Gaussian 09 GINC-KIMIK2030 CBGUSER 000037464 EM64L-G09RevD.01 7-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 262.19809999999984 0 1 AuxInfo=1/0/N:18,19,20,7,8,17,21,5,6,11,16,14,15,4,13,9,10,12,3,2,1/E:(1,2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:50OONCCCCCC3C3C3CCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s9;s3;s2;s3s13;s1s13;s10;s11;s12;s12;s12;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s14;s15;s15;s3;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23106.inp" -scrdir="/scratch/" chk=000037464.chk nprocshared=4 mem=7GB #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 000037464 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 10 15 13 50 12 14 37 5 6 9 22 7 23 24 8 25 26 8 27 28 29 30 10 11 16 17 31 18 19 20 14 15 32 33 34 35 36 21 38 21 39 40 41 42 43 44 45 46 47 48 49 1.3692 1.4243 1.4305 0.9724 1.4666 1.4531 1.019 1.5392 1.5428 1.5125 1.0966 1.5211 1.0954 1.0961 1.5245 1.0949 1.0976 1.5184 1.0964 1.0936 1.0962 1.0938 1.3914 1.3949 1.3917 1.3949 1.0864 1.5333 1.5324 1.5323 1.5305 1.5272 1.0966 1.0946 1.095 1.0983 1.0947 1.3948 1.0863 1.3948 1.086 1.0948 1.0973 1.0965 1.0974 1.0966 1.0951 1.0963 1.096 1.0964 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 12 12 14 5 5 5 6 6 9 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 10 1 1 9 9 9 17 3 3 3 18 18 19 2 2 2 14 14 15 3 3 3 13 13 33 1 1 1 13 13 35 10 10 21 11 11 21 12 12 12 40 40 41 12 12 12 43 43 44 12 12 12 46 46 47 16 16 17 1 2 3 3 3 4 4 4 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 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 19 19 19 20 20 20 20 20 20 21 21 21 15 50 14 37 37 6 9 22 9 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 11 11 9 16 16 17 31 31 18 19 20 19 20 20 14 15 32 15 32 32 13 33 34 33 34 34 13 35 36 35 36 36 21 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 17 49 49 116.6985 107.6238 110.5784 109.2467 110.0474 105.6895 112.5132 107.4344 114.5059 106.4086 109.8598 104.7055 111.5544 112.8551 111.6213 109.3123 106.8595 105.7774 114.1666 109.0917 111.6305 109.1544 106.9495 103.0155 110.2969 112.3359 110.3906 112.426 108.3271 103.7344 110.145 112.2185 110.2192 112.3933 108.1042 120.9661 119.2684 119.7655 120.5319 118.9942 120.4738 120.0001 121.2827 118.7159 109.3744 108.5701 108.5947 110.0996 110.0967 110.0685 108.1838 108.6774 107.3574 113.2999 110.1936 108.9465 112.0759 113.3761 111.772 107.2218 105.51 106.3813 108.8407 109.7822 109.6936 108.3587 111.8338 108.3063 119.7615 121.0422 119.1939 120.0004 120.0134 119.986 113.6658 110.0794 111.7613 105.7122 108.4906 106.7341 110.0615 111.7833 113.6758 106.674 105.6431 108.5969 111.3979 111.1966 111.325 107.4999 107.7186 107.5067 119.9986 120.0065 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 50 50 50 14 14 14 37 37 37 12 12 12 37 37 37 6 6 6 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 6 6 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 11 11 4 4 10 10 1 1 9 9 9 9 31 31 3 3 3 19 19 19 20 20 20 3 3 3 18 18 18 20 20 20 3 3 3 18 18 18 19 19 19 2 2 2 15 15 15 32 32 32 2 2 2 14 14 14 32 32 32 10 10 38 38 11 11 39 39 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 10 10 15 15 15 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 9 16 13 35 36 14 15 32 18 19 20 18 19 20 13 33 34 13 33 34 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 10 11 10 11 10 11 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 1 16 1 16 17 31 17 31 21 38 21 38 21 39 21 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 33 34 3 33 34 3 33 34 1 35 36 1 35 36 1 35 36 17 49 17 49 16 49 16 49 -119.9903 60.0076 149.2945 30.8442 -88.0548 60.764 -175.8336 -58.1399 60.258 -59.9029 -179.5697 -61.0021 178.8369 59.1701 -179.835 -58.2765 61.9545 -59.0501 62.5084 -177.2607 19.1342 140.0154 -99.6603 144.7823 -94.3364 25.9879 -94.179 26.7023 147.0266 6.2468 129.3829 -111.0501 -118.1647 4.9714 124.5384 120.272 -116.5919 2.9751 119.5551 -60.457 -119.7373 60.2505 -0.085 179.9029 -37.3604 80.4646 -158.5774 -158.1974 -40.3724 80.5856 83.8023 -158.3728 -37.4148 -29.306 88.6393 -150.8709 -154.0345 -36.0892 84.4006 87.9487 -154.106 -33.6162 41.3035 -76.5904 162.7514 -76.4556 165.6506 44.9923 162.4592 44.5654 -76.0929 -0.0106 179.9916 -179.9984 0.0038 -179.9993 -0.4167 -0.0113 179.5713 -179.9923 0.5851 0.0056 -179.417 0.0094 179.8807 -179.5839 0.2874 -74.047 167.5932 49.1683 45.1726 -73.1872 168.388 166.7049 48.3451 -70.0798 -167.0694 -48.7173 74.6647 73.2215 -168.4264 -45.0445 -48.3276 70.0245 -166.5935 -60.7908 179.3173 59.4658 58.9317 -60.9602 179.1883 -179.5175 60.5906 -59.2609 -177.3461 57.6267 -55.4801 62.0925 -62.9347 -176.0415 -60.256 174.7168 61.61 -61.6738 57.6681 176.9741 58.6076 177.9494 -62.7445 -178.3532 -59.0113 60.2947 -0.0075 -179.8558 179.4258 -0.4225 0.0 179.8483 -179.8713 -0.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 14804 LenP2D= 45694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.41D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00223 0.00287 0.00314 0.00346 0.00400 0.00430 0.00472 0.00747 0.00838 0.00918 0.01118 0.01372 0.01874 0.02004 0.02118 0.02127 0.02143 0.02163 0.02176 0.02188 0.02270 0.02358 0.02605 0.03207 0.03892 0.04130 0.04334 0.04579 0.04680 0.04752 0.05008 0.05072 0.05092 0.05154 0.05377 0.05435 0.05493 0.05528 0.05558 0.05589 0.05615 0.05627 0.05691 0.05780 0.05974 0.05988 0.06208 0.06285 0.06779 0.06828 0.07213 0.07297 0.07546 0.07721 0.08956 0.09250 0.09583 0.11275 0.11364 0.12228 0.12514 0.13069 0.13643 0.15318 0.15410 0.15623 0.15671 0.15920 0.15942 0.15996 0.16003 0.16026 0.16059 0.16075 0.16097 0.16128 0.16212 0.16239 0.16543 0.16842 0.19687 0.20184 0.20814 0.22006 0.22345 0.22649 0.24033 0.25012 0.26089 0.26808 0.27401 0.27735 0.28520 0.29118 0.29359 0.29445 0.29892 0.30264 0.30647 0.31120 0.32030 0.33674 0.33785 0.33908 0.33983 0.34002 0.34036 0.34058 0.34073 0.34093 0.34099 0.34128 0.34174 0.34187 0.34217 0.34231 0.34259 0.34294 0.34353 0.34386 0.34423 0.34555 0.34681 0.35045 0.35192 0.35267 0.35317 0.35423 0.37122 0.37689 0.40377 0.41682 0.42231 0.42625 0.43028 0.44727 0.45222 0.46274 0.46995 0.47639 0.50113 0.52897 0.58742 RFO step: Lambda=-5.15686410D-08. 1 2 0.00141221 0.00000079 0.00000048 0.00000004 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 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2.08639 2.08994 2.09335 2.08720 2.08698 2.07076 2.05878 1.90322 2.07024 1.92782 1.91359 1.78139 2.05250 1.88627 1.98402 1.86989 1.88018 1.79976 1.97011 1.92615 1.97654 1.91018 1.88044 1.83556 1.90188 1.94621 1.93273 1.97045 1.87679 1.83428 1.91359 1.96217 1.92166 1.96288 1.86965 1.84689 1.93377 1.94344 1.94221 1.93389 1.86508 2.08467 2.15059 2.04780 2.01198 2.15149 2.11971 2.12818 2.07759 2.07736 1.96603 1.90889 1.85274 1.91763 1.91189 1.90496 1.93753 1.85518 1.92369 1.98705 1.89511 1.86364 1.93050 1.99175 1.89821 1.87851 1.88388 1.87754 1.90306 1.92520 1.90958 1.89666 1.91235 1.91685 2.08785 2.11109 2.08425 2.08711 2.09539 2.10068 1.93841 1.93727 1.93201 1.88053 1.88679 1.88680 1.92581 1.91912 1.95479 1.89970 1.87290 1.89001 1.93585 1.93374 1.92479 1.88096 1.88924 1.89789 2.09571 2.08558 2.10189 -3.06075 0.08199 3.01824 0.93676 -1.17370 0.90534 3.07480 -1.19512 0.92552 -1.21227 3.01784 -1.30408 2.84131 0.78824 2.70927 -1.45285 0.64323 -1.33765 0.78342 2.87950 0.75972 2.89885 -1.27907 2.94325 -1.20080 0.90447 -1.20815 0.93098 3.03625 -0.62305 1.44969 -2.76450 -2.85120 -0.77846 1.29054 1.35701 -2.85344 -0.78444 2.82085 -0.33864 -1.38314 1.74056 0.68595 -2.47354 -0.60974 1.45518 -2.75033 -2.74456 -0.67965 1.39803 1.44033 -2.77794 -0.70026 0.25015 2.35743 -1.85247 -1.80178 0.30550 2.37878 2.37591 -1.79999 0.27329 0.21924 -1.88255 2.32807 -1.84022 2.34117 0.26861 2.35938 0.25759 -1.81497 -0.02025 3.12022 3.13820 -0.00452 -3.11792 0.03483 0.00613 -3.12431 3.13989 0.00130 -0.00049 -3.13908 -0.00271 -3.13917 3.12773 -0.00873 -1.05170 3.13976 1.04440 1.08117 -1.01055 -3.10591 -3.10950 1.08197 -1.01340 -3.04794 -0.95226 1.15002 1.06879 -3.11872 -1.01643 -1.02793 1.06775 -3.11316 -1.08388 3.11107 1.00887 1.04337 -1.04487 3.13611 -3.13957 1.05538 -1.04682 3.03047 0.84388 -1.17797 0.93789 -1.24870 3.01264 -1.13540 2.96120 0.93935 -1.44537 0.65377 2.74828 0.69310 2.79224 -1.39643 2.78426 -1.39979 0.69473 0.00410 -3.14104 -3.14045 -0.00240 -0.00255 -3.14056 3.13389 -0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.007714 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.823314e-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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 10 15 13 50 12 14 37 5 6 9 22 7 23 24 8 25 26 8 27 28 29 30 10 11 16 17 31 18 19 20 14 15 32 33 34 35 36 21 38 21 39 40 41 42 43 44 45 46 47 48 49 1.4091 1.4719 1.4762 0.9908 1.4997 1.4778 1.0307 1.5489 1.5636 1.5219 1.1088 1.551 1.1049 1.1079 1.5621 1.1068 1.1041 1.5679 1.1064 1.1047 1.1052 1.1057 1.4294 1.4136 1.4149 1.4158 1.0951 1.5588 1.5499 1.5482 1.5477 1.5294 1.1121 1.1118 1.1071 1.1068 1.1076 1.4138 1.0936 1.4096 1.0953 1.1058 1.1061 1.1066 1.1053 1.1041 1.106 1.1078 1.1045 1.1044 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 12 12 14 5 5 5 6 6 9 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 10 1 1 9 9 9 17 3 3 3 18 18 19 2 2 2 14 14 15 3 3 3 13 13 33 1 1 1 13 13 35 10 10 21 11 11 21 12 12 12 40 40 41 12 12 12 43 43 44 12 12 12 46 46 47 16 16 17 1 2 3 3 3 4 4 4 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 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 19 19 19 20 20 20 20 20 20 21 21 21 15 50 14 37 37 6 9 22 9 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 11 11 9 16 16 17 31 31 18 19 20 19 20 20 14 15 32 15 32 32 13 33 34 33 34 34 13 35 36 35 36 36 21 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 17 49 49 117.9517 109.0486 118.6224 110.4603 109.6436 102.0635 117.605 108.0795 113.6743 107.138 107.7199 103.1185 112.8731 110.3647 113.2499 109.4491 107.7374 105.1603 108.968 111.5183 110.7353 112.9033 107.5312 105.103 109.6417 112.4225 110.106 112.4618 107.1169 105.8182 110.7996 111.3495 111.2865 110.803 106.8558 119.4345 123.2297 117.3282 115.2793 123.267 121.4537 121.9346 119.0389 119.0235 112.6425 109.3686 106.1555 109.8747 109.5436 109.1477 111.0145 106.3004 110.2203 113.8395 108.5831 106.778 110.6094 114.1164 108.7647 107.6256 107.9415 107.5751 109.0349 110.3011 109.4149 108.6772 109.5642 109.8294 119.6232 120.955 119.4216 119.5842 120.0573 120.3579 111.0606 110.9978 110.6934 107.7473 108.1082 108.1068 110.3424 109.9532 112.0015 108.8456 107.3101 108.2904 110.915 110.7964 110.2847 107.7696 108.2444 108.7411 120.0751 119.4953 120.4293 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 15 15 10 10 10 50 50 50 14 14 14 37 37 37 12 12 12 37 37 37 6 6 6 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 6 6 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 11 11 4 4 10 10 1 1 9 9 9 9 31 31 3 3 3 19 19 19 20 20 20 3 3 3 18 18 18 20 20 20 3 3 3 18 18 18 19 19 19 2 2 2 15 15 15 32 32 32 2 2 2 14 14 14 32 32 32 10 10 38 38 11 11 39 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 10 10 15 15 15 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 9 16 13 35 36 14 15 32 18 19 20 18 19 20 13 33 34 13 33 34 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 10 11 10 11 10 11 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 1 16 1 16 17 31 17 31 21 38 21 38 21 39 21 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 33 34 3 33 34 3 33 34 1 35 36 1 35 36 1 35 36 17 49 17 49 16 49 16 -175.3527 4.711 172.9552 53.6917 -67.2307 51.8943 176.1886 -68.457 53.0333 -69.4525 172.9142 -74.7272 162.7869 45.1536 155.1906 -83.2901 36.8087 -76.6666 44.8527 164.9515 43.535 166.098 -73.2851 168.6419 -68.7952 51.8217 -69.2173 53.3457 173.9626 -35.7421 83.0089 -158.4427 -163.4097 -44.6586 73.8897 77.7106 -163.5383 -44.99 161.6471 -19.3865 -79.2243 99.7421 39.322 -141.7116 -34.9005 83.4181 -157.5476 -157.2111 -38.8925 80.1419 82.5664 -159.115 -40.0807 14.3969 135.1436 -106.0722 -103.1619 17.5849 136.3691 136.2013 -103.0519 15.7322 12.5009 -107.9289 133.3255 -105.5042 134.066 15.3204 135.1227 14.6928 -104.0528 -1.1561 178.7814 179.817 -0.2454 -178.6432 1.9965 0.3436 -179.0168 179.8957 0.0656 -0.0368 -179.8669 -0.1578 -179.8569 179.2027 -0.4965 -60.2455 179.9084 59.853 61.9554 -57.8908 -177.9461 -178.1489 62.0049 -58.0504 -174.6402 -54.567 65.8833 61.2348 -178.692 -58.2417 -58.9015 61.1717 -178.378 -62.1046 178.2501 57.8004 59.7754 -59.8699 179.6804 -179.8848 60.4699 -59.9799 173.6027 48.3272 -67.5151 53.7042 -71.5714 172.5863 -65.0799 169.6445 53.8022 -82.7991 37.4693 157.4792 39.7274 159.9958 -79.9943 159.537 -80.1945 39.8154 0.2329 -179.9683 -179.9344 -0.1356 -0.1389 -179.9359 179.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 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2.805095 7.505218 7.095991 6.749686 6.349297 5.264950 4.166133 6.995077 8.961892 7.722632 5.221240 3.091803 1.787188 0.000000 3.808398 6.507809 4.752875 2.189718 2.837837 1.106756 3.119123 2.211176 2.717795 3.540460 3.315503 5.220062 5.799037 5.172972 5.126903 4.596625 4.424825 4.911128 6.756564 5.139648 4.961044 3.067303 3.888540 2.735411 0.000000 2.806628 5.046590 3.153378 2.220467 3.390889 1.104099 3.373029 2.236437 2.976269 3.236825 4.135450 3.679876 4.290287 3.455066 3.971707 4.491058 5.181605 3.382951 5.163118 3.995841 5.323247 2.430428 4.293077 3.831126 1.783289 0.000000 5.067313 6.319553 6.268367 2.859092 2.187147 3.131993 1.106426 2.207987 4.324442 5.274475 5.116670 6.701622 6.444615 5.755252 6.371231 6.629556 6.505364 5.756016 7.914506 7.430454 7.152861 2.688626 2.456627 3.076366 3.968648 3.779980 0.000000 6.047161 7.825322 7.239087 3.400983 2.221110 3.363306 1.104731 2.236592 4.722453 5.940474 5.124945 7.547917 7.756622 7.023531 7.466177 7.191493 6.530277 6.574242 8.903648 7.967999 7.438715 3.780852 2.742184 2.446116 3.753539 4.298056 1.778795 0.000000 5.438867 7.497879 5.776226 3.337940 3.143987 2.210819 2.222145 1.105187 4.561376 5.509036 5.190239 5.792867 7.000422 6.002848 6.754710 6.749736 6.490834 4.843787 7.231947 5.924914 7.168997 3.864380 4.164995 3.215482 2.367609 2.874207 3.024609 2.405560 0.000000 4.723670 6.174696 4.783308 3.135688 3.320641 2.218169 2.216361 1.105676 4.547369 5.208213 5.559747 4.818908 5.820525 4.706161 5.902415 6.582864 6.867252 3.712454 6.110924 5.389907 7.301808 3.119090 4.153196 3.921307 3.037742 2.410688 2.357191 2.881006 1.775562 0.000000 4.562330 7.257228 7.051501 2.797278 2.681079 3.694740 4.132874 4.549930 2.167999 3.424506 1.095059 7.996729 6.990563 7.048643 5.865863 3.911975 2.169795 7.889490 9.426091 8.068429 3.428140 3.712708 2.886280 2.119352 3.386323 4.510407 4.864728 4.557699 4.916011 5.527259 0.000000 3.358149 2.133294 2.768253 5.938514 7.399254 6.045703 7.720521 7.068056 5.752751 4.569656 6.983471 3.996538 1.112137 2.174683 2.134917 4.955242 7.256330 4.998498 4.061868 4.958486 6.363434 5.296937 7.710584 8.123113 6.656984 5.153933 7.527466 8.816656 7.920783 6.760199 7.910420 0.000000 2.590415 2.627932 2.182313 3.800193 5.042388 3.683947 4.948025 4.278687 4.387007 3.916545 5.799612 3.078184 2.161798 1.111758 2.899112 5.068516 6.643231 3.056366 3.901798 4.321518 6.332717 3.033256 5.484503 5.896667 4.596545 2.879154 4.669795 6.010723 5.200413 3.800917 6.414935 3.073010 0.000000 3.873671 2.783034 2.112344 5.558928 6.828317 5.297972 6.652169 5.852557 5.997145 5.272686 7.391312 2.671394 2.162523 1.107051 3.503229 6.180656 8.077016 3.082065 2.727874 4.137143 7.546861 4.812987 7.265600 7.661731 6.111848 4.345694 6.322015 7.681280 6.668498 5.221565 8.091972 2.437367 1.790208 0.000000 2.126509 2.455672 4.042760 4.737364 6.133727 5.401723 6.935203 6.653806 4.047535 2.725637 5.031952 5.539447 2.155986 3.491425 1.106823 2.782646 5.077044 6.303165 6.168803 6.215093 4.117703 4.254422 6.243624 6.743955 5.881742 4.880260 6.872607 8.009471 7.557661 6.722174 6.038258 2.591215 3.738820 4.297689 0.000000 2.115953 3.344612 2.849940 4.783171 6.319560 4.931392 6.968393 6.300929 4.140677 2.808399 5.158016 4.286501 2.168053 2.993294 1.107644 2.897207 5.220390 5.313903 5.005867 4.661012 4.255340 4.535846 6.728542 6.791901 5.230162 4.187866 7.087989 8.022007 7.037994 6.350323 6.168277 2.334564 3.534989 3.893091 1.812091 0.000000 2.574097 4.108913 1.030708 4.084980 5.532369 3.450051 5.655022 4.552488 4.192463 3.533347 5.412773 2.095695 2.829268 2.066480 2.775532 4.372667 6.004912 2.884825 3.376922 2.523095 5.560306 3.926338 6.256709 6.017305 3.838847 2.391684 5.839017 6.640389 5.137093 4.388474 6.140332 3.296123 2.401485 2.959811 3.879497 2.586686 0.000000 2.760830 4.675451 4.998070 4.736824 6.058870 5.369503 7.162637 6.857907 3.474137 2.188535 3.910659 6.408386 4.066465 5.026107 2.555352 1.093641 3.432338 7.230405 7.317297 6.572885 2.171134 4.778764 6.266559 6.303770 5.420958 5.070091 7.430778 8.121092 7.559418 7.248062 5.005548 4.416679 5.194013 6.017592 2.287657 2.374942 4.417779 0.000000 5.321865 7.981853 7.956167 4.762786 5.084357 5.607611 6.559170 6.781672 3.459463 3.914763 2.181159 9.081636 7.622562 8.073555 6.201257 3.440916 1.095273 9.362730 10.406771 8.974100 2.178769 5.504105 5.148912 4.610467 5.155053 6.121475 7.220566 7.048414 7.136223 7.691407 2.495696 8.325657 7.718980 9.168732 6.100228 6.253329 7.037156 4.338780 0.000000 4.895340 4.942655 2.825160 5.384748 6.340543 4.548217 5.655716 4.549326 6.292838 6.077379 7.631079 2.211668 4.315212 2.775678 5.198692 7.247670 8.601880 1.105786 2.817926 3.510621 8.429971 4.876494 7.015589 7.078057 5.333557 3.684069 5.422415 6.486953 5.100964 3.658299 8.061058 4.802508 2.607455 2.560463 6.173559 5.472632 3.313146 7.397465 9.625335 0.000000 6.000156 6.493687 3.500580 6.329738 7.235171 5.140903 6.468685 5.096348 7.181913 7.025097 8.401485 2.211114 5.611330 4.096916 6.312970 8.105663 9.332327 1.106109 2.784136 2.810131 9.196112 6.084215 8.075972 7.774597 5.642965 4.284736 6.463030 7.149287 5.292306 4.293171 8.778964 5.931434 4.129632 3.954695 7.377148 6.313309 3.861003 8.259438 10.296925 1.786589 0.000000 4.566438 5.675971 2.816868 4.570396 5.496542 3.350864 4.859444 3.453865 5.453464 5.447939 6.648076 2.207607 4.808584 3.370626 5.192369 6.613023 7.639324 1.106601 3.513722 2.773403 7.619677 4.431556 6.372664 6.012072 3.899146 2.514945 4.978912 5.615687 3.768322 2.806384 6.993111 5.392920 3.097169 3.690706 6.249264 5.284204 2.754569 6.923689 8.588695 1.791086 1.791331 0.000000 6.548533 6.392952 3.450681 7.821246 9.018866 6.853169 8.538180 7.225225 8.311635 7.715335 9.571986 2.194266 5.348683 4.169651 6.266375 8.502148 10.228216 2.798642 1.105285 2.758701 9.739582 7.456684 9.776113 9.597012 7.308450 5.802048 8.476764 9.364951 7.559400 6.510079 10.185044 5.160339 4.811096 3.706423 7.257254 6.037719 4.230062 8.318224 11.245003 3.188909 2.582409 3.803994 0.000000 5.671455 5.387003 2.692938 7.503075 8.880846 6.778354 8.700607 7.492205 7.694387 6.835897 8.933225 2.188369 4.200854 3.446377 5.058660 7.406213 9.389643 3.507527 1.104064 2.771107 8.695497 7.107924 9.556403 9.463324 7.207884 5.674697 8.656911 9.644882 7.971886 6.934058 9.697426 3.750195 4.392533 3.122743 5.962612 4.696974 3.561514 7.039470 10.421151 3.821167 3.807121 4.363788 1.796935 0.000000 5.625312 4.839715 2.815453 7.146757 8.382671 6.486182 7.991217 6.901245 7.635682 6.943589 8.987614 2.215752 4.011730 2.917026 5.208193 7.773039 9.655439 2.799794 1.105952 3.507115 9.108567 6.569092 8.982869 9.112209 7.144694 5.437865 7.754335 8.919228 7.477510 6.147447 9.655655 3.844340 3.626062 2.148764 6.093917 5.223978 3.803183 7.545085 10.724589 2.620912 3.117850 3.830688 1.781072 1.791227 0.000000 4.742530 6.392790 2.706474 5.428779 6.617487 4.206008 6.453618 4.997622 5.679687 5.354386 6.652391 2.201967 5.089206 4.074336 5.053262 6.080882 7.257415 2.788412 3.501008 1.107755 6.997845 5.586777 7.564703 6.845024 4.181240 3.293230 6.857165 7.209582 5.098503 4.827753 7.183905 5.338039 4.349323 4.606782 6.138315 4.599541 2.354579 6.205363 8.143130 3.800221 3.169628 2.564182 3.783141 3.789345 4.378500 0.000000 6.142488 7.157907 3.416544 6.974495 8.118807 5.724738 7.738183 6.239288 7.352050 6.952985 8.397013 2.198013 5.875692 4.713498 6.211397 7.675396 9.012862 2.786041 2.777767 1.104503 8.680792 6.979099 9.050873 8.427684 5.820601 4.773410 8.008065 8.456132 6.292628 5.817358 8.922193 5.904353 5.155958 4.848752 7.298868 5.757097 3.579796 7.667434 9.916299 3.813197 2.603678 3.115575 2.551996 3.138817 3.794762 1.787137 0.000000 5.219404 6.294836 2.659431 6.641622 7.992108 5.658182 7.943250 6.570013 6.670561 5.984246 7.684343 2.191404 4.870090 4.103811 5.007841 6.459051 8.069635 3.505635 2.765899 1.104380 7.509180 6.631777 8.841230 8.300882 5.714632 4.639594 8.225514 8.790963 6.803642 6.310756 8.385508 4.731812 4.788557 4.431163 6.030923 4.342679 2.772269 6.272754 8.991723 4.367958 3.823190 3.791763 3.103266 2.553154 3.796988 1.792424 1.795384 0.000000 4.652150 6.938863 7.126882 5.476432 6.376298 6.247693 7.757608 7.692640 3.955336 3.435856 3.439442 8.419984 6.463740 7.268383 4.938351 2.173711 2.179968 9.086742 9.511017 8.334210 1.095801 5.898904 6.483146 6.241081 5.962371 6.333864 8.242671 8.505852 8.213266 8.375389 4.337650 6.898713 7.237653 8.322515 4.632962 4.771090 6.349776 2.490519 2.518115 9.348852 10.074151 8.556140 10.439738 9.281613 9.831959 7.724397 9.369923 8.075766 0.000000 3.878255 0.990752 4.019685 5.774485 6.942481 6.180339 7.086202 6.804923 5.985909 5.150739 7.296199 5.047193 2.028664 2.615043 3.277625 5.887080 7.847085 5.385434 5.130792 6.386757 7.227204 4.803069 7.006268 7.891265 7.077692 5.501381 6.562646 8.156049 7.819197 6.347642 8.051660 2.453171 2.774039 2.497461 3.418629 4.125379 4.529802 5.641160 8.914207 4.712805 6.330611 5.738642 6.137175 5.262572 4.458233 6.680510 7.229189 6.520941 7.923687 0.000000 0.3546457 0.1986664 0.1593231 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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 15203 LenP2D= 47016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -906.741499900015 -906.883113923687 -0.141614023672 -907.224601730113 -0.341487806426 -907.232452802838 -0.007851072725 -907.239769160847 -0.007316358009 -907.240705143280 -0.000935982433 -907.240734523133 -0.000029379853 -907.240738989376 -0.000004466243 -907.240792542905 -0.000053553530 -907.240793176060 -0.000000633155 -907.240793091867 0.000000084193 -907.240793318430 -0.000000226563 -907.240793329752 -0.000000011322 -907.240793330117 -0.000000000365 -907.240793330156 -0.000000000039 -907.240793330185 -0.000000000029 -907.240793330 16 9.040562759034e+02 -5.631441890106e+03 2.060940107603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51363935e-01 1.35712514e-01 1.71809689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 -0.013421700 0.024823693 -0.021356557 0.030681135 0.006957725 0.000484943 -0.004327188 0.003115853 0.016061608 -0.011993951 -0.005404085 0.003366972 -0.000472411 0.003671016 0.012232192 0.000130992 0.000990362 -0.012230515 0.006058016 0.007820746 0.005279016 0.006343238 0.006601030 -0.008551255 0.002236836 0.031123548 -0.003459795 0.006122254 -0.015748743 0.000271736 0.006604941 -0.008371083 -0.002611743 -0.007479772 0.001120844 -0.004195262 -0.010907434 -0.012320887 -0.005511150 0.015064757 -0.002057296 0.013411459 -0.003706590 0.005127255 0.019402866 -0.001173126 -0.016146761 0.001166036 0.012664996 -0.004674157 -0.001829512 -0.007424904 0.002328300 -0.019279050 -0.012923592 0.005169681 -0.003664593 -0.003806979 -0.001197037 0.000739734 -0.001306009 -0.011854691 0.000918323 -0.005022226 -0.004649119 0.003853762 -0.004144866 -0.001289037 0.005277415 0.003772671 -0.006530526 0.000083190 -0.000355784 -0.005850742 -0.003169405 -0.004374739 0.002219281 -0.003394810 -0.004106911 0.005805025 -0.000509688 0.005076378 0.004787705 0.004391731 0.007154654 -0.002988659 0.000255826 0.003471661 0.004807357 -0.005684207 0.003747594 0.006113096 -0.000453928 -0.009479339 -0.009926366 0.005091074 0.008263373 0.002532807 -0.006908427 -0.008537846 0.003186463 0.001623051 0.003681216 -0.001998449 0.005606792 -0.009188196 -0.005850825 0.003479924 0.004327640 -0.009691064 -0.001539229 -0.006706546 -0.001846303 0.000901116 0.005911103 -0.003534060 -0.000560189 0.004099051 0.003806230 0.002004424 -0.004101554 0.000439122 -0.005695630 0.004329600 -0.005036720 0.000038370 -0.004547522 -0.000002778 -0.004519931 0.000110384 -0.002424655 0.005582459 0.004769128 0.003315806 0.000027065 0.003930902 -0.006071419 -0.001883957 -0.002910959 0.001803014 -0.004981916 -0.000877746 0.000023238 0.005850789 -0.000112388 -0.006722792 0.000184817 -0.005142245 0.014499057 0.004404060 0.031123548 0.007823059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.273203330766 -907.273217798866 -0.000014468100 -907.273217730108 0.000000068759 -907.273217848505 -0.000000118397 -907.273217850359 -0.000000001854 -907.273217851858 -0.000000001499 -907.273217851947 -0.000000000089 -907.273217851938 0.000000000009 -907.273217852 8 9.025249526313e+02 -5.648618993632e+03 2.070334366058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784787 -18.758431 -13.974659 -9.954250 -9.953377 -9.948522 -9.937997 -9.917953 -9.903185 -9.898894 -9.897888 -9.894710 -9.892881 -9.892409 -9.883809 -9.883690 -9.882308 -9.881947 -9.881044 -9.879916 -9.879875 -0.961851 -0.925366 -0.821378 -0.771917 -0.745619 -0.718950 -0.690662 -0.677172 -0.654093 -0.628690 -0.623627 -0.616830 -0.614773 -0.604357 -0.555734 -0.537362 -0.513548 -0.496636 -0.494928 -0.491858 -0.476266 -0.460573 -0.437283 -0.427591 -0.420265 -0.416160 -0.407998 -0.399403 -0.392486 -0.390010 -0.385735 -0.371844 -0.370758 -0.362243 -0.355645 -0.354982 -0.340882 -0.333610 -0.331235 -0.322703 -0.321690 -0.317379 -0.313703 -0.309557 -0.297445 -0.290650 -0.286937 -0.286044 -0.284009 -0.281479 -0.276826 -0.271378 -0.268456 -0.265122 -0.261212 -0.219889 -0.212188 -0.184135 -0.166986 -0.028218 -0.018437 0.037212 0.037593 0.067563 0.079249 0.084903 0.091723 0.098230 0.101021 0.104964 0.109879 0.113790 0.116062 0.118367 0.121376 0.125859 0.131309 0.138510 0.138798 0.140053 0.149776 0.153871 0.156759 0.163385 0.166316 0.167439 0.168801 0.173149 0.181714 0.183011 0.184211 0.187704 0.196692 0.198482 0.201560 0.208284 0.208982 0.214977 0.217938 0.231089 0.234936 0.236930 0.239757 0.248647 0.251860 0.256723 0.260577 0.268119 0.271732 0.276271 0.277124 0.284842 0.291346 0.297986 0.304920 0.306813 0.311675 0.314056 0.319387 0.327817 0.331757 0.339424 0.343036 0.348464 0.364695 0.369260 0.374328 0.379319 0.380699 0.382064 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0.05162 0.05237 1.17431 0.81421 0.73062 0.64983 0.94742 0.87619 0.81458 0.20001 0.16778 0.05370 1.17439 0.81409 0.74718 0.62121 0.79326 0.90214 0.90145 0.07516 0.13230 0.15524 1.17431 0.81409 0.74567 0.53524 0.91653 0.89281 0.83185 0.11596 0.07718 0.26384 1.17438 0.81415 0.75034 0.52974 0.90594 0.90474 0.80446 0.13554 0.04647 0.20194 1.17428 0.81425 0.72481 0.69968 0.90840 0.87990 0.91187 0.20910 0.16636 0.21069 1.17427 0.81426 0.72673 0.68313 0.86812 0.92397 0.90984 0.14155 0.23781 0.20670 1.17427 0.81424 0.72524 0.70451 0.91661 0.90065 0.88627 0.22896 0.19848 0.17691 1.17441 0.81411 0.75235 0.54368 0.88624 0.92281 0.79609 0.01776 0.14452 0.19279 0.51276 0.24671 0.51493 0.25035 0.51579 0.30077 0.51498 0.26285 0.51766 0.26568 0.51576 0.26962 0.51568 0.27802 0.51604 0.27664 0.51620 0.27141 0.51782 0.25316 0.51444 0.28953 0.51058 0.25745 0.51778 0.28666 0.51024 0.25007 0.51226 0.27307 0.50399 0.21947 0.51731 0.23544 0.51637 0.26155 0.51284 0.26832 0.51017 0.27893 0.51136 0.27014 0.51037 0.28257 0.50944 0.26119 0.51322 0.28595 0.51069 0.28179 0.51061 0.28109 0.50937 0.25899 0.51641 0.26088 0.49088 0.17194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H -0.296554 -0.448961 -0.346493 -0.140001 -0.476325 -0.487501 -0.449640 -0.414242 0.307786 0.218606 -0.385462 0.260590 -0.088726 -0.428644 -0.316413 -0.367480 -0.267705 -0.699341 -0.686391 -0.726130 -0.244776 0.240534 0.234722 0.183441 0.222174 0.216661 0.214616 0.206300 0.207317 0.212391 0.229018 0.196035 0.231968 0.195564 0.239688 0.214666 0.276537 0.247255 0.222076 0.218836 0.210898 0.218509 0.207055 0.229366 0.200825 0.207524 0.208300 0.231643 0.222702 0.337184 0.00000 -7.86094423e-01 2.94346445e-01 -3.56339838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9981 0.7482 -0.9057 2.3178 -121.4485 -122.7088 -132.2689 -3.6867 -6.7234 -1.0352 4.0269 2.7666 -6.7935 -3.6867 -6.7234 -1.0352 44.8327 -25.9055 -66.1622 13.5404 9.3998 -16.0942 -12.0200 8.6465 13.2972 -6.1176 -5731.2924 -2392.5805 -2061.4017 365.1340 -141.8713 397.1635 436.2207 -124.7711 506.3159 -1321.9508 -1230.6990 -700.3644 186.4471 -41.5036 129.7719 0 -907.2732179 5.537E-9 1.325E-5 2.9938904,2.0569302,-5.0508206,-2.7409502,-4.9987021,-0.7696605 C01 [X(C18H29N1O2)] -0.7860944 0.2943464 -0.3563398 @ 0.000001753 -0.000016677 0.000011008 -0.000006862 -0.000015658 0.000000763 -0.000016166 -0.000002938 -0.000001548 0.000026997 -0.000063759 -0.000009591 0.000013957 -0.000046676 0.000037900 0.000005258 0.000025948 -0.000002930 0.000006753 0.000078315 -0.000011357 -0.000014873 0.000000474 -0.000028532 -0.000049133 0.000004605 0.000005007 0.000008661 -0.000004959 0.000006078 -0.000001711 0.000015273 -0.000003245 -0.000002790 0.000006797 0.000022460 -0.000002513 0.000007882 -0.000014733 0.000000959 -0.000001839 0.000006180 -0.000000974 0.000016289 0.000011844 0.000007091 0.000004673 -0.000005983 0.000002640 -0.000010368 0.000007299 -0.000005829 0.000000233 -0.000003326 0.000010180 -0.000003563 -0.000012553 0.000008340 0.000003686 -0.000013444 0.000006614 -0.000002377 -0.000005644 -0.000005949 0.000013930 0.000005378 -0.000004896 0.000022484 -0.000008072 -0.000002261 -0.000010874 -0.000005523 0.000008723 -0.000012199 -0.000002158 0.000008095 0.000008626 0.000009209 -0.000013989 -0.000013921 0.000002888 -0.000003535 -0.000017667 0.000000997 0.000008630 -0.000002962 0.000013711 0.000004402 0.000002540 0.000013773 -0.000000201 0.000012650 -0.000000485 -0.000001756 -0.000002343 0.000000329 0.000002950 0.000009274 -0.000006628 -0.000005564 -0.000001733 -0.000002367 -0.000005710 -0.000003381 -0.000002371 0.000004288 -0.000000904 -0.000001185 0.000000449 -0.000008152 0.000001134 0.000005624 -0.000000801 -0.000004622 0.000000615 0.000001593 -0.000001959 0.000001578 0.000005459 -0.000002189 0.000000504 -0.000002343 0.000000511 0.000001190 0.000003922 0.000002222 -0.000000060 -0.000000707 -0.000003150 -0.000005757 -0.000000301 0.000000097 0.000005085 -0.000000080 -0.000000411 0.000000399 0.000002103 -0.000000178 0.000002141 0.000001719 0.000004328 -0.000005842 -0.000001643 0.000002960 0.000000051 0.000001114 -0.000000736 0.000002445 -0.000000762 -0.000011157 262.19809999999984 AuxInfo=1/0/N:18,19,20,7,8,17,21,5,6,11,16,14,15,4,13,9,10,12,3,2,1/E:(1,2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:50OONCCCCCC3C3C3CCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s9;s3;s2;s3s13;s1s13;s10;s11;s12;s12;s12;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s14;s15;s15;s3;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000037464 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:18,19,20,7,8,17,21,5,6,11,16,14,15,4,13,9,10,12,3,2,1/E:(1,2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:50OONCCCCCC3C3C3CCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s9;s3;s2;s3s13;s1s13;s10;s11;s12;s12;s12;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s14;s15;s15;s3;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25538.inp" -scrdir="/scratch/" chk=000037464-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037464 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000318 0.000085 0.088952 0.024469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.949296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1768.4864157691 268 620 268 80 80 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 50 50 50 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 0 0 262.19809999999984 AuxInfo=1/0/N:18,19,20,7,8,17,21,5,6,11,16,14,15,4,13,9,10,12,3,2,1/E:(1,2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:50OONCCCCCC3C3C3CCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s9;s3;s2;s3s13;s1s13;s10;s11;s12;s12;s12;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s14;s15;s15;s3;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053535 0.000000 3.120686 3.787674 0.000000 2.779605 5.156614 4.825983 0.000000 4.285800 6.399088 6.245469 1.548911 0.000000 3.276018 5.680211 4.239101 1.563634 2.420006 0.000000 4.979418 6.733571 6.237261 2.428044 1.551043 2.496753 0.000000 4.566198 6.480659 5.149265 2.482475 2.476158 1.562105 1.567910 0.000000 2.397688 5.181152 5.031805 1.521902 2.626770 2.583063 3.858415 3.862294 0.000000 1.409120 4.257154 4.288800 2.548986 3.915725 3.326982 4.974132 4.748932 1.429365 0.000000 3.685610 6.447864 6.314053 2.583089 3.050584 3.546010 4.492322 4.694449 1.413604 2.428287 0.000000 4.492852 5.027379 1.499651 5.692698 6.959121 4.763378 6.655132 5.361821 6.128411 5.588627 7.378897 0.000000 2.444164 1.476216 2.487847 4.902806 6.330879 5.107190 6.655798 6.094043 4.825794 3.759636 6.117036 3.847892 0.000000 2.802392 2.492626 1.477799 4.610277 5.970996 4.405375 5.962549 5.166633 4.936584 4.187935 6.318106 2.560489 1.547691 0.000000 1.471906 2.405332 2.965475 4.247547 5.740684 4.634267 6.382225 5.894464 3.748592 2.469108 4.895528 4.464834 1.529395 2.578330 0.000000 2.484896 4.922746 5.099129 3.861720 5.092174 4.600069 6.282087 6.074718 2.481023 1.414860 2.817047 6.453890 4.386418 5.119762 2.879344 0.000000 4.226957 6.919105 6.901809 3.886066 4.458128 4.762840 5.906499 6.032806 2.473863 2.819528 1.415793 8.064656 6.534924 6.983199 5.128313 2.446003 0.000000 4.909772 5.469826 2.545334 5.385647 6.400831 4.316935 5.779363 4.464137 6.187332 5.973857 7.453362 1.558803 4.582536 3.064475 5.245765 7.072914 8.369069 0.000000 5.565849 5.332356 2.488521 7.064330 8.343590 6.246958 7.999446 6.769887 7.466151 6.776366 8.752635 1.549879 4.253525 3.145823 5.197300 7.538162 9.366893 2.544538 0.000000 5.089665 6.221495 2.436814 6.134184 7.384503 5.008650 7.163191 5.731920 6.399237 5.906343 7.470239 1.548238 4.891685 3.831947 5.129385 6.601581 8.040382 2.538028 2.524541 0.000000 3.758612 6.257387 6.375094 4.380773 5.306656 5.190193 6.670146 6.616740 2.859547 2.444997 2.441693 7.653105 5.793628 6.469368 4.292230 1.413765 1.409567 8.197794 8.818472 7.646386 0.000000 2.441227 4.252003 4.473058 1.108817 2.166698 2.167079 2.702441 2.828575 2.138432 2.682135 3.378235 5.410586 4.206527 3.944306 3.799537 4.064025 4.558651 5.083443 6.643956 6.118916 4.826794 0.000000 4.645348 6.457644 6.908576 2.224906 1.104862 3.422019 2.231455 3.448882 3.010570 4.228021 3.284491 7.733094 6.620822 6.440368 6.029675 5.309533 4.590297 7.201107 9.043055 8.274352 5.454454 2.502010 0.000000 4.884216 7.290454 6.834878 2.195667 1.107912 2.759831 2.185765 2.897483 2.851987 4.262507 2.805095 7.505218 7.095991 6.749686 6.349296 5.264950 4.166133 6.995077 8.961893 7.722633 5.221240 3.091804 1.787188 0.000000 3.808399 6.507809 4.752876 2.189718 2.837837 1.106756 3.119123 2.211175 2.717796 3.540460 3.315503 5.220062 5.799038 5.172973 5.126903 4.596625 4.424826 4.911127 6.756565 5.139648 4.961044 3.067304 3.888540 2.735411 0.000000 2.806628 5.046590 3.153378 2.220467 3.390890 1.104099 3.373030 2.236437 2.976269 3.236825 4.135450 3.679876 4.290287 3.455066 3.971706 4.491057 5.181604 3.382950 5.163119 3.995841 5.323246 2.430428 4.293077 3.831127 1.783289 0.000000 5.067313 6.319554 6.268367 2.859092 2.187147 3.131993 1.106425 2.207986 4.324442 5.274475 5.116670 6.701622 6.444615 5.755252 6.371230 6.629556 6.505364 5.756015 7.914506 7.430454 7.152861 2.688627 2.456627 3.076366 3.968647 3.779980 0.000000 6.047161 7.825322 7.239087 3.400983 2.221110 3.363306 1.104731 2.236592 4.722453 5.940475 5.124946 7.547916 7.756622 7.023531 7.466177 7.191493 6.530277 6.574242 8.903647 7.967999 7.438716 3.780853 2.742184 2.446116 3.753539 4.298056 1.778794 0.000000 5.438868 7.497880 5.776227 3.337940 3.143987 2.210819 2.222145 1.105188 4.561377 5.509037 5.190240 5.792866 7.000422 6.002848 6.754710 6.749736 6.490834 4.843787 7.231947 5.924914 7.168997 3.864380 4.164995 3.215482 2.367608 2.874208 3.024609 2.405560 0.000000 4.723670 6.174696 4.783308 3.135688 3.320641 2.218170 2.216361 1.105676 4.547369 5.208214 5.559747 4.818908 5.820525 4.706161 5.902415 6.582864 6.867252 3.712454 6.110924 5.389907 7.301808 3.119091 4.153197 3.921307 3.037741 2.410689 2.357191 2.881006 1.775561 0.000000 4.562331 7.257228 7.051501 2.797278 2.681079 3.694740 4.132874 4.549930 2.167999 3.424506 1.095059 7.996728 6.990563 7.048643 5.865863 3.911975 2.169795 7.889489 9.426091 8.068429 3.428141 3.712708 2.886280 2.119352 3.386323 4.510407 4.864728 4.557699 4.916011 5.527259 0.000000 3.358149 2.133294 2.768253 5.938515 7.399254 6.045703 7.720522 7.068056 5.752752 4.569656 6.983471 3.996538 1.112137 2.174683 2.134917 4.955243 7.256330 4.998498 4.061868 4.958486 6.363435 5.296937 7.710585 8.123114 6.656985 5.153933 7.527466 8.816656 7.920783 6.760199 7.910420 0.000000 2.590416 2.627932 2.182313 3.800193 5.042388 3.683948 4.948026 4.278687 4.387007 3.916546 5.799613 3.078184 2.161798 1.111758 2.899111 5.068517 6.643231 3.056366 3.901798 4.321519 6.332717 3.033256 5.484503 5.896668 4.596546 2.879155 4.669795 6.010723 5.200413 3.800917 6.414936 3.073010 0.000000 3.873671 2.783034 2.112344 5.558929 6.828317 5.297972 6.652169 5.852558 5.997146 5.272687 7.391313 2.671395 2.162522 1.107051 3.503230 6.180657 8.077017 3.082066 2.727874 4.137143 7.546862 4.812987 7.265601 7.661731 6.111849 4.345694 6.322015 7.681280 6.668498 5.221566 8.091972 2.437367 1.790208 0.000000 2.126509 2.455671 4.042760 4.737364 6.133728 5.401724 6.935203 6.653806 4.047536 2.725637 5.031952 5.539447 2.155986 3.491425 1.106823 2.782647 5.077044 6.303165 6.168803 6.215094 4.117703 4.254422 6.243624 6.743955 5.881743 4.880260 6.872607 8.009471 7.557662 6.722174 6.038258 2.591215 3.738820 4.297689 0.000000 2.115953 3.344611 2.849940 4.783172 6.319561 4.931392 6.968394 6.300930 4.140678 2.808400 5.158017 4.286501 2.168054 2.993294 1.107644 2.897207 5.220390 5.313903 5.005868 4.661013 4.255340 4.535846 6.728542 6.791902 5.230163 4.187867 7.087989 8.022007 7.037995 6.350324 6.168278 2.334564 3.534990 3.893091 1.812091 0.000000 2.574097 4.108912 1.030708 4.084980 5.532370 3.450052 5.655023 4.552488 4.192464 3.533347 5.412774 2.095694 2.829268 2.066480 2.775532 4.372667 6.004912 2.884825 3.376922 2.523095 5.560305 3.926337 6.256709 6.017305 3.838847 2.391684 5.839017 6.640389 5.137093 4.388474 6.140332 3.296123 2.401486 2.959811 3.879497 2.586686 0.000000 2.760831 4.675451 4.998070 4.736825 6.058871 5.369503 7.162637 6.857907 3.474138 2.188535 3.910659 6.408386 4.066466 5.026107 2.555352 1.093642 3.432338 7.230405 7.317297 6.572885 2.171134 4.778764 6.266559 6.303770 5.420958 5.070091 7.430778 8.121092 7.559419 7.248062 5.005548 4.416679 5.194014 6.017592 2.287658 2.374942 4.417779 0.000000 5.321866 7.981853 7.956167 4.762786 5.084357 5.607611 6.559170 6.781672 3.459462 3.914763 2.181159 9.081636 7.622563 8.073555 6.201257 3.440915 1.095273 9.362730 10.406771 8.974100 2.178769 5.504104 5.148911 4.610467 5.155053 6.121474 7.220566 7.048415 7.136223 7.691407 2.495696 8.325657 7.718980 9.168732 6.100228 6.253329 7.037156 4.338780 0.000000 4.895340 4.942655 2.825161 5.384748 6.340543 4.548217 5.655716 4.549326 6.292838 6.077379 7.631079 2.211668 4.315212 2.775678 5.198692 7.247671 8.601880 1.105786 2.817927 3.510621 8.429971 4.876493 7.015589 7.078057 5.333558 3.684069 5.422414 6.486952 5.100964 3.658299 8.061058 4.802509 2.607455 2.560463 6.173559 5.472633 3.313146 7.397465 9.625334 0.000000 6.000156 6.493687 3.500581 6.329738 7.235172 5.140904 6.468686 5.096348 7.181913 7.025098 8.401485 2.211113 5.611330 4.096917 6.312970 8.105663 9.332328 1.106110 2.784136 2.810131 9.196112 6.084215 8.075972 7.774597 5.642966 4.284737 6.463030 7.149287 5.292306 4.293171 8.778964 5.931434 4.129632 3.954696 7.377148 6.313310 3.861004 8.259438 10.296925 1.786590 0.000000 4.566438 5.675970 2.816868 4.570396 5.496543 3.350864 4.859445 3.453865 5.453464 5.447939 6.648076 2.207606 4.808583 3.370626 5.192368 6.613022 7.639324 1.106600 3.513721 2.773403 7.619677 4.431556 6.372664 6.012072 3.899147 2.514945 4.978911 5.615687 3.768322 2.806384 6.993111 5.392920 3.097169 3.690706 6.249264 5.284204 2.754569 6.923689 8.588695 1.791085 1.791332 0.000000 6.548532 6.392952 3.450681 7.821246 9.018866 6.853169 8.538180 7.225225 8.311635 7.715335 9.571986 2.194265 5.348683 4.169651 6.266375 8.502148 10.228216 2.798642 1.105285 2.758700 9.739581 7.456683 9.776113 9.597012 7.308450 5.802048 8.476763 9.364950 7.559400 6.510079 10.185043 5.160339 4.811096 3.706423 7.257254 6.037719 4.230061 8.318223 11.245002 3.188909 2.582408 3.803994 0.000000 5.671455 5.387003 2.692937 7.503075 8.880846 6.778353 8.700607 7.492205 7.694387 6.835897 8.933226 2.188369 4.200854 3.446377 5.058660 7.406213 9.389643 3.507527 1.104063 2.771106 8.695497 7.107923 9.556403 9.463323 7.207884 5.674696 8.656911 9.644881 7.971886 6.934058 9.697425 3.750195 4.392533 3.122742 5.962611 4.696974 3.561513 7.039469 10.421151 3.821167 3.807121 4.363787 1.796934 0.000000 5.625311 4.839715 2.815453 7.146757 8.382671 6.486182 7.991217 6.901245 7.635682 6.943589 8.987614 2.215753 4.011729 2.917026 5.208192 7.773039 9.655439 2.799795 1.105953 3.507115 9.108567 6.569091 8.982868 9.112209 7.144694 5.437865 7.754334 8.919227 7.477509 6.147447 9.655654 3.844339 3.626061 2.148764 6.093917 5.223978 3.803183 7.545085 10.724589 2.620912 3.117851 3.830688 1.781073 1.791228 0.000000 4.742530 6.392790 2.706474 5.428779 6.617487 4.206007 6.453618 4.997622 5.679687 5.354386 6.652391 2.201967 5.089206 4.074336 5.053262 6.080882 7.257415 2.788412 3.501009 1.107755 6.997845 5.586776 7.564703 6.845023 4.181240 3.293229 6.857165 7.209581 5.098503 4.827753 7.183905 5.338040 4.349324 4.606782 6.138315 4.599542 2.354580 6.205363 8.143130 3.800221 3.169628 2.564182 3.783141 3.789345 4.378500 0.000000 6.142488 7.157908 3.416544 6.974495 8.118808 5.724738 7.738184 6.239288 7.352051 6.952985 8.397014 2.198013 5.875692 4.713498 6.211397 7.675396 9.012863 2.786041 2.777767 1.104503 8.680792 6.979099 9.050873 8.427685 5.820602 4.773410 8.008065 8.456132 6.292628 5.817358 8.922193 5.904353 5.155959 4.848753 7.298868 5.757098 3.579796 7.667434 9.916300 3.813198 2.603679 3.115576 2.551996 3.138817 3.794763 1.787137 0.000000 5.219404 6.294836 2.659431 6.641622 7.992109 5.658182 7.943251 6.570013 6.670562 5.984246 7.684344 2.191404 4.870090 4.103811 5.007841 6.459051 8.069636 3.505636 2.765899 1.104380 7.509180 6.631777 8.841230 8.300883 5.714632 4.639594 8.225514 8.790964 6.803642 6.310756 8.385508 4.731812 4.788557 4.431164 6.030923 4.342679 2.772269 6.272754 8.991723 4.367959 3.823191 3.791763 3.103265 2.553154 3.796989 1.792425 1.795384 0.000000 4.652150 6.938863 7.126882 5.476432 6.376298 6.247693 7.757608 7.692640 3.955335 3.435855 3.439442 8.419983 6.463741 7.268383 4.938350 2.173711 2.179968 9.086741 9.511017 8.334210 1.095801 5.898904 6.483145 6.241081 5.962371 6.333863 8.242670 8.505852 8.213265 8.375389 4.337650 6.898713 7.237653 8.322515 4.632963 4.771089 6.349776 2.490518 2.518115 9.348852 10.074150 8.556140 10.439737 9.281612 9.831959 7.724396 9.369923 8.075765 0.000000 3.878255 0.990752 4.019685 5.774486 6.942482 6.180339 7.086202 6.804923 5.985910 5.150739 7.296199 5.047194 2.028664 2.615042 3.277625 5.887080 7.847085 5.385433 5.130792 6.386757 7.227204 4.803068 7.006268 7.891265 7.077693 5.501381 6.562647 8.156048 7.819197 6.347642 8.051660 2.453170 2.774038 2.497460 3.418629 4.125379 4.529801 5.641160 8.914207 4.712805 6.330611 5.738642 6.137174 5.262572 4.458232 6.680510 7.229189 6.520941 7.923687 0.000000 C18H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:18,19,20,7,8,17,21,5,6,11,16,14,15,4,13,9,10,12,3,2,1/E:(1,2,3)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,16.3,17.3/rA:50OONCCCCCC3C3C3CCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s9;s3;s2;s3s13;s1s13;s10;s11;s12;s12;s12;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s14;s15;s15;s3;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3546456 0.1986664 0.1593230 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= 17020 NPrTT= 84783 LenC2= 15203 LenP2D= 47016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -906.812527777948 -906.939394421006 -0.126866643059 -907.252632586722 -0.313238165716 -907.261824608599 -0.009192021877 -907.271473747539 -0.009649138940 -907.272875132315 -0.001401384776 -907.272919799268 -0.000044666953 -907.272927169815 -0.000007370547 -907.273232957560 -0.000305787745 -907.273233227984 -0.000000270424 -907.273233427557 -0.000000199573 -907.273233726794 -0.000000299237 -907.273233737700 -0.000000010906 -907.273233738006 -0.000000000307 -907.273233738066 -0.000000000060 -907.273233738084 -0.000000000018 -907.273233738 16 9.025248203138e+02 -5.648618613221e+03 2.070334143400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645291. IVT= 237790 IEndB= 237790 NGot= 939524096 MDV= 289611226 LenX= 289611226 LenY= 289538961 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= 36046 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421980. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.94D+02 9.12D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.22D+01 2.12D+00. 150 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.09D-01 4.15D-02. 150 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.67D-05 4.03D-04. 69 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.23D-09 9.10D-06. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.42D-13 5.90D-08. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.53D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 674 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.777 -5.058 216.426 -17.313 12.064 167.651 378.698 1.486 358.857 -46.776 28.128 284.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5751.700S Sun May 7 02:34:57 2017 -18.78477 -18.75844 -13.97468 -9.95426 -9.95338 -9.94851 -9.93800 -9.91796 -9.90319 -9.89890 -9.89790 -9.89471 -9.89289 -9.89241 -9.88381 -9.88369 -9.88231 -9.88195 -9.88105 -9.87992 -9.87987 -0.96184 -0.92537 -0.82138 -0.77192 -0.74562 -0.71895 -0.69066 -0.67717 -0.65410 -0.62869 -0.62363 -0.61683 -0.61478 -0.60436 -0.55574 -0.53736 -0.51355 -0.49664 -0.49493 -0.49186 -0.47626 -0.46057 -0.43729 -0.42759 -0.42027 -0.41616 -0.40800 -0.39940 -0.39248 -0.39001 -0.38573 -0.37185 -0.37076 -0.36224 -0.35565 -0.35498 -0.34088 -0.33361 -0.33123 -0.32270 -0.32169 -0.31738 -0.31371 -0.30956 -0.29744 -0.29065 -0.28694 -0.28604 -0.28401 -0.28148 -0.27683 -0.27138 -0.26845 -0.26512 -0.26121 -0.21989 -0.21219 -0.18414 -0.16700 -0.02823 -0.01844 0.03721 0.03760 0.06757 0.07925 0.08491 0.09172 0.09824 0.10102 0.10497 0.10989 0.11379 0.11607 0.11837 0.12137 0.12586 0.13130 0.13851 0.13880 0.14006 0.14977 0.15387 0.15675 0.16338 0.16632 0.16744 0.16881 0.17315 0.18172 0.18301 0.18421 0.18771 0.19670 0.19849 0.20156 0.20829 0.20898 0.21497 0.21793 0.23108 0.23493 0.23692 0.23975 0.24865 0.25186 0.25672 0.26057 0.26812 0.27172 0.27627 0.27712 0.28484 0.29135 0.29800 0.30492 0.30681 0.31168 0.31404 0.31939 0.32781 0.33174 0.33942 0.34303 0.34847 0.36469 0.36924 0.37433 0.37929 0.38069 0.38205 0.38608 0.38945 0.39571 0.39611 0.40420 0.40467 0.41862 0.42265 0.42359 0.43227 0.43572 0.44387 0.44865 0.45837 0.46293 0.47048 0.47505 0.47871 0.48523 0.49340 0.50343 0.51152 0.52783 0.53770 0.54468 0.55506 0.56093 0.59662 0.60096 0.61031 0.62586 0.64008 0.65658 0.66836 0.67623 0.68192 0.72739 0.73507 0.76148 0.77593 0.78525 0.79353 0.81835 0.83348 0.87308 0.89153 0.90180 0.92847 0.93279 0.94673 0.95062 0.96382 0.96545 0.97111 0.97745 0.98680 0.99553 1.00364 1.01708 1.02444 1.04189 1.04647 1.05392 1.06343 1.06687 1.07953 1.09058 1.11295 1.11883 1.13285 1.13644 1.14595 1.15184 1.16951 1.17913 1.18862 1.20034 1.21778 1.23525 1.24317 1.25184 1.26484 1.28114 1.29286 1.30461 1.30793 1.33119 1.34519 1.40429 1.42324 1.46269 1.48607 1.56728 1.59598 1.72420 1.84560 22.33451 22.48174 22.52817 22.53277 22.56541 22.59274 22.60274 22.62673 22.64422 22.64497 22.65304 22.65591 22.66065 22.68083 22.69969 22.71201 22.73648 22.80175 31.54400 41.50725 41.58513 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H -0.296545 -0.448888 -0.346503 -0.140264 -0.476416 -0.487548 -0.449615 -0.414028 0.307919 0.218530 -0.385366 0.260671 -0.088936 -0.428785 -0.316291 -0.367500 -0.267673 -0.699251 -0.686534 -0.725985 -0.244802 0.240614 0.234743 0.183475 0.222166 0.216673 0.214604 0.206292 0.207266 0.212337 0.228994 0.196056 0.231998 0.195625 0.239686 0.214638 0.276561 0.247259 0.222070 0.218797 0.210881 0.218495 0.207068 0.229390 0.200832 0.207494 0.208275 0.231608 0.222726 0.337184 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 O O N C C C C C C C C C C C C C C C C C C -0.296545 -0.111704 -0.069942 0.100350 -0.058198 -0.048708 -0.028719 0.005575 0.307919 0.218530 -0.156372 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