Gaussian 09 GINC-KIMIK2033 CBGUSER 000267092 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1961999999998 0 1 AuxInfo=1/0/N:20,22,23,13,11,12,9,10,14,15,8,17,18,19,16,21,6,4,5,7,2,3,1/E:(5,6)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NNN2NCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s14;s1s4s6;s4;s5s6s17;s2s7s17;s4;s3s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25567.inp" -scrdir="/scratch/" chk=000267092.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267092 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 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 20 20 20 22 22 22 23 23 23 15 16 19 21 16 17 20 18 21 22 16 18 19 21 23 9 10 14 24 11 25 26 12 27 28 13 29 30 13 31 32 33 34 15 35 36 37 38 18 19 39 40 41 42 43 44 45 46 47 1.4897 1.3464 1.2165 1.2166 1.3883 1.4174 1.4631 1.3904 1.4337 1.4828 1.386 1.3923 1.4432 1.4243 1.4893 1.5419 1.5431 1.5421 1.1179 1.535 1.1051 1.1066 1.5347 1.1065 1.1055 1.5348 1.107 1.1061 1.5348 1.1061 1.107 1.1058 1.1069 1.5205 1.1077 1.1116 1.1024 1.1031 1.4224 1.4377 1.1054 1.114 1.1054 1.1045 1.1072 1.1045 1.1067 1.1036 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 16 17 18 18 21 16 19 19 21 9 9 9 10 10 14 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 8 8 8 15 15 35 1 1 1 14 14 37 1 1 4 4 4 18 5 5 6 2 2 7 4 4 4 39 39 40 3 3 5 5 5 5 42 42 43 7 7 7 45 45 46 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 17 20 20 21 22 22 18 21 23 23 10 14 24 14 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 4 6 6 18 19 19 6 17 17 7 17 17 39 40 41 40 41 41 5 7 7 42 43 44 43 44 44 45 46 47 46 47 47 115.0398 105.4934 128.7826 125.7233 119.8844 120.3622 119.7534 103.7006 126.2163 118.3301 115.4535 110.2593 111.2591 108.5365 109.6814 108.2304 108.8024 110.9858 110.3509 109.9401 109.6399 109.7071 106.0987 110.9662 109.9878 110.1501 109.6821 109.7787 106.1617 111.3628 109.8528 109.7774 109.7758 109.9246 106.0064 111.3088 109.791 109.865 109.9378 109.7862 106.0146 111.1412 109.9827 109.7588 109.9857 109.7618 106.0847 111.7451 110.5765 109.9234 110.3221 109.0553 104.9921 101.7537 107.8357 107.4291 114.3114 114.2304 110.496 118.8187 127.6852 113.496 106.1821 129.5781 124.2398 128.3883 120.4839 111.1278 119.8755 128.2548 111.8698 110.7662 110.0228 110.8045 108.3113 108.6054 108.2518 120.2663 122.4279 117.3058 110.2228 110.0824 110.2042 108.9306 108.4061 108.9543 109.8323 110.4046 110.4073 108.9037 108.9347 108.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 17 17 20 20 16 16 20 20 16 16 16 17 17 17 21 21 22 22 18 18 22 22 18 18 18 21 21 21 18 18 16 16 21 21 23 23 19 19 23 23 19 19 19 21 21 21 10 10 10 14 14 14 24 24 24 9 9 9 14 14 14 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 35 35 35 36 36 36 4 4 19 19 4 4 18 18 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 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 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 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 16 16 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 14 37 38 4 6 1 6 1 6 18 19 18 19 39 40 41 39 40 41 6 17 6 17 3 7 3 7 42 43 44 42 43 44 1 4 5 17 2 17 2 17 3 5 3 5 45 46 47 45 46 47 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 15 35 36 15 35 36 15 35 36 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 1 37 38 1 37 38 1 37 38 5 6 5 6 2 7 2 7 177.9787 57.4022 -61.7105 -179.5944 0.3888 -179.9257 0.0887 -0.2075 179.807 -0.0742 179.9705 -179.8036 0.2411 59.6903 179.4135 -60.913 -120.6441 -0.9209 118.7526 179.9959 0.0131 -0.0881 179.9291 179.9796 -0.019 0.0631 -179.9356 -60.7065 179.1083 58.9056 119.2097 -0.9755 -121.1783 179.9523 -0.0637 -179.9716 0.0126 179.947 -0.0317 -0.1062 179.9151 -179.9681 0.0305 0.0838 -179.9176 1.2138 -118.8935 121.3615 -178.8337 61.0589 -58.6861 56.6185 178.3696 -64.9393 178.544 -59.7049 56.9862 -61.7719 59.9792 176.6703 -56.693 64.8526 -178.47 -179.5469 -58.0014 58.6761 61.8849 -176.5695 -59.8921 67.3795 -55.9271 -171.3929 -170.3601 66.3333 -49.1325 -52.1465 -175.453 69.0811 -56.1471 65.6888 -178.1195 -178.3129 -56.477 59.7147 65.5471 -172.617 -56.4253 56.2557 178.218 -65.5656 -65.4689 56.4934 172.7099 178.2496 -59.7882 56.4283 55.1979 177.2397 -66.4093 -66.6826 55.3592 171.7102 177.085 -60.8731 55.4778 -55.2529 -177.2929 66.3525 -177.13 60.83 -55.5246 66.6141 -55.4259 -171.7804 162.6517 -81.4174 47.2388 -73.8978 42.033 170.6893 40.9223 156.8532 -74.4905 -179.9751 0.0394 -0.0167 179.9977 -0.0045 179.972 -179.9526 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17391 NPrTT= 88126 LenC2= 13560 LenP2D= 41822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.25D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00268 0.00309 0.00460 0.00481 0.00487 0.00565 0.00587 0.00790 0.00994 0.01158 0.01269 0.01294 0.01428 0.01570 0.01666 0.01716 0.01749 0.01836 0.01865 0.02043 0.02686 0.03512 0.03618 0.03639 0.03822 0.03873 0.03964 0.04188 0.04540 0.04752 0.04810 0.04820 0.04844 0.05452 0.05477 0.05546 0.05914 0.06179 0.06508 0.07297 0.07371 0.07484 0.07577 0.07604 0.07709 0.08028 0.08093 0.08113 0.08159 0.08221 0.08324 0.08372 0.08942 0.11298 0.11962 0.12138 0.12324 0.13161 0.14569 0.15106 0.15838 0.15988 0.16001 0.16001 0.16013 0.16033 0.16041 0.16103 0.16258 0.17832 0.20825 0.21339 0.22647 0.23435 0.24784 0.24971 0.24993 0.24999 0.25000 0.25005 0.25089 0.25255 0.26160 0.26548 0.27103 0.27573 0.27631 0.27792 0.28849 0.28998 0.29198 0.30498 0.31745 0.31922 0.32252 0.32506 0.32588 0.32885 0.32918 0.32921 0.32939 0.32951 0.32972 0.32988 0.33014 0.33038 0.33061 0.33086 0.33105 0.33122 0.33153 0.33193 0.33198 0.33278 0.33317 0.33362 0.33394 0.34034 0.34266 0.34791 0.35962 0.36508 0.37417 0.38577 0.39955 0.41721 0.41911 0.45365 0.46231 0.47141 0.48155 0.57088 0.76971 0.96351 RFO step: Lambda=-6.32678795D-09. 1 2 0.00080197 0.00000028 0.00000019 0.00000001 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 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 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 2.83330 2.57648 2.40673 2.39088 2.61204 2.67274 2.78097 2.61861 2.67843 2.78712 2.57407 2.62483 2.73027 2.68666 2.79834 2.93419 2.93271 2.93344 2.10451 2.92546 2.09298 2.09975 2.92309 2.09949 2.09440 2.92276 2.09761 2.09236 2.92262 2.09251 2.09747 2.09232 2.09751 2.88617 2.09362 2.09293 2.08607 2.08976 2.65286 2.71121 2.08490 2.07995 2.08453 2.08419 2.07801 2.08465 2.07830 2.08315 2.08298 2.01344 1.84286 2.21640 2.22391 2.09013 2.10491 2.08814 1.79990 2.21796 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-0.00250 3.13840 -3.14063 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003249 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.223944e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 17 17 20 20 20 22 22 22 23 23 23 15 16 19 21 16 17 20 18 21 22 16 18 19 21 23 9 10 14 24 11 25 26 12 27 28 13 29 30 13 31 32 33 34 15 35 36 37 38 18 19 39 40 41 42 43 44 45 46 47 1.4993 1.3634 1.2736 1.2652 1.3822 1.4144 1.4716 1.3857 1.4174 1.4749 1.3621 1.389 1.4448 1.4217 1.4808 1.5527 1.5519 1.5523 1.1137 1.5481 1.1076 1.1111 1.5468 1.111 1.1083 1.5467 1.11 1.1072 1.5466 1.1073 1.1099 1.1072 1.11 1.5273 1.1079 1.1075 1.1039 1.1059 1.4038 1.4347 1.1033 1.1007 1.1031 1.1029 1.0996 1.1031 1.0998 1.1024 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 16 17 18 18 21 16 19 19 21 9 9 9 10 10 14 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 8 8 8 15 15 35 1 1 1 14 14 37 1 1 4 4 4 18 5 5 6 2 2 7 4 4 4 39 39 40 3 3 5 5 5 5 42 42 43 7 7 7 45 45 46 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 17 20 20 21 22 22 18 21 23 23 10 14 24 14 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 4 6 6 18 19 19 6 17 17 7 17 17 39 40 41 40 41 41 5 7 7 42 43 44 43 44 44 45 46 47 46 47 47 115.3618 105.5879 126.9906 127.4209 119.7558 120.6025 119.6417 103.1265 127.0795 117.5998 115.3207 110.139 112.5748 107.8797 110.1269 107.5821 108.3707 112.1228 110.6125 108.541 109.3737 109.2703 106.7641 112.1805 108.729 109.7387 109.1504 110.1445 106.7349 111.4752 109.1525 109.8972 109.0796 110.3686 106.7407 111.307 109.9662 109.2665 110.2892 109.149 106.7462 110.9398 110.2545 109.2295 110.266 109.22 106.8315 113.0023 109.5508 109.3916 109.255 108.4577 107.0009 106.5994 107.6499 108.1145 113.2909 112.3887 108.5589 119.2705 126.8239 113.9056 105.2441 131.1758 123.5799 126.052 121.8121 112.1359 121.7087 127.0348 111.2565 110.2799 107.7907 110.2564 109.822 108.8007 109.8841 122.0223 121.4617 116.516 110.0688 107.5092 110.1536 110.2801 108.6619 110.1652 107.2236 110.1108 110.0765 110.5809 110.6243 108.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 17 17 20 20 16 16 20 20 16 16 16 17 17 17 21 21 22 22 18 18 22 22 18 18 18 21 21 21 18 18 16 16 21 21 23 23 19 19 23 23 19 19 19 21 21 21 10 10 10 14 14 14 24 24 24 9 9 9 14 14 14 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 35 35 35 36 36 36 4 4 19 19 4 4 18 1 1 1 1 1 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 6 6 6 6 7 7 7 7 7 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 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 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 16 16 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 14 37 38 4 6 1 6 1 6 18 19 18 19 39 40 41 39 40 41 6 17 6 17 3 7 3 7 42 43 44 42 43 44 1 4 5 17 2 17 2 17 3 5 3 5 45 46 47 45 46 47 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 15 35 36 15 35 36 15 35 36 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 1 37 38 1 37 38 1 37 38 5 6 5 6 2 7 2 179.2259 57.3672 -59.7301 -178.1862 1.858 -179.9915 -0.0302 0.2793 -179.7594 0.0172 -179.806 179.7448 -0.0784 60.6117 -179.505 -59.5599 -119.0598 0.8235 120.7685 -179.8615 0.1187 0.2131 -179.8067 -179.9855 0.0218 -0.0594 179.9479 -58.8483 -178.9937 60.9512 121.2263 1.0809 -118.9743 179.9871 0.0293 179.9648 -0.0171 -179.906 0.1347 0.0002 -179.9591 179.8493 -0.158 -0.0587 179.934 0.4774 -119.8832 120.8708 -179.6054 60.034 -59.212 54.3418 176.7187 -66.4621 177.6665 -59.9567 56.8626 -62.8117 59.5652 176.3845 -54.602 66.2153 -177.3819 -179.3437 -58.5264 57.8764 62.7362 -176.4465 -60.0437 65.2676 -56.8009 -173.7973 -171.401 66.5305 -50.4659 -53.9688 -176.0373 66.9663 -55.3087 65.2544 -178.0032 -178.3868 -57.8238 58.9186 65.0727 -174.3643 -57.6218 55.6975 178.2247 -64.9204 -64.8762 57.651 174.506 178.2478 -59.225 57.6299 55.1047 177.5519 -65.3448 -65.501 56.9462 174.0495 177.5286 -60.0242 57.0791 -55.2356 -177.6761 65.2196 -177.5764 59.983 -57.1212 65.4514 -56.9892 -174.0934 177.3256 -64.4595 59.0516 -60.4401 57.7748 -178.714 55.8617 174.0767 -62.4122 -179.9828 -0.0001 -0.1426 179.8402 -0.1431 179.8135 -179.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1961999999998 AuxInfo=1/0/N:20,22,23,13,11,12,9,10,14,15,8,17,18,19,16,21,6,4,5,7,2,3,1/E:(5,6)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NNN2NCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s14;s1s4s6;s4;s5s6s17;s2s7s17;s4;s3s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.448888 0.000000 7.054583 4.621386 0.000000 2.354246 3.097064 5.429360 0.000000 4.842607 4.150880 2.300774 3.593801 0.000000 2.452699 4.711027 4.796728 2.320107 2.505205 0.000000 5.866442 2.304730 2.316666 3.768186 2.440773 4.159352 0.000000 3.728831 9.164444 10.063674 6.070913 7.766094 5.313658 9.346482 0.000000 4.478679 9.806044 10.203509 6.741324 7.939281 5.615888 9.740541 1.541940 0.000000 4.806109 10.185707 11.480088 7.127774 9.183247 6.698102 10.606143 1.543056 2.531079 0.000000 5.914169 11.240532 11.379043 8.178128 9.150860 6.919268 11.076007 2.535563 1.534987 2.960124 0.000000 6.165365 11.572610 12.535938 8.498941 10.248290 7.822730 11.843817 2.535989 2.960780 1.534747 2.531909 0.000000 6.647251 12.086849 12.644000 8.990483 10.376360 8.028874 12.154775 2.970843 2.535379 2.534405 1.534794 1.534843 0.000000 2.335372 7.769002 9.098390 4.683353 6.809748 4.304740 8.140912 1.542102 2.545583 2.522283 3.906958 3.891566 4.391617 0.000000 1.489685 6.759661 7.628947 3.686021 5.331079 2.835567 6.830437 2.535240 3.098069 3.878502 4.495993 5.065077 5.369637 1.520519 0.000000 1.346439 4.382559 5.723687 1.388320 3.551527 1.386041 4.546169 4.876209 5.450878 6.075082 6.861480 7.366611 7.758807 3.598257 2.393728 0.000000 3.509580 2.390129 4.042932 1.417436 2.441930 2.321488 2.386590 7.102914 7.620834 8.290697 9.014154 9.586584 9.975320 5.820161 4.606400 2.233359 0.000000 3.506263 3.672780 3.549119 2.270697 1.390420 1.392292 2.780457 6.679314 6.999829 8.026914 8.305120 9.186898 9.420006 5.595365 4.177365 2.184883 1.422386 0.000000 4.869667 1.216488 3.658238 2.583216 2.936707 3.695507 1.443222 8.515923 9.051674 9.661586 10.451228 10.983096 11.402405 7.200269 6.033432 3.646410 1.437733 2.528149 0.000000 2.954038 3.134271 6.561867 1.463067 4.951547 3.739017 4.591923 6.530011 7.375894 7.327801 8.831401 8.790701 9.438165 5.046990 4.440604 2.571489 2.563466 3.693324 3.188699 0.000000 5.920918 3.635025 1.216568 4.215857 1.433654 3.777044 1.424284 9.085115 9.317440 10.458181 10.560504 11.578870 11.758407 8.038762 6.605331 4.578572 2.826364 2.444390 2.557434 5.351719 0.000000 5.458686 5.633582 2.792758 4.751823 1.482844 3.010428 3.806093 7.783199 7.740537 9.283779 8.790943 10.175657 10.137874 7.074909 5.554993 4.332344 3.803222 2.493271 4.419536 6.186131 2.522738 0.000000 7.278693 2.767794 2.735253 5.074584 3.777124 5.648639 1.489292 10.813099 11.223500 12.045398 12.564783 13.303459 13.636666 9.579328 8.299614 5.981739 3.769482 4.268339 2.518107 5.658048 2.463706 4.986226 0.000000 3.927683 9.196523 9.851338 6.155791 7.586518 5.227959 9.248818 1.117941 2.173337 2.170285 2.780045 2.776734 3.338736 2.176963 2.712956 4.933430 7.088354 6.575951 8.495487 6.717872 8.917421 7.524198 10.713587 0.000000 4.209601 9.296331 9.302215 6.306588 7.076190 4.883696 9.012394 2.187253 1.105116 3.496019 2.172042 3.965062 3.489865 2.795339 2.759075 4.956739 7.021358 6.249988 8.448835 7.131277 8.478404 6.764282 10.496792 2.510803 0.000000 4.672315 9.916890 10.521369 6.889880 8.272923 5.951647 9.963001 2.183080 1.106558 2.814646 2.173982 3.381046 2.825360 2.767893 3.465155 5.680644 7.820385 7.293616 9.221052 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1.548089 2.978675 0.000000 6.340530 11.838944 12.546752 8.707771 10.225773 7.872326 11.937025 2.571713 2.981483 1.546833 2.548303 0.000000 6.749308 12.185727 12.568174 9.073260 10.291246 8.036876 12.119443 3.011451 2.557711 2.554053 1.546659 1.546585 0.000000 2.426714 7.918996 9.145252 4.793709 6.801385 4.331851 8.194227 1.552309 2.582853 2.544807 3.959903 3.934496 4.441782 0.000000 1.499320 6.817738 7.639590 3.707424 5.292561 2.834668 6.815025 2.568110 3.143492 3.917911 4.571726 5.134238 5.442122 1.527295 0.000000 1.363415 4.413913 5.739539 1.382231 3.508087 1.362139 4.516672 4.972775 5.441666 6.218789 6.897465 7.524665 7.835586 3.689820 2.420341 0.000000 3.522872 2.425180 4.094308 1.414355 2.437582 2.317229 2.376731 7.190724 7.565654 8.443422 8.999074 9.747483 10.018782 5.911117 4.626264 2.227471 0.000000 3.492480 3.694526 3.589535 2.239476 1.385710 1.389002 2.740691 6.698624 6.928752 8.089473 8.259113 9.253370 9.414650 5.634401 4.175852 2.155019 1.403831 0.000000 4.890531 1.273584 3.701670 2.594364 2.927881 3.682707 1.444798 8.614558 8.981145 9.839831 10.418937 11.166442 11.442171 7.303941 6.054099 3.642685 1.434713 2.501426 0.000000 2.934342 3.209137 6.649949 1.471625 4.956193 3.716232 4.648007 6.665900 7.321402 7.553386 8.846949 9.038753 9.522410 5.142771 4.430572 2.554220 2.587600 3.679220 3.254399 0.000000 5.899383 3.707747 1.265200 4.207951 1.417362 3.739940 1.421717 9.051308 9.170064 10.478401 10.416932 11.584197 11.670097 8.050343 6.571545 4.542909 2.829411 2.424591 2.566249 5.391921 0.000000 5.386311 5.675039 2.825425 4.706514 1.474882 2.957628 3.776239 7.631780 7.564063 9.153660 8.597824 10.023847 9.968616 6.991424 5.469667 4.262659 3.786553 2.485224 4.402650 6.160853 2.500390 0.000000 7.268433 2.809580 2.727741 5.064694 3.744313 5.602094 1.480817 10.842265 11.082746 12.155700 12.442727 13.406100 13.591921 9.634752 8.279077 5.946602 3.747954 4.220486 2.502533 5.719013 2.452531 4.952885 0.000000 4.112307 9.466874 9.851682 6.371972 7.548931 5.260065 9.336995 1.113661 2.170929 2.166299 2.815960 2.810305 3.381118 2.177058 2.756086 5.093314 7.251815 6.634726 8.678020 6.979046 8.913338 7.343139 10.810326 0.000000 4.203059 9.209381 9.146171 6.229766 6.916367 4.821967 8.835839 2.201913 1.107557 3.514085 2.181931 3.987017 3.511219 2.843501 2.820088 4.915547 6.920895 6.149301 8.323031 7.027012 8.290500 6.576926 10.298445 2.510767 0.000000 4.603540 9.767856 10.387765 6.755704 8.125207 5.879710 9.771974 2.177786 1.111140 2.821722 2.183253 3.393815 2.838071 2.788045 3.481340 5.598340 7.681712 7.179158 9.057639 7.224982 9.430248 8.006983 11.210195 3.084646 1.780795 0.000000 5.080884 10.459548 11.836353 7.391132 9.493880 7.040125 10.889763 2.179460 2.822139 1.111005 3.387697 2.180495 2.830296 2.756333 4.223291 6.388779 8.584302 8.349916 9.946291 7.474561 10.757502 9.580193 12.316108 3.082890 3.837921 2.643605 0.000000 5.001980 10.359978 11.673948 7.296768 9.339567 6.904916 10.754149 2.190573 3.508177 1.108308 3.986663 2.191314 3.515456 2.765694 4.146253 6.282652 8.466751 8.211618 9.829678 7.416199 10.605181 9.411194 12.181214 2.495760 4.361192 3.830333 1.780953 0.000000 6.203996 11.413964 11.087586 8.375082 8.904393 6.880272 10.967368 2.853210 2.180879 3.392381 1.110005 2.827147 2.178680 4.293425 4.720755 7.022273 9.081306 8.234436 10.504236 9.129819 10.317851 8.353942 12.441235 2.643072 2.494239 3.095537 4.071688 4.222984 0.000000 6.600221 11.684719 11.446161 8.704341 9.299084 7.315305 11.288962 3.527690 2.188436 3.983419 1.107227 3.511948 2.193218 4.764316 5.219534 7.411255 9.418683 8.623563 10.809997 9.403855 10.675522 8.792642 12.739184 3.823910 2.511416 2.503210 4.213093 5.034166 1.779349 0.000000 7.147206 12.624153 13.558943 9.509386 11.226608 8.836903 12.856127 3.527392 3.986964 2.188280 3.511413 1.107309 2.192200 4.729205 6.049229 8.391429 10.617520 10.206206 12.020007 9.712091 12.566417 11.079065 14.314665 3.817464 5.035434 4.220818 2.501425 2.525508 3.837486 4.358139 0.000000 6.560641 12.005509 12.452217 8.890060 10.165695 7.891358 11.969767 2.851549 3.393293 2.181206 2.827713 1.109935 2.179464 4.267924 5.287630 7.662446 9.851680 9.269086 11.274419 9.322106 11.540121 9.870238 13.441818 2.635852 4.220516 4.075505 3.094463 2.505799 2.653659 3.838768 1.779422 0.000000 7.790522 13.216197 13.390614 10.106114 11.147366 8.959842 13.059978 4.016425 3.518250 3.515348 2.191747 2.191827 1.107208 5.498023 6.439632 8.840381 11.008644 10.337991 12.436704 10.597167 12.542912 10.723007 14.535961 4.204802 4.350456 3.847987 3.840459 4.358154 2.499547 2.537680 2.536359 2.500974 0.000000 6.903220 12.273015 12.905936 9.195769 10.625422 8.341244 12.339582 3.420675 2.838912 2.833727 2.180588 2.180399 1.109953 4.627746 5.720187 8.032198 10.199303 9.691676 11.597139 9.534821 11.969872 10.395881 13.793677 4.066211 3.840124 2.667905 2.657400 3.841203 3.092201 2.504463 2.503336 3.092662 1.780340 0.000000 2.657554 7.930192 9.482321 4.882563 7.169786 4.733669 8.390072 2.188182 2.802211 2.835269 4.233269 4.255772 4.598446 1.107898 2.162424 3.940598 6.077940 5.951595 7.416532 5.038751 8.353493 7.468477 9.794473 3.095142 3.154501 2.548272 2.591166 3.187822 4.807866 4.896514 4.930751 4.827514 5.701410 4.514881 0.000000 2.606305 7.902794 9.468426 4.847098 7.152366 4.708566 8.369829 2.185849 3.529292 2.701680 4.750337 4.170466 5.004635 1.107531 2.151823 3.904816 6.049865 5.928525 7.391034 5.000332 8.336542 7.455429 9.775685 2.549890 3.871976 3.768871 2.980021 2.457398 4.987148 5.658107 4.814404 4.412946 6.024323 5.231483 1.780898 0.000000 2.114285 6.953269 7.366381 3.963379 5.052677 2.742581 6.731176 2.902978 2.892680 4.356964 4.325582 5.415522 5.407896 2.210089 1.103898 2.659602 4.690978 4.069650 6.102159 4.838766 6.365865 5.090416 8.196231 3.180766 2.268896 3.140048 4.573662 4.818281 4.542414 4.760527 6.389967 5.628381 6.375968 5.625277 2.532955 3.099571 0.000000 2.121767 7.002747 7.397453 4.001519 5.078314 2.758298 6.773960 2.848334 3.548353 4.225387 4.765978 5.287591 5.694069 2.200491 1.105855 2.684795 4.730679 4.098741 6.147573 4.881109 6.399782 5.100093 8.242625 2.579337 3.140152 4.156935 4.773235 4.330232 4.653957 5.478422 6.244523 5.206559 6.597575 6.162712 3.103507 2.537782 1.794041 0.000000 2.964938 3.912910 7.302049 2.123304 5.551242 4.121447 5.351439 6.450080 6.995792 7.256011 8.539709 8.753673 9.152880 4.919741 4.396760 2.895079 3.290136 4.256358 3.989995 1.103280 6.051956 6.682183 6.412790 6.931117 6.774002 6.740291 7.025799 7.208677 8.950313 9.039836 9.384578 9.161789 10.247984 9.044778 4.584410 4.883752 4.699400 5.070275 0.000000 3.991448 2.378697 6.453460 2.089724 5.101033 4.373920 4.251454 7.759550 8.385249 8.652024 9.913442 10.138941 10.614660 6.241156 5.476020 3.405689 2.668484 3.993357 2.806749 1.100664 5.241441 6.445953 5.098891 8.049452 8.045865 8.274883 8.561042 8.496592 10.185683 10.442001 10.807274 10.412942 11.689044 10.616153 6.123705 6.085496 5.825491 5.868799 1.803400 0.000000 2.947964 3.931126 7.316842 2.122861 5.560188 4.120061 5.368804 6.439975 7.309093 7.191769 8.793976 8.695027 9.347247 4.919225 4.398694 2.888331 3.298839 4.262153 4.005944 1.103085 6.065964 6.687736 6.433459 6.693609 7.131016 7.284425 7.167929 6.903017 9.032547 9.461575 9.305196 8.930896 10.412454 9.408606 4.921933 4.546561 5.035249 4.747882 1.794005 1.803927 0.000000 5.226239 6.143152 3.592930 4.854195 2.123214 2.923196 4.409059 7.171562 6.906139 8.715620 7.905884 9.526955 9.325735 6.627041 5.139395 4.234513 4.118748 2.786524 4.888192 6.305555 3.230861 1.102904 5.624990 6.967123 5.869434 7.295156 9.090437 9.093587 7.724922 7.996589 10.596878 9.438513 10.065159 9.704078 7.027800 7.236545 4.561740 4.899071 6.656390 6.694535 6.894056 0.000000 6.462404 6.095766 2.305660 5.603532 2.088147 4.026233 3.927792 8.697592 8.578640 10.225871 9.554209 11.056087 10.958998 8.088335 6.567837 5.296795 4.525700 3.365910 4.857790 7.023033 2.513484 1.099634 4.840965 8.381649 7.563810 9.023994 10.661953 10.490517 9.275067 9.693667 12.121362 10.873815 11.676932 11.398450 8.557850 8.550937 6.163218 6.180691 7.574202 7.187500 7.586684 1.807297 0.000000 5.258332 6.142341 3.571105 4.872360 2.124466 2.954490 4.400698 7.219683 7.278904 8.719570 8.236328 9.531906 9.574170 6.679786 5.192551 4.262389 4.128269 2.801993 4.888004 6.323644 3.218520 1.103150 5.610938 6.789695 6.332309 7.853422 9.256240 8.910070 7.877333 8.524200 10.585399 9.273938 10.290229 10.100234 7.302419 7.065476 4.956942 4.619581 6.915322 6.703710 6.679468 1.792195 1.806235 0.000000 7.374452 2.256000 3.805628 5.050293 4.502757 6.020584 2.089691 11.092982 11.411435 12.326106 12.829712 13.648472 13.898216 9.790086 8.528138 6.125050 3.902421 4.694137 2.486502 5.421917 3.359290 5.828211 1.099788 11.128332 10.701044 11.471174 12.420412 12.300039 12.890489 13.164903 14.506127 13.736994 14.881727 14.045116 9.876383 9.856887 8.521987 8.573790 6.100512 4.634668 6.124700 6.453936 5.833892 6.444837 0.000000 7.837719 3.563212 2.699700 5.702537 4.066432 6.070757 2.128509 11.329945 11.629725 12.654336 12.944092 13.870406 14.107355 10.170332 8.788767 6.509333 4.374032 4.700979 3.229322 6.403033 2.735808 5.122177 1.102354 11.198066 10.830888 11.845723 12.895350 12.630611 12.856355 13.275572 14.790417 13.824501 15.022620 14.382324 10.429827 10.258188 8.762839 8.622890 7.199400 5.805293 6.993317 5.945507 4.876055 5.651502 1.810269 0.000000 7.838273 3.573212 2.688853 5.706135 4.061038 6.068227 2.128012 11.322112 11.421786 12.676687 12.757179 13.891168 13.963232 10.159606 8.778166 6.509659 4.377056 4.699144 3.234988 6.408192 2.729217 5.114915 1.102267 11.327073 10.586228 11.506695 12.803681 12.786113 12.782291 12.963066 14.824197 13.957857 14.891957 14.131785 10.265208 10.401230 8.564959 8.793684 6.976559 5.816107 7.221882 5.666148 4.859874 5.924228 1.810672 1.786195 0.000000 0.6406400 0.0866365 0.0776934 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= 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 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= 17391 NPrTT= 88126 LenC2= 13576 LenP2D= 41789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.24D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1066.91169560470 -1066.61527426040 0.296421344303 -1067.27335840366 -0.658084143263 -1067.38100404313 -0.107645639466 -1067.43191257044 -0.050908527312 -1067.44324546080 -0.011332890356 -1067.44465868568 -0.001413224886 -1067.44476822299 -0.000109537305 -1067.44479041473 -0.000022191742 -1067.44475947983 0.000030934904 -1067.44475700151 0.000002478318 -1067.44476037184 -0.000003370337 -1067.44476034477 0.000000027070 -1067.44476041892 -0.000000074144 -1067.44476042496 -0.000000006045 -1067.44476042528 -0.000000000317 -1067.44476042531 -0.000000000031 -1067.44476042532 -0.000000000006 -1067.44476043 18 1.062764718217e+03 -6.319557098397e+03 2.273960483890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12969152e+00 -1.98662868e-01 3.38364270e-02 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 7 7 7 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 -0.001852058 0.000226573 0.000960687 -0.025440449 -0.077162166 0.001112198 -0.048190195 0.047844940 -0.001861157 -0.005894546 0.012927912 -0.000550723 0.005044644 -0.000869234 0.000046000 0.004302692 -0.011191753 0.000238953 -0.000073401 0.007607240 -0.000079142 -0.002682907 -0.007813481 0.003466607 -0.002046376 0.005015008 -0.002290098 0.000661909 0.000271287 -0.004692388 0.001680482 0.007301883 0.004867742 0.006903996 -0.005568773 -0.001890653 0.006446284 0.002932621 -0.001011111 0.007260313 0.001266476 -0.004461548 -0.000798554 -0.012251496 0.002499551 -0.025886099 0.009959469 -0.000182866 0.003511752 0.012028080 -0.000130260 -0.004209620 -0.021229060 0.000292186 0.022037210 0.064086705 -0.000871008 -0.000870994 -0.011918160 0.000358013 0.043452056 -0.039169952 0.001587353 -0.001321041 0.001703803 -0.000165415 -0.000592339 -0.001728388 0.000243607 0.000821913 -0.001504012 0.002948583 -0.001511768 0.001680823 -0.000165434 0.000926481 -0.002824586 0.001157691 -0.000335465 0.000428213 0.002901811 -0.001385873 -0.001034664 -0.001492035 -0.000595630 -0.000506435 -0.002056808 0.000384823 0.001087225 0.000799366 0.001315563 -0.000658472 -0.000140554 -0.001440250 0.001453201 -0.000986404 0.001116094 0.000802613 -0.000400116 -0.000950356 -0.001333222 0.001659325 0.000171470 0.002467837 0.000913950 -0.001110391 0.004499647 -0.001291931 0.000693429 0.002422939 -0.001182065 0.002504715 0.002231691 -0.000071052 0.000823570 0.001214784 -0.000962864 0.006342207 0.007461111 -0.000131267 0.000801811 0.001173895 0.000875040 0.000097148 -0.001203961 -0.000240110 0.001054387 -0.007091629 0.000255325 0.000008844 -0.001348875 0.000403182 0.006387056 0.003729878 -0.000083816 0.001076814 0.001301919 0.000413988 0.001360647 0.001280546 -0.000610335 0.077162166 0.012527384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.45806598985 -1067.45814845614 -0.000082466284 -1067.45841685702 -0.000268400881 -1067.45841639556 0.000000461461 -1067.45841756881 -0.000001173251 -1067.45841774807 -0.000000179268 -1067.45841785468 -0.000000106610 -1067.45841787080 -0.000000016119 -1067.45841787107 -0.000000000268 -1067.45841787121 -0.000000000142 -1067.45841787118 0.000000000037 -1067.45841787 11 1.062396414914e+03 -6.306861655402e+03 2.267710625238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822022 -18.740632 -18.739385 -14.076807 -14.064363 -14.053881 -14.010299 -10.036123 -10.030832 -10.015194 -9.984827 -9.964973 -9.950119 -9.940034 -9.930851 -9.918203 -9.910244 -9.905706 -9.895948 -9.894984 -9.894001 -9.893406 -9.892286 -1.017883 -0.979650 -0.951816 -0.943637 -0.891117 -0.853912 -0.833867 -0.764147 -0.730884 -0.713932 -0.674627 -0.670674 -0.668886 -0.654802 -0.646380 -0.602359 -0.585040 -0.573299 -0.550394 -0.532905 -0.530343 -0.522955 -0.498533 -0.487251 -0.471173 -0.460477 -0.459613 -0.440881 -0.426460 -0.421905 -0.417898 -0.403461 -0.402107 -0.397045 -0.391552 -0.389748 -0.379204 -0.375781 -0.371121 -0.368686 -0.362432 -0.351512 -0.350208 -0.341494 -0.338412 -0.337408 -0.333951 -0.328946 -0.322858 -0.311478 -0.302609 -0.300709 -0.293335 -0.276647 -0.269623 -0.263634 -0.258994 -0.253708 -0.236636 -0.233829 -0.226886 -0.209837 -0.185636 -0.061833 -0.023489 0.000154 0.022742 0.067372 0.071619 0.079781 0.080225 0.085987 0.088400 0.091194 0.097098 0.100398 0.104110 0.106950 0.109909 0.112889 0.126058 0.128660 0.133677 0.137383 0.142804 0.148283 0.152316 0.155003 0.162500 0.164533 0.171028 0.172864 0.178175 0.180145 0.182078 0.183456 0.186998 0.190593 0.194338 0.197912 0.201771 0.203282 0.207077 0.207637 0.212100 0.216155 0.216892 0.221604 0.235922 0.240202 0.241412 0.244672 0.248224 0.251905 0.258629 0.267962 0.268849 0.273648 0.278108 0.285467 0.291910 0.298792 0.306817 0.308254 0.309528 0.317530 0.325549 0.326220 0.330069 0.340384 0.347981 0.351315 0.354612 0.362489 0.363295 0.371288 0.378218 0.385643 0.388024 0.401199 0.404843 0.419894 0.423159 0.427850 0.432091 0.447906 0.455024 0.462121 0.468254 0.475996 0.477599 0.485613 0.491230 0.500197 0.502345 0.515105 0.521159 0.529395 0.539786 0.549899 0.576152 0.597005 0.599836 0.624257 0.643275 0.658695 0.682498 0.698871 0.706842 0.714909 0.727808 0.754000 0.765224 0.777854 0.778588 0.803232 0.808825 0.813470 0.831562 0.833720 0.845936 0.866512 0.882541 0.886213 0.892134 0.903260 0.913775 0.936594 0.940690 0.951514 0.956246 0.968503 0.986697 1.003863 1.007449 1.014494 1.036295 1.040260 1.054336 1.063031 1.068803 1.069923 1.088837 1.099565 1.105029 1.113609 1.127014 1.131587 1.148785 1.153713 1.159134 1.166990 1.169375 1.184063 1.192803 1.194702 1.236413 1.249051 1.255627 1.278778 1.302449 1.329242 1.386005 1.423987 1.436012 1.450563 1.454297 1.519144 1.547098 1.681675 1.716982 1.757470 22.322780 22.396529 22.453823 22.467825 22.530228 22.537670 22.555650 22.566709 22.592061 22.601385 22.603530 22.662706 22.667096 22.678997 22.688412 22.706800 31.475108 31.494089 31.502469 31.570880 41.520860 41.555810 41.569096 29.115903 29.117701 29.117591 22.045084 22.044933 22.045746 22.046357 15.959063 15.955466 15.956661 15.952896 15.958528 15.951695 15.957130 15.957102 15.957015 15.959201 15.956354 15.957822 15.957776 15.958314 15.958309 15.958488 2.351306 2.193800 2.264539 2.357345 2.200305 2.204299 2.052039 1.313969 1.656966 1.558058 1.597989 1.421887 1.570970 1.727059 1.696754 1.706399 1.737423 1.663300 1.393092 1.701874 1.454939 1.444694 1.093179 1.745982 1.795508 1.151510 1.556909 1.100959 1.054468 1.106153 1.560049 1.684995 1.122110 1.220093 1.024508 1.138144 1.558703 1.343852 1.447878 1.318455 1.872618 1.355142 1.383180 1.420192 1.692874 1.423355 1.187275 1.449675 1.685743 1.561027 1.387782 1.181936 1.163702 1.074759 1.771109 1.411932 1.377966 1.928519 1.936764 2.355010 2.018675 2.452176 1.969202 2.107238 2.228440 2.200149 2.191700 1.868596 1.457443 1.649647 2.225593 1.252290 1.356231 1.214076 1.335341 1.303765 1.053568 1.181111 1.667021 1.189018 1.504172 1.156909 1.289330 1.370954 1.642498 1.479195 1.579717 1.520595 1.561495 0.940155 1.522159 1.038610 1.454086 1.328275 1.457226 0.958214 1.580468 1.411891 1.486948 1.364073 1.444944 1.627024 1.482814 1.300090 1.365740 1.468467 1.553288 1.608101 1.318622 1.507239 1.364859 1.429937 1.678993 1.680439 1.792690 1.706164 1.228461 1.724160 1.745283 1.879610 1.428922 1.427254 1.712093 1.578289 1.523973 1.898015 2.293807 2.065677 1.805141 1.594496 2.563068 1.702889 1.850929 1.688331 1.755852 1.474980 2.183230 1.697713 1.540158 1.638084 2.139047 1.942262 2.132576 1.931869 2.021477 2.144684 2.920653 2.473651 2.284226 2.801388 2.439182 2.600531 2.141951 1.876778 2.206699 2.293440 2.511823 2.763227 3.394866 1.921569 2.066453 2.441469 2.029924 2.264417 2.384436 2.133276 2.222639 2.154549 2.049239 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13231 0.85937 0.94638 0.89017 0.96878 1.16881 1.30029 0.16342 0.35315 0.45678 1.13252 0.85919 0.97017 0.86941 1.26008 1.05910 1.05753 0.41615 0.26749 0.39883 1.13251 0.85920 0.97144 0.85995 1.18150 1.12905 1.07255 0.34592 0.31621 0.40543 1.15915 0.83104 0.82324 0.72339 0.95969 0.98502 1.14810 0.09043 0.08530 0.40312 1.15913 0.83109 0.82167 0.70472 0.96187 0.97645 1.16513 0.04139 0.08680 0.41028 1.15972 0.83033 0.87711 0.77045 0.96391 1.02358 0.94832 0.04823 0.15253 0.33849 1.15926 0.83099 0.82683 0.71969 0.96983 0.95379 1.14213 0.12871 0.05466 0.43480 1.17434 0.81415 0.72212 0.55600 0.85411 0.86732 0.88641 0.00237 0.00819 0.07965 1.17430 0.81422 0.72205 0.63679 0.88794 0.88760 0.87963 0.14181 0.14899 0.15799 1.17431 0.81420 0.72191 0.63966 0.85832 0.87990 0.91493 0.07239 0.15250 0.22103 1.17430 0.81424 0.72212 0.63150 0.85287 0.88328 0.91655 0.05771 0.15109 0.20084 1.17430 0.81424 0.72239 0.62824 0.88387 0.88439 0.88480 0.13585 0.12540 0.14963 1.17431 0.81428 0.72361 0.62176 0.88507 0.88228 0.88464 0.13269 0.11938 0.14481 1.17427 0.81413 0.72210 0.65907 0.85410 0.88605 0.93135 0.05886 0.13991 0.21333 1.17445 0.81407 0.74919 0.63669 0.76758 0.82311 0.98055 0.02831 0.09396 0.22940 1.17430 0.81423 0.78116 0.19107 0.80680 0.86852 0.86644 -0.04685 0.16157 0.17882 1.17411 0.81409 0.74374 0.32742 0.87027 0.85577 0.93394 -0.05732 -0.03485 0.24392 1.17424 0.81406 0.76504 0.29968 0.86489 0.89116 0.84988 -0.01936 0.05869 0.20887 1.17448 0.81396 0.78470 0.21052 0.89572 0.83565 0.77642 0.11902 0.05930 0.16966 1.17422 0.81438 0.73491 0.72305 1.00185 0.73665 0.96136 0.20568 0.07983 0.20133 1.17443 0.81440 0.78582 0.15645 0.84696 0.85478 0.80429 0.09261 0.09339 0.16588 1.17423 0.81436 0.73558 0.70840 0.96115 0.77444 0.95985 0.17099 0.10567 0.21094 1.17424 0.81434 0.73553 0.70152 0.73763 0.99188 0.96312 0.06831 0.19447 0.22037 0.51494 0.29553 0.51726 0.27803 0.51236 0.29594 0.51271 0.29541 0.51509 0.28534 0.51321 0.29457 0.51485 0.28420 0.51495 0.28485 0.51343 0.29309 0.51520 0.28278 0.51321 0.29754 0.51152 0.27436 0.51171 0.27190 0.51489 0.24363 0.51304 0.25840 0.50945 0.24771 0.50153 0.20339 0.50945 0.24741 0.50947 0.24663 0.50303 0.22404 0.50950 0.24675 0.50390 0.22756 0.50873 0.24283 0.50869 0.24277 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 N N N 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 -0.239475 -0.290456 -0.273764 -0.208483 -0.158519 -0.112660 -0.220703 0.035332 -0.451327 -0.449144 -0.404507 -0.403124 -0.382841 -0.453177 -0.297310 0.203950 0.128890 0.092853 0.160578 -0.633272 0.210991 -0.615623 -0.601405 0.189532 0.204703 0.191697 0.191880 0.199563 0.192215 0.200950 0.200196 0.193474 0.202020 0.189250 0.214117 0.216398 0.241477 0.228560 0.242841 0.295086 0.243137 0.243901 0.272935 0.243749 0.268541 0.248437 0.248537 0.00000 2.36391814e+00 -1.88352291e-01 -4.58578506e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0085 -0.4787 -0.1166 6.0286 -150.0308 -141.4648 -135.7617 2.6354 -0.1031 0.3852 -7.6117 0.9543 6.6574 2.6354 -0.1031 0.3852 80.4160 -12.2252 -0.2283 39.8672 -25.7917 2.0028 -18.1696 -1.7402 -1.4808 -7.6806 -15526.7395 -1990.4962 -321.8767 202.8875 -61.2045 10.6413 14.7099 -35.0576 14.5542 -3315.6603 -2607.1285 -382.5001 42.2824 -8.6305 -13.3793 0 -1067.4584179 6.093E-9 6.857E-6 -5.6591284,0.7094954,4.949633,1.959355,-0.0766891,0.2864015 C01 [X(C16H24N4O3)] 2.3639181 -0.1883523 -0.0458579 @ -0.000001663 -0.000014448 -0.000002777 -0.000010401 -0.000018582 -0.000005618 -0.000005419 -0.000000317 0.000007336 0.000004024 -0.000005499 -0.000010529 -0.000001474 0.000004865 0.000007353 0.000007006 0.000003751 0.000008485 -0.000011569 -0.000000256 0.000002931 -0.000011388 0.000002386 0.000005638 -0.000006233 0.000002952 0.000003456 0.000004195 0.000007930 -0.000000580 0.000005874 -0.000003380 0.000004290 0.000001236 0.000001541 -0.000005055 0.000008245 0.000002158 0.000005727 -0.000008319 -0.000004581 0.000002672 0.000017376 0.000009853 0.000001847 -0.000006718 0.000005637 -0.000017678 -0.000007919 0.000004508 0.000008655 -0.000012856 -0.000008447 0.000003466 0.000027371 0.000006635 -0.000015198 0.000000808 -0.000005915 -0.000009540 0.000018816 -0.000000147 -0.000001935 -0.000004030 -0.000001352 0.000012040 0.000000819 -0.000005583 0.000005984 -0.000001649 0.000006221 -0.000002748 0.000001863 -0.000002901 0.000005241 0.000002152 -0.000006005 0.000002179 0.000000827 0.000000364 -0.000004076 0.000002392 0.000004007 -0.000006471 -0.000003617 0.000002842 0.000008684 -0.000002539 -0.000000151 0.000009878 -0.000002287 0.000005981 0.000001051 -0.000002769 0.000009409 0.000003699 -0.000002793 0.000000670 0.000004111 -0.000003613 -0.000001071 0.000002581 -0.000000840 -0.000000629 -0.000008248 0.000005949 0.000007829 -0.000008026 -0.000002932 -0.000000418 -0.000000881 -0.000000372 0.000005658 -0.000001224 -0.000003378 -0.000006968 -0.000007776 0.000001524 -0.000002777 -0.000012274 0.000008328 0.000005989 -0.000008567 0.000001018 -0.000005220 0.000007214 -0.000002338 -0.000000404 0.000010588 -0.000001593 0.000006081 0.000007923 0.000000390 -0.000005483 -0.000007421 -0.000002667 -0.000003184 -0.000002662 0.000001162 -0.000003549 -0.000003741 296.1961999999998 AuxInfo=1/0/N:20,22,23,13,11,12,9,10,14,15,8,17,18,19,16,21,6,4,5,7,2,3,1/E:(5,6)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NNN2NCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s14;s1s4s6;s4;s5s6s17;s2s7s17;s4;s3s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000267092 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:20,22,23,13,11,12,9,10,14,15,8,17,18,19,16,21,6,4,5,7,2,3,1/E:(5,6)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NNN2NCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s14;s1s4s6;s4;s5s6s17;s2s7s17;s4;s3s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26663.inp" -scrdir="/scratch/" chk=000267092-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 000267092 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 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000021 0.049382 0.018030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.699739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.2962061102 278 648 278 86 86 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 0 296.1961999999998 AuxInfo=1/0/N:20,22,23,13,11,12,9,10,14,15,8,17,18,19,16,21,6,4,5,7,2,3,1/E:(5,6)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NNN2NCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s14;s1s4s6;s4;s5s6s17;s2s7s17;s4;s3s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.499592 0.000000 7.081921 4.720320 0.000000 2.369032 3.133330 5.471070 0.000000 4.808747 4.200159 2.347632 3.569782 0.000000 2.437320 4.741617 4.813784 2.300416 2.472857 0.000000 5.859169 2.375656 2.345134 3.763452 2.414427 4.121280 0.000000 3.843541 9.327432 10.050605 6.195165 7.713605 5.323241 9.373736 0.000000 4.495349 9.777052 10.085562 6.710934 7.808059 5.571407 9.615929 1.552708 0.000000 4.960664 10.438047 11.516080 7.322298 9.171013 6.739184 10.705198 1.551921 2.545321 0.000000 5.984578 11.261737 11.249302 8.201546 9.024771 6.900271 10.972012 2.572536 1.548089 2.978675 0.000000 6.340530 11.838944 12.546752 8.707771 10.225773 7.872326 11.937025 2.571712 2.981483 1.546833 2.548304 0.000000 6.749308 12.185726 12.568174 9.073260 10.291246 8.036875 12.119443 3.011451 2.557710 2.554052 1.546659 1.546586 0.000000 2.426714 7.918996 9.145252 4.793710 6.801385 4.331851 8.194227 1.552310 2.582853 2.544807 3.959903 3.934496 4.441782 0.000000 1.499320 6.817738 7.639589 3.707425 5.292561 2.834668 6.815026 2.568109 3.143491 3.917911 4.571726 5.134237 5.442122 1.527295 0.000000 1.363415 4.413913 5.739539 1.382231 3.508087 1.362139 4.516672 4.972776 5.441667 6.218789 6.897465 7.524665 7.835586 3.689820 2.420342 0.000000 3.522873 2.425179 4.094307 1.414356 2.437581 2.317230 2.376731 7.190724 7.565654 8.443422 8.999075 9.747484 10.018783 5.911118 4.626265 2.227471 0.000000 3.492480 3.694526 3.589534 2.239477 1.385709 1.389002 2.740692 6.698624 6.928752 8.089473 8.259113 9.253369 9.414650 5.634401 4.175852 2.155019 1.403832 0.000000 4.890532 1.273584 3.701669 2.594364 2.927880 3.682707 1.444797 8.614558 8.981145 9.839831 10.418937 11.166442 11.442171 7.303941 6.054099 3.642685 1.434713 2.501426 0.000000 2.934342 3.209136 6.649948 1.471625 4.956192 3.716233 4.648007 6.665900 7.321403 7.553387 8.846949 9.038753 9.522411 5.142771 4.430573 2.554220 2.587600 3.679220 3.254399 0.000000 5.899383 3.707746 1.265199 4.207951 1.417362 3.739941 1.421717 9.051308 9.170064 10.478401 10.416932 11.584197 11.670097 8.050343 6.571545 4.542909 2.829410 2.424591 2.566249 5.391920 0.000000 5.386312 5.675039 2.825425 4.706515 1.474883 2.957628 3.776240 7.631780 7.564062 9.153660 8.597824 10.023846 9.968616 6.991424 5.469667 4.262660 3.786553 2.485224 4.402650 6.160853 2.500391 0.000000 7.268433 2.809580 2.727741 5.064693 3.744312 5.602094 1.480816 10.842265 11.082746 12.155699 12.442727 13.406099 13.591920 9.634752 8.279076 5.946601 3.747954 4.220486 2.502533 5.719012 2.452530 4.952885 0.000000 4.112306 9.466873 9.851681 6.371972 7.548931 5.260064 9.336995 1.113660 2.170929 2.166300 2.815960 2.810306 3.381118 2.177058 2.756085 5.093314 7.251815 6.634725 8.678020 6.979046 8.913338 7.343139 10.810325 0.000000 4.203059 9.209380 9.146171 6.229766 6.916367 4.821966 8.835839 2.201913 1.107557 3.514084 2.181931 3.987017 3.511219 2.843501 2.820088 4.915547 6.920895 6.149301 8.323031 7.027012 8.290500 6.576926 10.298445 2.510766 0.000000 4.603540 9.767856 10.387764 6.755705 8.125206 5.879710 9.771975 2.177787 1.111140 2.821722 2.183253 3.393816 2.838071 2.788045 3.481340 5.598340 7.681712 7.179158 9.057639 7.224982 9.430248 8.006983 11.210195 3.084646 1.780795 0.000000 5.080883 10.459547 11.836352 7.391131 9.493879 7.040124 10.889763 2.179459 2.822138 1.111004 3.387697 2.180495 2.830296 2.756333 4.223290 6.388779 8.584302 8.349915 9.946291 7.474561 10.757502 9.580192 12.316107 3.082890 3.837921 2.643605 0.000000 5.001980 10.359978 11.673948 7.296768 9.339567 6.904916 10.754150 2.190573 3.508177 1.108309 3.986664 2.191314 3.515456 2.765694 4.146253 6.282653 8.466752 8.211618 9.829678 7.416199 10.605181 9.411195 12.181214 2.495761 4.361192 3.830333 1.780952 0.000000 6.203996 11.413964 11.087586 8.375082 8.904393 6.880272 10.967369 2.853210 2.180880 3.392381 1.110005 2.827147 2.178680 4.293425 4.720755 7.022274 9.081306 8.234437 10.504236 9.129820 10.317852 8.353942 12.441235 2.643072 2.494240 3.095538 4.071688 4.222985 0.000000 6.600221 11.684719 11.446160 8.704342 9.299084 7.315305 11.288963 3.527690 2.188436 3.983419 1.107226 3.511949 2.193218 4.764316 5.219534 7.411256 9.418683 8.623563 10.809997 9.403855 10.675522 8.792642 12.739184 3.823911 2.511416 2.503210 4.213092 5.034166 1.779349 0.000000 7.147206 12.624153 13.558943 9.509386 11.226608 8.836903 12.856128 3.527392 3.986964 2.188281 3.511413 1.107310 2.192200 4.729205 6.049229 8.391429 10.617521 10.206206 12.020007 9.712091 12.566417 11.079066 14.314665 3.817465 5.035434 4.220819 2.501426 2.525508 3.837486 4.358139 0.000000 6.560640 12.005508 12.452217 8.890060 10.165695 7.891358 11.969767 2.851548 3.393293 2.181206 2.827713 1.109934 2.179464 4.267924 5.287629 7.662446 9.851681 9.269085 11.274419 9.322106 11.540121 9.870237 13.441817 2.635852 4.220516 4.075505 3.094463 2.505799 2.653659 3.838768 1.779422 0.000000 7.790522 13.216197 13.390614 10.106114 11.147366 8.959842 13.059979 4.016425 3.518250 3.515348 2.191746 2.191828 1.107209 5.498023 6.439632 8.840381 11.008644 10.337991 12.436704 10.597167 12.542912 10.723007 14.535961 4.204802 4.350456 3.847987 3.840458 4.358154 2.499547 2.537680 2.536359 2.500974 0.000000 6.903220 12.273015 12.905936 9.195770 10.625422 8.341244 12.339583 3.420676 2.838912 2.833727 2.180588 2.180400 1.109953 4.627746 5.720187 8.032198 10.199303 9.691676 11.597139 9.534821 11.969873 10.395881 13.793677 4.066211 3.840124 2.667906 2.657401 3.841203 3.092201 2.504463 2.503336 3.092663 1.780339 0.000000 2.657553 7.930192 9.482320 4.882563 7.169786 4.733669 8.390073 2.188183 2.802211 2.835269 4.233269 4.255772 4.598446 1.107898 2.162424 3.940598 6.077940 5.951595 7.416533 5.038752 8.353493 7.468477 9.794473 3.095142 3.154501 2.548272 2.591166 3.187822 4.807866 4.896514 4.930752 4.827514 5.701410 4.514881 0.000000 2.606305 7.902794 9.468425 4.847099 7.152366 4.708566 8.369830 2.185849 3.529292 2.701680 4.750338 4.170466 5.004634 1.107531 2.151824 3.904816 6.049866 5.928525 7.391034 5.000333 8.336543 7.455429 9.775685 2.549890 3.871975 3.768871 2.980021 2.457398 4.987148 5.658107 4.814404 4.412946 6.024322 5.231483 1.780898 0.000000 2.114285 6.953269 7.366380 3.963379 5.052677 2.742581 6.731176 2.902978 2.892680 4.356964 4.325583 5.415522 5.407895 2.210089 1.103898 2.659602 4.690979 4.069650 6.102159 4.838767 6.365865 5.090416 8.196230 3.180766 2.268895 3.140047 4.573661 4.818281 4.542414 4.760527 6.389967 5.628381 6.375967 5.625277 2.532955 3.099571 0.000000 2.121767 7.002747 7.397452 4.001520 5.078314 2.758297 6.773961 2.848335 3.548353 4.225387 4.765978 5.287591 5.694069 2.200491 1.105855 2.684795 4.730679 4.098741 6.147573 4.881109 6.399782 5.100093 8.242624 2.579336 3.140153 4.156935 4.773235 4.330233 4.653958 5.478423 6.244523 5.206559 6.597575 6.162713 3.103507 2.537782 1.794042 0.000000 2.964938 3.912910 7.302049 2.123303 5.551241 4.121448 5.351439 6.450080 6.995792 7.256011 8.539709 8.753672 9.152880 4.919741 4.396760 2.895079 3.290137 4.256358 3.989995 1.103281 6.051956 6.682184 6.412790 6.931117 6.774002 6.740291 7.025799 7.208677 8.950313 9.039836 9.384578 9.161788 10.247983 9.044778 4.584410 4.883753 4.699400 5.070275 0.000000 3.991448 2.378697 6.453459 2.089723 5.101032 4.373920 4.251454 7.759550 8.385248 8.652023 9.913442 10.138941 10.614659 6.241156 5.476020 3.405689 2.668484 3.993357 2.806749 1.100663 5.241440 6.445953 5.098891 8.049452 8.045864 8.274883 8.561041 8.496592 10.185682 10.442001 10.807274 10.412941 11.689043 10.616153 6.123704 6.085496 5.825490 5.868799 1.803400 0.000000 2.947965 3.931126 7.316842 2.122861 5.560188 4.120062 5.368804 6.439976 7.309093 7.191769 8.793977 8.695027 9.347247 4.919225 4.398695 2.888331 3.298840 4.262154 4.005944 1.103085 6.065964 6.687736 6.433459 6.693609 7.131016 7.284425 7.167929 6.903017 9.032547 9.461575 9.305196 8.930896 10.412454 9.408606 4.921934 4.546561 5.035250 4.747883 1.794005 1.803926 0.000000 5.226240 6.143151 3.592929 4.854195 2.123214 2.923196 4.409059 7.171562 6.906139 8.715620 7.905885 9.526956 9.325735 6.627042 5.139395 4.234514 4.118747 2.786524 4.888191 6.305555 3.230861 1.102903 5.624989 6.967123 5.869434 7.295157 9.090437 9.093587 7.724923 7.996590 10.596878 9.438513 10.065159 9.704078 7.027800 7.236545 4.561740 4.899071 6.656390 6.694534 6.894056 0.000000 6.462404 6.095766 2.305661 5.603532 2.088148 4.026233 3.927792 8.697592 8.578640 10.225871 9.554209 11.056087 10.958998 8.088335 6.567837 5.296795 4.525699 3.365910 4.857790 7.023033 2.513485 1.099634 4.840964 8.381648 7.563810 9.023994 10.661953 10.490518 9.275067 9.693668 12.121363 10.873815 11.676933 11.398450 8.557850 8.550937 6.163218 6.180691 7.574202 7.187500 7.586684 1.807296 0.000000 5.258333 6.142341 3.571105 4.872360 2.124467 2.954490 4.400699 7.219683 7.278904 8.719570 8.236328 9.531906 9.574170 6.679786 5.192551 4.262389 4.128269 2.801993 4.888004 6.323644 3.218521 1.103150 5.610938 6.789694 6.332309 7.853422 9.256239 8.910070 7.877333 8.524200 10.585399 9.273937 10.290229 10.100234 7.302419 7.065476 4.956942 4.619581 6.915323 6.703710 6.679468 1.792194 1.806235 0.000000 7.374453 2.256000 3.805628 5.050293 4.502757 6.020585 2.089690 11.092983 11.411435 12.326106 12.829712 13.648472 13.898216 9.790086 8.528138 6.125050 3.902421 4.694137 2.486502 5.421917 3.359290 5.828212 1.099789 11.128332 10.701044 11.471174 12.420412 12.300039 12.890490 13.164904 14.506127 13.736994 14.881727 14.045117 9.876383 9.856888 8.521987 8.573790 6.100512 4.634668 6.124700 6.453935 5.833892 6.444838 0.000000 7.837720 3.563212 2.699700 5.702537 4.066432 6.070757 2.128509 11.329945 11.629725 12.654336 12.944093 13.870406 14.107355 10.170332 8.788767 6.509333 4.374032 4.700979 3.229322 6.403032 2.735808 5.122178 1.102353 11.198065 10.830888 11.845723 12.895349 12.630611 12.856355 13.275572 14.790418 13.824501 15.022621 14.382324 10.429828 10.258189 8.762839 8.622890 7.199401 5.805293 6.993317 5.945507 4.876055 5.651503 1.810269 0.000000 7.838273 3.573211 2.688853 5.706134 4.061037 6.068227 2.128011 11.322112 11.421786 12.676686 12.757179 13.891167 13.963231 10.159605 8.778166 6.509658 4.377055 4.699144 3.234988 6.408192 2.729216 5.114915 1.102267 11.327072 10.586227 11.506695 12.803680 12.786113 12.782291 12.963066 14.824197 13.957857 14.891957 14.131785 10.265208 10.401230 8.564959 8.793684 6.976559 5.816107 7.221882 5.666147 4.859874 5.924228 1.810672 1.786194 0.000000 C16H24N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:20,22,23,13,11,12,9,10,14,15,8,17,18,19,16,21,6,4,5,7,2,3,1/E:(5,6)(7,8)/CRV:12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1/rA:47OO1O1NNN2NCCCCCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s14;s1s4s6;s4;s5s6s17;s2s7s17;s4;s3s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6406400 0.0866365 0.0776934 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= 17391 NPrTT= 88126 LenC2= 13576 LenP2D= 41789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.24D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -1066.92258965399 -1066.48201240426 0.440577249732 -1067.25867460551 -0.776662201255 -1067.41436126060 -0.155686655090 -1067.44221145382 -0.027850193223 -1067.45654971555 -0.014338261726 -1067.45798436921 -0.001434653655 -1067.45809925091 -0.000114881702 -1067.45812556013 -0.000026309222 -1067.45843728437 -0.000311724238 -1067.45843242061 0.000004863761 -1067.45843838447 -0.000005963865 -1067.45843830944 0.000000075027 -1067.45843844969 -0.000000140249 -1067.45843845899 -0.000000009294 -1067.45843845942 -0.000000000431 -1067.45843845948 -0.000000000063 -1067.45843845949 -0.000000000007 -1067.45843846 18 1.062396341143e+03 -6.306861510457e+03 2.267710524745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874971. 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= 38781 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= 1.65D-14 1.00D-09 XBig12= 4.35D+02 1.18D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.17D+02 3.13D+00. 141 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.14D-01 7.15D-02. 141 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.72D-04 1.71D-03. 85 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 4.87D-08 2.78D-05. 14 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 7.44D-12 3.33D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.20D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.503 -3.947 216.863 -4.966 -3.114 132.725 450.262 7.055 433.764 -11.623 -20.863 224.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4478.500S Sat Mar 3 01:17:27 2018 -18.82202 -18.74063 -18.73939 -14.07681 -14.06436 -14.05388 -14.01030 -10.03612 -10.03083 -10.01520 -9.98483 -9.96497 -9.95012 -9.94003 -9.93085 -9.91820 -9.91025 -9.90571 -9.89595 -9.89498 -9.89400 -9.89341 -9.89229 -1.01788 -0.97965 -0.95182 -0.94364 -0.89112 -0.85391 -0.83387 -0.76415 -0.73088 -0.71393 -0.67463 -0.67067 -0.66889 -0.65480 -0.64638 -0.60236 -0.58504 -0.57330 -0.55039 -0.53291 -0.53034 -0.52296 -0.49853 -0.48725 -0.47117 -0.46048 -0.45961 -0.44088 -0.42646 -0.42191 -0.41790 -0.40346 -0.40211 -0.39705 -0.39155 -0.38975 -0.37920 -0.37578 -0.37112 -0.36869 -0.36243 -0.35151 -0.35021 -0.34149 -0.33841 -0.33741 -0.33395 -0.32895 -0.32286 -0.31148 -0.30261 -0.30071 -0.29334 -0.27665 -0.26962 -0.26363 -0.25899 -0.25371 -0.23664 -0.23383 -0.22689 -0.20984 -0.18564 -0.06183 -0.02349 0.00015 0.02274 0.06737 0.07162 0.07978 0.08022 0.08598 0.08840 0.09119 0.09710 0.10040 0.10411 0.10695 0.10991 0.11289 0.12606 0.12866 0.13368 0.13738 0.14280 0.14828 0.15231 0.15500 0.16250 0.16452 0.17102 0.17285 0.17817 0.18014 0.18208 0.18346 0.18699 0.19059 0.19433 0.19791 0.20177 0.20328 0.20707 0.20763 0.21210 0.21615 0.21689 0.22160 0.23592 0.24020 0.24141 0.24467 0.24822 0.25190 0.25863 0.26796 0.26885 0.27365 0.27811 0.28546 0.29191 0.29879 0.30681 0.30826 0.30953 0.31753 0.32555 0.32622 0.33006 0.34038 0.34798 0.35131 0.35461 0.36249 0.36329 0.37129 0.37821 0.38563 0.38802 0.40119 0.40485 0.41989 0.42315 0.42784 0.43208 0.44790 0.45502 0.46212 0.46825 0.47599 0.47760 0.48561 0.49123 0.50019 0.50234 0.51510 0.52116 0.52939 0.53978 0.54990 0.57615 0.59700 0.59984 0.62425 0.64327 0.65870 0.68249 0.69886 0.70684 0.71491 0.72780 0.75400 0.76522 0.77784 0.77858 0.80323 0.80883 0.81348 0.83156 0.83372 0.84594 0.86651 0.88254 0.88621 0.89213 0.90326 0.91377 0.93660 0.94069 0.95151 0.95624 0.96850 0.98669 1.00387 1.00745 1.01448 1.03629 1.04025 1.05433 1.06302 1.06880 1.06991 1.08884 1.09957 1.10503 1.11359 1.12701 1.13159 1.14878 1.15371 1.15913 1.16697 1.16937 1.18406 1.19280 1.19470 1.23640 1.24905 1.25563 1.27877 1.30244 1.32924 1.38601 1.42398 1.43601 1.45055 1.45428 1.51914 1.54710 1.68167 1.71698 1.75747 22.32278 22.39653 22.45382 22.46782 22.53023 22.53767 22.55565 22.56671 22.59206 22.60138 22.60353 22.66270 22.66709 22.67900 22.68841 22.70680 31.47511 31.49409 31.50247 31.57088 41.52086 41.55581 41.56909 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 N N N 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 -0.239490 -0.290436 -0.273750 -0.208468 -0.158485 -0.112633 -0.220690 0.035297 -0.451454 -0.449012 -0.404412 -0.403228 -0.382827 -0.453158 -0.297290 0.203987 0.128854 0.092803 0.160561 -0.633269 0.210947 -0.615629 -0.601403 0.189532 0.204727 0.191729 0.191855 0.199542 0.192192 0.200930 0.200210 0.193495 0.202022 0.189253 0.214114 0.216394 0.241473 0.228554 0.242835 0.295092 0.243133 0.243902 0.272936 0.243753 0.268539 0.248435 0.248537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N N C C C C C C C C C C C C C C C C -0.239490 -0.290436 -0.273750 -0.208468 -0.158485 -0.112633 -0.220690 0.224829 -0.054998 -0.057615 -0.011290 -0.009522 0.008448 -0.022650 0.172738 0.203987 0.128854 0.092803 0.160561 0.147791 0.210947 0.144962 0.164108 0.00000 2.36377394e+00 -1.86100833e-01 -6.17032133e-02 2.99503182e+02 -3.94713881e+00 2.16863026e+02 -4.96638980e+00 -3.11389445e+00 1.32724809e+02 -6.0881 -0.0010 -0.0008 -0.0004 2.5029 8.3292 19.1278 25.0445 33.8626 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 19.1014 23.5534 33.3082 62.7752 71.8829 85.0812 98.1938 105.7412 108.2866 114.0409 126.5677 133.4323 141.1543 159.4884 173.9790 214.5820 217.0272 232.1793 249.6478 274.9012 303.0641 315.2092 321.3225 351.3366 362.1444 368.6091 390.3562 409.1729 426.2749 431.2757 450.1370 460.5859 500.4669 540.8287 575.1382 642.3934 646.2893 685.9793 702.5194 722.0389 732.8704 752.3096 766.6657 780.7986 790.9467 812.8495 843.6870 869.4739 887.8101 908.1787 919.2280 956.4424 960.1121 973.1567 992.1158 1031.6623 1050.1041 1051.6214 1055.4921 1066.7955 1090.8217 1096.3383 1115.9965 1129.7599 1131.0943 1132.0926 1150.8738 1166.4516 1181.2690 1195.5011 1196.6093 1216.5170 1228.8759 1244.4784 1256.1019 1260.3840 1265.0485 1274.5829 1279.0881 1297.9880 1312.0938 1316.7574 1333.4761 1338.4919 1339.9113 1341.6123 1361.3660 1364.8148 1366.2378 1398.1342 1412.8528 1427.1840 1447.0702 1455.9095 1461.5442 1462.3499 1464.5988 1466.7578 1468.8276 1475.1595 1475.6013 1477.4253 1479.3718 1482.2532 1484.2297 1485.2989 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