5.855431 4.746587 4.631763 3.863139 3.090865 2.773314 7.200179 7.748965 6.075873 7.036301 0.000000 6.460717 7.056611 8.222173 2.118636 4.922274 4.558710 3.430333 4.067667 6.307696 5.909064 5.286632 4.162214 2.701990 7.334330 7.071667 4.935676 6.347693 1.105939 5.795380 7.045661 6.825297 9.172409 4.516161 3.605079 4.797669 4.188608 6.843038 6.271095 5.947421 5.052269 3.730105 2.384986 3.175028 7.607110 8.295457 7.075769 8.010599 1.800112 0.000000 5.461557 7.207052 8.126587 2.117514 4.871960 4.141973 2.672723 4.584453 6.341147 5.179973 5.012416 3.095103 3.416652 7.043440 6.574051 4.269236 6.235092 1.105588 5.054788 6.798819 6.309787 8.990150 4.361929 2.533148 5.506261 4.795096 7.023176 6.479364 5.089491 3.746775 2.510675 3.627472 3.862109 7.164752 8.094302 6.754618 7.354382 1.796696 1.785301 0.000000 0.990828 5.654533 6.622251 5.433056 4.017010 3.337237 3.996900 5.537873 4.178603 2.018649 4.002746 3.776593 5.973569 3.167763 2.496595 3.919203 4.887243 6.440879 4.696890 5.523721 5.452574 7.590949 4.092545 4.127038 6.119961 6.095261 4.971081 4.806702 2.474525 3.094510 4.789343 7.041434 6.089477 2.776742 3.957703 3.499962 2.258306 6.619896 7.424983 6.394143 0.000000 4.375112 5.293354 4.672277 4.673762 4.760121 4.900881 4.162540 5.423799 5.988923 5.298894 3.453867 2.665350 5.702491 6.199736 6.416272 2.164632 3.886363 5.410872 1.096424 3.402825 2.168334 5.011966 5.945909 4.798609 6.467705 5.084981 6.247222 6.869267 5.905558 2.833891 2.505536 6.203173 6.590019 5.541734 7.210831 7.270196 6.892871 6.317688 5.907165 4.932266 5.068146 0.000000 5.742131 4.590743 2.827160 6.314304 5.533741 6.270091 5.982522 6.150170 6.384711 6.666820 3.985979 4.690227 6.922641 6.627214 7.355332 3.461085 3.459536 7.301595 2.182972 2.185734 1.094224 2.651507 7.308492 6.845146 6.995424 5.525536 6.219611 7.410825 7.532953 4.958326 4.760538 7.311668 7.893296 5.790011 7.420527 8.268043 7.813427 8.274161 7.613519 7.046125 6.258015 2.502936 0.000000 5.914073 0.996580 1.972687 6.194596 3.962327 5.444712 6.108124 4.336148 3.823969 6.031605 3.266244 5.790391 5.807427 4.492989 5.877979 4.375277 1.949957 7.598204 4.543823 2.351153 3.751137 3.361503 6.073086 7.181854 4.479646 3.821016 2.966001 4.693457 7.125854 6.350368 6.406136 6.200500 6.517927 4.082427 4.810449 6.458666 6.564188 8.335630 7.822784 7.983199 6.357647 5.616969 4.451608 0.000000 8.059044 4.437951 2.051625 8.655916 6.999550 8.273985 8.526185 7.415921 7.175731 8.700312 5.746254 7.637888 8.668357 7.514042 8.783449 6.133884 4.418143 9.879845 5.396987 3.346301 3.999818 1.100254 9.127945 9.560401 7.806134 6.653988 6.459238 8.156803 9.766028 8.037478 7.948092 8.927709 9.574165 6.740020 7.861330 9.583966 9.250460 10.814505 10.025385 9.952577 8.401908 6.106995 3.745994 3.576815 0.000000 6.983804 4.605183 2.124582 8.122220 6.603198 7.631628 7.758497 7.291552 6.949475 7.868377 5.175011 6.654115 8.411462 7.050553 8.121530 5.230511 4.086346 9.296915 4.275378 2.773616 2.908709 1.107224 8.611121 8.697006 7.874987 6.646558 6.469833 8.021284 8.873818 6.867210 6.955767 8.813399 9.315178 6.126161 7.540709 9.047109 8.472714 10.222036 9.588825 9.204879 7.274941 4.829213 2.437260 4.012966 1.805877 0.000000 7.591583 4.565853 2.125201 7.677423 6.576718 7.713405 7.647665 6.876879 7.142931 8.287662 5.171198 6.619431 7.901987 7.611481 8.684450 5.209393 4.076221 8.749943 4.252398 2.773996 2.905032 1.107342 8.622538 8.652225 7.472714 6.025322 6.607944 8.123682 9.275032 7.086725 6.717613 8.086163 8.909537 6.850500 8.188475 9.498972 9.230483 9.761220 8.841272 8.701801 8.083679 4.794972 2.440795 3.961973 1.806387 1.808924 0.000000 C18H25NO3 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 0 278.1974999999998 AuxInfo=1/0/N:18,22,14,15,19,21,9,8,13,12,16,7,10,20,11,6,17,5,4,1,2,3/CRV:5.3,6.3,11.3,14.3,15.3,17.3/rA:47OOONCCCCCCC3CCCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s1s6;s5;s7;s4s8;s9;s10s14;s11s12;s2s11;s4;s16;s3s17;s19s20;s3;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s1;s19;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4184823 0.2330833 0.2048593 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= 16653 NPrTT= 83973 LenC2= 15205 LenP2D= 48837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.18D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.617561064245 -979.678472736591 -0.060911672346 -979.958982735432 -0.280509998841 -979.978132143328 -0.019149407896 -980.015182317549 -0.037050174221 -980.017215688401 -0.002033370852 -980.017311579272 -0.000095890871 -980.017330744123 -0.000019164851 -980.017134581366 0.000196162757 -980.017134524816 0.000000056551 -980.017135535107 -0.000001010291 -980.017136550750 -0.000001015643 -980.017136607592 -0.000000056842 -980.017136609165 -0.000000001573 -980.017136609513 -0.000000000348 -980.017136609561 -0.000000000048 -980.017136609551 0.000000000010 -980.017136610 17 9.751148257725e+02 -6.296368008782e+03 2.336127238568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442101. IVT= 241576 IEndB= 241576 NGot= 2818572288 MDV= 2149081308 LenX= 2149081308 LenY= 2149007967 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214219. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.29D+02 8.92D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.29D+01 1.31D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.42D-01 4.11D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.98D-05 7.87D-04. 74 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.91D-09 4.29D-06. 5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.44D-13 8.64D-08. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.09D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.108 -1.883 187.695 -1.633 -16.682 180.171 397.733 -3.083 312.000 4.752 -66.200 342.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4708S 2017-08-29T10:04:00.000+02:00 -18.79428 -18.76852 -18.74670 -13.96845 -9.95271 -9.94577 -9.94353 -9.94282 -9.91173 -9.90509 -9.90295 -9.89982 -9.89281 -9.89267 -9.89202 -9.89014 -9.88770 -9.87822 -9.87638 -9.87459 -9.86664 -9.86609 -0.97264 -0.93929 -0.91550 -0.82661 -0.76567 -0.74203 -0.70030 -0.69449 -0.67275 -0.65936 -0.64195 -0.63463 -0.61290 -0.58057 -0.56230 -0.53994 -0.53789 -0.52628 -0.51223 -0.49330 -0.46892 -0.46516 -0.43909 -0.42948 -0.42469 -0.41979 -0.41231 -0.41169 -0.40176 -0.39003 -0.38359 -0.37939 -0.37709 -0.36375 -0.35761 -0.35327 -0.34295 -0.33867 -0.33279 -0.32718 -0.32491 -0.32311 -0.31315 -0.30680 -0.29770 -0.29513 -0.29424 -0.28482 -0.28389 -0.27689 -0.27144 -0.26119 -0.25143 -0.24914 -0.24073 -0.23362 -0.20775 -0.18334 -0.16313 -0.13927 -0.01220 -0.00255 0.02843 0.04968 0.08648 0.09051 0.09484 0.10042 0.10197 0.10790 0.10879 0.11420 0.11585 0.12096 0.12678 0.13661 0.13949 0.14091 0.14957 0.15251 0.15373 0.15891 0.16125 0.16759 0.16838 0.17042 0.17417 0.18015 0.18103 0.19131 0.19418 0.19686 0.20245 0.20627 0.21035 0.21477 0.21867 0.22338 0.22800 0.23099 0.23305 0.24233 0.24928 0.25559 0.25696 0.26394 0.26697 0.27235 0.27681 0.28656 0.29295 0.29986 0.30212 0.31382 0.31992 0.32722 0.32814 0.33604 0.34933 0.35270 0.35904 0.36531 0.37039 0.37658 0.37918 0.38422 0.38782 0.39538 0.40256 0.40830 0.41132 0.41653 0.41926 0.43102 0.43743 0.44269 0.45012 0.45549 0.46709 0.47571 0.48904 0.49439 0.49655 0.50866 0.51458 0.52457 0.53920 0.54060 0.55365 0.55745 0.57218 0.58300 0.59354 0.60721 0.60892 0.62100 0.63620 0.64113 0.65949 0.68382 0.68873 0.71455 0.73144 0.73582 0.77073 0.77440 0.78211 0.79839 0.80633 0.81455 0.83976 0.85385 0.86056 0.86619 0.87758 0.89023 0.91362 0.92704 0.93597 0.93883 0.94529 0.95369 0.98124 0.99146 1.00149 1.01635 1.02354 1.03677 1.04509 1.04739 1.06055 1.06265 1.06721 1.08482 1.09609 1.11428 1.11913 1.12536 1.13247 1.14046 1.15570 1.16277 1.17945 1.18458 1.19667 1.20304 1.22022 1.23404 1.24051 1.26351 1.27872 1.29105 1.31069 1.33271 1.34477 1.36862 1.42132 1.45448 1.46337 1.49567 1.52445 1.59076 1.73485 1.76844 1.81057 1.82981 22.34407 22.49619 22.51303 22.57295 22.59928 22.61058 22.61727 22.62634 22.65846 22.67451 22.69815 22.71185 22.72529 22.73922 22.74920 22.76831 22.78728 22.84240 31.58736 41.54610 41.55366 41.57259 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.461281 -0.473967 -0.344571 -0.084426 0.280293 -0.164982 -0.164738 -0.474265 -0.554710 -0.105793 0.153827 -0.553746 -0.432632 -0.372942 -0.504853 0.417013 -0.024069 -0.648835 -0.442472 0.195361 -0.381474 -0.519919 0.218214 0.195272 0.204539 0.235000 0.288336 0.178372 0.177052 0.253967 0.203911 0.221297 0.169205 0.223643 0.187801 0.199407 0.202704 0.186613 0.222910 0.223005 0.338489 0.230278 0.235238 0.381591 0.238178 0.223947 0.224215 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 O O O N C C C C C C C C C C C C C C C C C C -0.122793 -0.092376 -0.344571 -0.084426 0.280293 0.053232 0.030534 -0.034726 -0.088002 0.071259 0.153827 -0.095868 -0.042130 0.038502 -0.102742 0.417013 -0.024069 -0.016307 -0.212194 0.195361 -0.146237 0.166421 0.00000 -2.34894633e-01 2.48090443e-01 3.52371589e-01 2.43107715e+02 -1.88250381e+00 1.87694960e+02 -1.63268257e+00 -1.66822697e+01 1.80171058e+02 -1.6663 -0.0008 -0.0006 -0.0004 6.2807 10.8164 29.3983 51.4753 73.0789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0898 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