Gaussian 09 GINC-KIMIK2028 CBGUSER 000129753 EM64L-G09RevD.01 5-Jul-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 348.1830999999998 0 1 AuxInfo=1/0/N:25,14,15,13,20,23,22,21,12,17,26,18,16,19,24,11,10,8,9,2,6,7,1,3,4,5/CRV:11.3,13.3,14.3,15.3,22.1,23.1,24.1,26.1/rA:54O1OO1OO1OO1NNNNCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10;s3s8s18;s17;s2s18;s11s15;s20;s4s5s17;s21;s6s7s23;s12;s13;s13;s14;s14;s15;s15;s8;s17;s18;s9;s20;s20;s21;s22;s22;s23;s23;s25;s25;s25;s10;s10;s11;s11;s2;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2035.inp" -scrdir="/scratch/" chk=000129753.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 000129753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 23 25 25 25 16 21 52 19 24 53 24 26 54 26 12 19 34 16 17 37 18 48 49 22 50 51 13 16 27 14 28 29 15 30 31 22 32 33 20 24 35 19 21 36 23 38 39 25 40 41 42 26 43 44 45 46 47 1.2294 1.4273 0.9724 1.2298 1.3588 0.9809 1.2242 1.3589 0.9811 1.2231 1.4412 1.3891 1.0161 1.3878 1.4442 1.0162 1.4626 1.0192 1.0195 1.458 1.0191 1.0192 1.5328 1.5252 1.097 1.5323 1.0982 1.0974 1.531 1.0967 1.0963 1.5279 1.0974 1.0973 1.5336 1.5149 1.0975 1.5293 1.5385 1.0976 1.534 1.0982 1.0978 1.5257 1.0973 1.0956 1.0951 1.5134 1.0956 1.0956 1.095 1.0958 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 24 26 12 12 19 16 16 17 18 18 48 22 22 50 8 8 8 13 13 16 12 12 12 14 14 28 13 13 13 15 15 30 14 14 14 22 22 32 1 1 9 9 9 9 20 20 24 10 10 10 19 19 21 3 3 8 17 17 17 23 23 38 2 2 2 18 18 25 11 11 11 15 15 41 20 20 20 26 26 43 4 4 5 21 21 21 45 45 46 6 6 7 2 4 6 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 52 53 54 19 34 34 17 37 37 48 49 49 50 51 51 13 16 27 16 27 27 14 28 29 28 29 29 15 30 31 30 31 31 22 32 33 32 33 33 9 12 12 20 24 35 24 35 35 19 21 36 21 36 36 8 18 18 23 38 39 38 39 39 18 25 40 25 40 40 15 41 42 41 42 42 26 43 44 43 44 44 5 17 17 45 46 47 46 47 47 7 23 23 107.6265 111.8651 111.8684 122.5173 118.1237 119.1365 122.5624 119.2457 118.1896 109.5991 109.6142 106.1581 109.3685 109.6935 106.274 112.4483 107.3406 108.1825 110.0811 109.4764 109.2351 112.5769 109.5507 109.5224 109.1244 109.5227 106.3503 111.234 109.3454 110.3107 109.7541 108.9088 107.2001 111.1792 109.4058 109.4431 109.6991 109.9021 107.1214 124.7844 123.0125 112.162 112.7206 107.6162 107.2202 113.8011 108.5873 106.5244 107.6619 111.1316 108.2863 112.5451 108.2345 108.8564 124.3645 123.1803 112.4538 115.8185 108.8355 108.9982 108.4821 108.3626 105.8928 108.9848 109.1697 106.5593 114.7119 108.613 108.4919 110.3143 109.3846 108.9781 110.2331 110.1317 107.7475 113.768 109.5177 109.6499 107.5624 107.4667 108.7413 122.8577 111.9195 125.1968 111.3566 110.0411 112.0341 106.095 109.0133 108.0748 122.882 111.5903 125.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 53 53 54 54 19 19 19 34 34 34 12 12 34 34 17 17 37 37 16 16 16 37 37 37 48 48 48 49 49 49 50 50 50 51 51 51 8 8 8 16 16 16 27 27 27 8 8 13 13 27 27 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 9 9 9 24 24 24 35 35 35 9 9 20 20 35 35 10 10 21 21 36 36 10 10 10 19 19 19 36 36 36 17 17 17 38 38 38 39 39 39 2 2 2 18 18 18 40 40 40 20 20 43 43 44 44 2 2 2 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 21 21 21 24 24 26 26 12 12 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 18 25 40 5 17 7 23 13 16 27 13 16 27 3 18 3 18 1 12 1 12 20 24 35 20 24 35 19 21 36 19 21 36 15 41 42 15 41 42 14 28 29 14 28 29 14 28 29 1 9 1 9 1 9 15 30 31 15 30 31 15 30 31 22 32 33 22 32 33 22 32 33 11 41 42 11 41 42 11 41 42 23 38 39 23 38 39 23 38 39 4 5 4 5 4 5 3 8 3 8 3 8 2 25 40 2 25 40 2 25 40 26 43 44 26 43 44 26 43 44 45 46 47 45 46 47 45 46 47 6 7 6 7 6 7 177.3987 -56.6103 60.3702 -0.7375 -178.9689 0.6882 178.8594 151.8195 -86.9693 30.7944 -33.652 87.5592 -154.6771 -0.0026 179.5729 -174.4779 5.0976 0.0037 177.7246 179.4483 -2.8308 88.6898 -145.011 -30.7537 -90.7604 35.5388 149.7961 -179.4396 56.8875 -62.6272 -63.3045 173.0226 53.5078 -176.8566 -55.4443 62.1184 -60.6685 60.7438 178.3065 -59.3208 62.2916 178.5783 -178.9511 -57.3387 58.948 60.9598 -177.4278 -61.1411 -34.6316 147.6006 88.057 -89.7108 -151.7081 30.5241 178.3443 -60.2754 57.3783 56.49 177.8702 -64.476 -59.5549 61.8253 179.4791 178.5016 57.1853 -59.9026 57.3604 -63.9558 178.9562 -59.7133 178.9704 61.8825 -179.1222 59.9709 -58.7878 -57.9777 -178.8846 62.3566 59.5502 -61.3567 179.8846 62.4767 -60.0116 -175.064 -60.4312 177.0805 62.0281 -178.8751 58.6366 -56.4158 170.8607 -7.3212 -63.4799 118.3382 56.1399 -122.042 -33.2652 147.1535 89.5434 -90.0379 -150.1114 30.3073 -174.6622 62.6143 -58.9466 64.4981 -58.2254 -179.7863 -55.4881 -178.2117 60.2274 -179.4823 60.126 -59.118 -56.8072 -177.199 63.5571 57.7227 -62.6691 178.087 -57.4962 59.8583 -179.8825 65.1276 -177.5178 -57.2586 -173.2454 -55.8908 64.3684 -177.5766 0.537 -56.0907 122.0228 60.838 -121.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 18068 LenP2D= 53596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.45D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00207 0.00284 0.00334 0.00355 0.00355 0.00395 0.00427 0.00500 0.00528 0.00665 0.00764 0.00843 0.00926 0.01105 0.01360 0.01460 0.01728 0.02112 0.02219 0.02289 0.02364 0.02930 0.03215 0.03313 0.03432 0.03513 0.03551 0.03605 0.03673 0.03957 0.04041 0.04389 0.04398 0.04512 0.04697 0.04762 0.04776 0.04798 0.04827 0.04931 0.04997 0.05085 0.05211 0.05314 0.05465 0.05639 0.05766 0.05856 0.06053 0.06530 0.07008 0.07786 0.07878 0.08273 0.08357 0.08390 0.08522 0.09143 0.09558 0.09855 0.12170 0.12228 0.12326 0.12421 0.12722 0.13120 0.15086 0.15521 0.15719 0.15784 0.15903 0.16000 0.16012 0.16024 0.16046 0.16114 0.16143 0.16575 0.17413 0.17856 0.18166 0.18666 0.19555 0.20379 0.21170 0.21788 0.21882 0.21991 0.22179 0.22438 0.22495 0.23336 0.24468 0.24759 0.24877 0.25060 0.25112 0.25345 0.26981 0.27379 0.28711 0.29016 0.29161 0.29259 0.29436 0.29637 0.29771 0.30132 0.30432 0.31122 0.32376 0.33321 0.33806 0.33873 0.33908 0.33927 0.33951 0.33977 0.33981 0.34008 0.34033 0.34044 0.34084 0.34122 0.34149 0.34184 0.34220 0.34272 0.34318 0.34635 0.35524 0.36506 0.37029 0.38692 0.40955 0.41469 0.43878 0.44075 0.44414 0.44482 0.44548 0.45709 0.47947 0.49673 0.50528 0.51191 0.51474 0.51792 0.52990 0.53082 0.68988 0.85175 0.90505 0.93143 0.93818 RFO step: Lambda=-2.09726589D-07. 1 2 3 0.00116594 0.00000109 0.00000000 0.00000078 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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3.02057 -2.54023 1.57264 -0.48604 -0.23305 -2.40337 1.82114 2.95427 -1.18755 0.87536 -1.05217 1.08920 -3.13108 -1.08127 1.08462 3.07767 3.07705 -1.04025 0.95280 0.98170 -3.13559 -1.14254 -1.74365 1.37428 0.39896 -2.76630 2.51631 -0.64894 -3.10733 -0.98649 1.04474 1.02595 -3.13639 -1.10517 -1.00244 1.11840 -3.13356 -3.11927 1.04358 -0.99585 1.04164 -1.07869 -3.11812 -0.98196 -3.10229 1.14146 -3.14040 0.94741 -1.07217 -0.99896 3.08885 1.06927 1.01880 -1.17658 3.08703 1.08343 -1.03718 -3.05983 -1.07482 3.08775 1.06511 3.13943 1.01882 -1.00383 2.95595 -0.21183 -1.14140 1.97400 0.91890 -2.24888 0.20550 -2.94880 2.34524 -0.80905 -1.92387 1.20502 -2.96696 1.15905 -0.96467 1.19527 -0.96190 -3.08561 -0.82735 -2.98453 1.17495 -2.96041 1.18228 -0.88973 -0.85809 -2.99858 1.21260 1.19918 -0.94131 -3.01332 -0.95471 1.15251 -3.05337 1.14275 -3.03321 -0.95592 -3.04981 -0.94259 1.13471 -2.77064 0.39562 -0.59347 2.57280 1.39690 -1.72003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000020 0.005585 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.958865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 23 25 25 25 16 21 52 19 24 53 24 26 54 26 12 19 34 16 17 37 18 48 49 22 50 51 13 16 27 14 28 29 15 30 31 22 32 33 20 24 35 19 21 36 23 38 39 25 40 41 42 26 43 44 45 46 47 1.2692 1.4979 0.989 1.2847 1.401 0.9956 1.2482 1.4024 0.9961 1.252 1.4814 1.3653 1.0366 1.3805 1.4614 1.0309 1.4646 1.0213 1.0276 1.4773 1.0245 1.0254 1.539 1.5591 1.1078 1.5442 1.1073 1.1062 1.5447 1.11 1.1091 1.5421 1.107 1.1113 1.562 1.5289 1.1062 1.5498 1.561 1.1157 1.543 1.104 1.1045 1.5311 1.109 1.1194 1.1076 1.5145 1.1046 1.1103 1.105 1.1065 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 21 24 26 12 12 19 16 16 17 18 18 48 22 22 50 8 8 8 13 13 16 12 12 12 14 14 28 13 13 13 15 15 30 14 14 14 22 22 32 1 1 9 9 9 9 20 20 24 10 10 10 19 19 21 3 3 8 17 17 17 23 23 38 2 2 2 18 18 25 11 11 11 15 15 41 20 20 20 26 26 43 4 4 5 21 21 21 45 45 46 6 6 7 2 4 6 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 52 53 54 19 34 34 17 37 37 48 49 49 50 51 51 13 16 27 16 27 27 14 28 29 28 29 29 15 30 31 30 31 31 22 32 33 32 33 33 9 12 12 20 24 35 24 35 35 19 21 36 21 36 36 8 18 18 23 38 39 38 39 39 18 25 40 25 40 40 15 41 42 41 42 42 26 43 44 43 44 44 5 17 17 45 46 47 46 47 47 7 23 23 109.0957 109.367 108.9927 122.8813 120.5968 116.1864 121.9898 117.512 119.9008 115.181 111.7919 113.9673 114.6176 113.7155 111.8533 110.8949 109.1352 106.8944 111.3721 110.2696 108.1311 113.5603 109.0976 107.7272 110.7794 109.7127 105.6163 112.253 109.4313 110.0369 109.2854 109.4116 106.2397 112.9215 110.4784 109.2243 108.3249 109.1656 106.5168 123.7247 123.2155 113.0443 112.6836 109.9183 107.0173 110.8527 107.6871 108.4997 108.3385 110.2531 113.2131 113.1843 106.3552 105.5133 123.1636 120.9536 115.8788 113.201 107.8156 108.4971 109.6702 110.1659 107.2936 105.5005 111.8028 108.1463 114.8879 106.3391 109.7972 110.7092 113.9566 107.907 108.5494 108.9239 106.6191 112.1364 112.3443 110.7645 108.5974 106.3557 106.2998 122.4684 110.4264 127.0875 111.4527 111.1832 109.6451 108.1435 108.5797 107.7232 121.6485 111.241 127.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 52 53 53 54 54 19 19 19 34 34 34 12 12 34 34 17 17 37 37 16 16 16 37 37 37 48 48 48 49 49 49 50 50 50 51 51 51 8 8 8 16 16 16 27 27 27 8 8 13 13 27 27 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 9 9 9 24 24 24 35 35 35 9 9 20 20 35 35 10 10 21 21 36 36 10 10 10 19 19 19 36 36 36 17 17 17 38 38 38 39 39 39 2 2 2 18 18 18 40 40 40 20 20 43 43 44 2 2 2 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 21 21 21 24 24 26 26 12 12 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 18 25 40 5 17 7 23 13 16 27 13 16 27 3 18 3 18 1 12 1 12 20 24 35 20 24 35 19 21 36 19 21 36 15 41 42 15 41 42 14 28 29 14 28 29 14 28 29 1 9 1 9 1 9 15 30 31 15 30 31 15 30 31 22 32 33 22 32 33 22 32 33 11 41 42 11 41 42 11 41 42 23 38 39 23 38 39 23 38 39 4 5 4 5 4 5 3 8 3 8 3 8 2 25 40 2 25 40 2 25 40 26 43 44 26 43 44 26 43 44 45 46 47 45 46 47 45 46 47 6 7 6 7 6 -176.0787 -50.5355 70.461 0.6151 179.1867 1.9456 -176.7339 158.9683 -77.9832 38.7366 -27.939 95.1094 -148.1707 -0.108 -179.3786 -173.4836 7.2458 3.765 -174.8432 174.8875 -3.7207 102.1567 -133.662 -16.0266 -68.759 55.4223 173.0577 -145.4617 90.1784 -27.755 -13.2871 -137.647 104.4195 169.2578 -68.0496 50.1454 -60.3137 62.379 -179.426 -61.9605 62.1337 176.323 176.2919 -59.6139 54.5754 56.2419 -179.6638 -65.4746 -99.9739 78.6425 22.7895 -158.5941 144.0949 -37.2887 -178.0115 -56.4947 59.8844 58.8114 -179.6718 -63.2927 -57.4078 64.109 -179.5119 -178.7097 59.8033 -57.0447 59.69 -61.797 -178.645 -56.2507 -177.7377 65.4142 -179.9308 54.2849 -61.4343 -57.2342 176.9815 61.2623 58.3711 -67.4132 176.8677 62.0869 -59.4074 -175.3047 -61.5781 176.9276 61.0303 179.8763 58.382 -57.5153 169.4223 -12.0884 -65.3408 113.1485 52.7118 -128.7989 11.7929 -168.9191 134.387 -46.325 -110.2143 69.0737 -169.9862 66.4027 -55.2712 68.4899 -55.1212 -176.7951 -47.4093 -171.0204 67.3057 -169.5957 67.758 -50.9517 -49.1501 -171.7964 69.4939 68.7277 -53.9186 -172.6283 -54.7369 66.0008 -174.9869 65.4543 -173.808 -54.7957 -174.7704 -54.0326 64.9796 -158.7249 22.6845 -33.9804 147.4289 80.059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1830999999998 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IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 296 297 297 297 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 22578 NPrTT= 114156 LenC2= 18507 LenP2D= 55573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.89D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1331.59237656044 -1331.82112558660 -0.228749026158 -1332.03105931650 -0.209933729896 -1330.63775739560 1.393301920901 -1332.20652238376 -1.568764988165 -1332.32031586658 -0.113793482823 -1332.33521067317 -0.014894806582 -1332.33564554205 -0.000434868885 -1332.33568648036 -0.000040938306 -1332.33571174890 -0.000025268540 -1332.33583664151 -0.000124892615 -1332.33584073621 -0.000004094700 -1332.33583954611 0.000001190107 -1332.33584094293 -0.000001396825 -1332.33584097619 -0.000000033261 -1332.33584097643 -0.000000000237 -1332.33584097650 -0.000000000072 -1332.33584097651 -0.000000000010 -1332.33584098 18 1.327794749414e+03 -8.087230651480e+03 2.943367225576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14051200e+00 1.84902686e-02 1.38063942e-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 51 52 53 54 8 8 8 8 8 8 8 7 7 7 7 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 -0.008854025 0.016352007 0.043484257 0.015631968 -0.027955558 0.010061289 -0.034021012 -0.009398738 -0.034974386 -0.019564665 0.005070444 0.017882720 0.019858574 -0.023658253 -0.031371302 0.002533587 -0.009376054 -0.029166701 -0.019000084 0.027156321 0.030242426 0.012057222 0.008937344 -0.012846665 0.007274708 0.007640552 0.000114617 0.001976757 0.012396059 -0.002536552 0.009850006 -0.011374621 -0.000055679 -0.003723307 0.000527893 0.002041603 0.005234504 0.002963602 -0.000822373 -0.001681781 -0.004146801 0.005361802 -0.001367397 0.004223001 -0.009035505 -0.005803885 -0.026818666 -0.039436120 0.001753553 -0.001348131 -0.000529639 0.001105894 -0.001626821 -0.002768523 0.028454708 -0.004093275 0.040546960 -0.015766020 0.010406273 0.004011872 -0.009871671 0.013517719 -0.011898726 -0.005085268 -0.001081180 0.003606303 0.006019353 -0.003587448 0.002278806 -0.003174116 0.019389156 0.013090205 -0.003547847 0.001521744 -0.004261632 0.020437172 -0.023147905 0.004809795 -0.001204728 0.001115029 -0.006815555 0.000478922 0.000877693 0.007489624 -0.003505196 -0.004749019 -0.001260114 -0.001073481 -0.000031594 -0.007689412 0.001563839 0.007456769 -0.000281221 0.000214223 -0.006699519 -0.001113322 0.002479826 0.000232895 0.008007541 -0.000888179 0.003458015 0.005742991 -0.001202200 0.003413085 0.007090324 0.007345987 -0.006336046 0.014917570 0.000783612 -0.003652524 -0.003972153 0.003685903 0.002033727 0.003089375 -0.003297069 -0.001629522 0.004211963 0.008536362 0.012372338 -0.006151208 -0.002202982 0.017566134 -0.000867802 -0.003115661 -0.000939358 -0.006397738 -0.000981615 -0.005641292 -0.007474974 0.004735024 -0.000897375 -0.007043203 -0.000702291 -0.005490522 -0.003547756 -0.001507894 0.006300288 0.006526752 -0.000067111 0.001626322 -0.006315459 0.000104633 0.013240245 0.002653171 -0.002189990 -0.006089782 -0.011649878 0.008968456 -0.006071923 -0.008328128 -0.000199584 -0.003606075 0.012229485 -0.007562979 0.002328343 0.012997380 -0.001864767 -0.011086891 -0.003489766 -0.008057989 0.008411900 -0.000387341 0.043484257 0.011882693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1332.38786972851 -1332.38790086045 -0.000031131945 -1332.38810516778 -0.000204307328 -1332.38810477929 0.000000388492 -1332.38810573365 -0.000000954368 -1332.38810806874 -0.000002335086 -1332.38810855258 -0.000000483836 -1332.38810856049 -0.000000007909 -1332.38810856146 -0.000000000971 -1332.38810856160 -0.000000000143 -1332.38810856169 -0.000000000091 -1332.38810856 11 1.326204225634e+03 -8.227634711329e+03 3.014395056669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.104425 0.109125 0.115842 0.118389 0.120641 0.122416 0.127648 0.129219 0.134587 0.137006 0.141602 0.145127 0.147643 0.151769 0.154721 0.157700 0.163612 0.164868 0.170365 0.175236 0.178584 0.181437 0.188559 0.192803 0.192962 0.195298 0.201480 0.203260 0.211436 0.217313 0.220799 0.221822 0.224880 0.233622 0.235758 0.239364 0.244943 0.250465 0.253255 0.264622 0.268838 0.282391 0.285608 0.287756 0.300033 0.304741 0.309717 0.315018 0.323475 0.330247 0.337419 0.344107 0.349731 0.354237 0.359670 0.365025 0.371985 0.374214 0.380296 0.382759 0.384551 0.387124 0.392945 0.401637 0.414336 0.417454 0.422124 0.426589 0.435628 0.438795 0.443040 0.449098 0.458338 0.469324 0.475525 0.482704 0.484540 0.494742 0.499652 0.500847 0.508858 0.513229 0.519947 0.522899 0.529569 0.547210 0.557965 0.576426 0.580318 0.586873 0.598894 0.608059 0.618386 0.619489 0.637751 0.640655 0.658797 0.662781 0.674533 0.683678 0.690080 0.700783 0.717810 0.729831 0.743345 0.748384 0.752696 0.773530 0.794591 0.796247 0.801618 0.812300 0.822655 0.836460 0.845499 0.856648 0.857956 0.862094 0.883682 0.885662 0.905849 0.913088 0.917300 0.923356 0.931824 0.943589 0.947202 0.957462 0.966771 0.972555 0.975480 0.982359 0.990949 0.994904 1.004689 1.012578 1.019943 1.026994 1.035164 1.046798 1.057783 1.064790 1.090115 1.093696 1.119802 1.135591 1.139078 1.148050 1.156492 1.158851 1.172475 1.178804 1.207911 1.226449 1.233156 1.248301 1.285622 1.288028 1.293798 1.340726 1.344755 1.368222 1.411965 1.438097 1.453310 1.489536 1.534475 1.558057 1.580424 1.616491 1.661430 1.688892 1.705815 1.739099 1.758744 22.354198 22.404620 22.433482 22.470988 22.527288 22.533746 22.571756 22.583600 22.623745 22.628840 22.637178 22.647138 22.660819 22.674175 22.689341 31.472885 31.487950 31.502257 31.547963 41.449566 41.451982 41.472865 41.523107 41.544746 41.560120 41.570174 29.116052 29.116024 29.118902 29.116965 29.117031 29.117670 29.117608 22.043844 22.044245 22.049152 22.050132 15.956703 15.957883 15.957016 15.956842 15.960598 15.957415 15.957567 15.958114 15.955172 15.960177 15.957232 15.956814 15.957998 15.955561 15.957683 2.508449 2.510477 2.361939 2.661417 2.617639 2.598515 2.856379 2.159871 2.053594 1.821165 1.763833 1.547863 1.477064 1.590676 1.611974 1.581504 1.518216 1.572445 1.723945 1.768588 1.595200 1.661416 1.570114 1.587357 1.247736 1.623468 1.512246 1.551679 1.268784 1.458209 1.250261 1.357798 1.184271 1.605215 1.441369 1.555286 2.176064 1.246832 1.775375 1.672497 1.598092 1.560602 1.575469 1.499485 1.556440 1.360764 1.655188 1.739560 1.802510 1.886748 1.553524 1.558650 1.873479 1.522050 1.609019 1.527754 1.414337 1.600827 1.337340 1.226865 1.871927 1.399553 1.465619 2.338225 1.074745 2.373032 2.166500 2.365659 2.195334 2.433118 2.201335 2.143013 2.270104 1.713800 1.614317 2.314750 2.258716 2.129659 2.202301 1.586458 1.581401 1.555804 1.381323 1.160053 1.159330 1.091080 1.552771 1.384789 1.451287 1.525326 1.210203 1.476145 1.421720 2.101059 1.374216 1.850709 1.375500 1.588509 1.527366 1.448157 1.342618 1.579431 1.601827 1.726592 1.465468 1.367028 1.533576 1.470099 1.505389 1.488393 1.481927 1.634062 1.387280 1.658383 1.386020 1.506914 1.562236 1.552151 1.574844 1.870591 1.421303 1.727830 1.355928 1.777413 1.488012 1.676660 1.708741 1.572541 1.885817 1.586730 1.798597 1.995435 1.509879 1.660732 1.210102 1.870725 1.509833 1.325827 1.833146 1.741711 1.878645 1.868242 1.747607 2.223903 1.736093 2.168291 2.081468 2.027573 1.902568 2.201581 1.834884 1.987737 2.288672 2.097126 1.851017 2.009967 2.273575 1.930323 2.085333 2.332681 2.145976 2.114392 2.252518 2.833069 2.320756 2.550748 2.481494 2.580902 2.553703 3.050540 2.115822 2.480585 2.412584 2.373844 2.022514 2.039088 2.124020 2.180227 2.037063 2.419810 2.164259 2.056107 2.501308 2.403071 2.220829 2.195000 2.409520 2.553888 2.294078 2.460823 2.408248 2.458531 2.493267 2.492960 2.511617 2.387871 2.628205 2.707702 2.676438 2.646093 2.684126 2.622006 2.922812 2.766240 2.876379 2.857736 2.741608 2.958538 2.854991 2.825125 2.928576 2.822685 2.916684 2.846256 3.026496 3.230495 2.913149 3.001033 2.838174 2.961004 2.816684 2.757083 2.835098 2.744854 2.970723 2.701306 2.789788 2.749330 2.851768 2.897994 2.884486 2.915675 2.854088 2.842770 2.705281 2.661310 2.680962 2.624599 2.721429 2.746131 2.799813 2.847500 2.969654 2.862350 2.987619 2.999461 2.862856 2.958911 3.052221 3.015524 3.193917 3.153653 2.934591 3.324887 3.477714 3.018321 4.075970 4.755339 4.829268 4.747597 5.161443 5.097501 5.243047 5.145440 57.405605 57.411374 57.402104 57.407528 57.408936 57.407888 57.406520 57.410016 57.394154 57.394188 57.398968 57.377219 57.376548 57.383375 57.374674 80.073692 80.073192 80.074413 80.072925 105.854851 105.853497 105.849858 105.842103 105.841563 105.843594 105.843230 1.326204225634D+03 PT24857.100S Wed Jul 5 06:57:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13245 0.85922 0.97217 0.83863 1.26415 1.08210 1.05855 0.42691 0.35101 0.22701 1.13227 0.85954 0.94006 0.90670 1.30269 1.17344 0.99388 0.48335 0.41634 0.22246 1.13245 0.85922 0.97090 0.84036 1.04279 1.30734 1.05610 0.28569 0.43429 0.29162 1.13228 0.85943 0.95188 0.86816 1.15727 1.09236 1.22810 0.36798 0.28297 0.44833 1.13248 0.85920 0.97459 0.83867 1.13702 1.20900 1.05302 0.36668 0.35214 0.29913 1.13229 0.85944 0.95166 0.86859 1.15882 1.20667 1.11276 0.37000 0.42343 0.31254 1.13249 0.85921 0.97565 0.83819 1.13174 1.08405 1.18271 0.35671 0.31488 0.34006 1.15913 0.83108 0.82218 0.72483 1.09790 0.96009 1.06869 0.34824 0.09212 0.26905 1.15912 0.83112 0.82180 0.71135 0.99531 1.11693 1.01938 0.17942 0.35960 0.20599 1.15942 0.83092 0.84440 0.82821 1.16291 0.94046 0.95289 0.48622 0.15374 0.19393 1.15942 0.83097 0.84736 0.78729 0.97042 1.14110 0.94781 0.21941 0.46791 0.14619 1.17423 0.81401 0.72721 0.60953 0.88870 0.81053 0.94549 0.07742 0.01864 0.15586 1.17425 0.81411 0.72346 0.63129 0.86986 0.89453 0.91587 0.08256 0.18998 0.17696 1.17425 0.81421 0.72427 0.60155 0.87101 0.90411 0.90221 0.07081 0.13881 0.16035 1.17426 0.81420 0.72639 0.59946 0.87440 0.90606 0.89660 0.08237 0.15340 0.14004 1.17449 0.81387 0.78916 0.22751 0.87296 0.77532 0.85654 0.10547 0.11082 0.06666 1.17424 0.81406 0.73211 0.60109 0.83029 0.86525 0.95008 0.00951 0.03816 0.14461 1.17428 0.81400 0.72858 0.62215 0.91900 0.86433 0.84295 0.17367 0.11562 0.02112 1.17449 0.81399 0.78923 0.23516 0.80948 0.89393 0.80361 0.08770 0.08331 0.10029 1.17423 0.81421 0.72470 0.62392 0.89852 0.91185 0.87402 0.11018 0.17132 0.07176 1.17441 0.81408 0.74870 0.51939 0.92125 0.85948 0.78035 0.07751 0.10580 0.07658 1.17429 0.81425 0.73288 0.60852 0.85808 0.86254 0.92629 0.11274 0.13921 0.21581 1.17418 0.81419 0.72630 0.63058 0.90214 0.90375 0.90689 0.16814 0.16365 0.10986 1.17458 0.81388 0.80825 0.22579 0.76980 0.91540 0.77848 0.12343 0.14053 0.13683 1.17420 0.81430 0.72757 0.67743 0.86602 0.93937 0.93017 0.12722 0.25140 0.19429 1.17460 0.81398 0.81085 0.19786 0.83226 0.82592 0.79871 0.15596 0.15773 0.06333 0.51574 0.22259 0.51620 0.25553 0.51630 0.25162 0.51852 0.27575 0.51880 0.27750 0.51549 0.25988 0.51905 0.29025 0.49371 0.18712 0.50777 0.18841 0.52367 0.25584 0.49279 0.17751 0.51131 0.22116 0.51268 0.24294 0.52640 0.28474 0.52451 0.28939 0.52140 0.25830 0.51244 0.23945 0.50919 0.22066 0.50994 0.23010 0.51590 0.29548 0.50899 0.24475 0.51181 0.23668 0.51000 0.22101 0.51237 0.22664 0.51120 0.24020 0.49695 0.15343 0.47649 0.13538 0.47748 0.14102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O O N N N N 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 -0.212196 -0.430726 -0.220751 -0.388779 -0.221919 -0.396180 -0.215685 -0.373323 -0.400015 -0.553106 -0.517893 -0.221632 -0.472874 -0.361586 -0.367173 0.207196 -0.159389 -0.275708 0.208827 -0.374725 -0.077550 -0.444622 -0.499680 0.113029 -0.701946 0.168801 0.261675 0.228274 0.232076 0.205732 0.203701 0.224623 0.190694 0.319168 0.303821 0.220494 0.329701 0.267537 0.244387 0.188859 0.186096 0.220302 0.248118 0.270151 0.259963 0.188629 0.246263 0.251514 0.268986 0.260998 0.248601 0.349612 0.388132 0.381498 0.00000 -18.75046 -18.73479 -14.03096 -14.02250 -13.97765 -13.96649 -10.04609 -10.04139 -10.00983 -9.99952 -9.96701 -9.96307 -9.95260 -9.95150 -9.91875 -9.91511 -9.91412 -9.89822 -9.89320 -9.88812 -9.88633 -1.02695 -1.01886 -0.96118 -0.94869 -0.94676 -0.94481 -0.93824 -0.85552 -0.84906 -0.81273 -0.79182 -0.74273 -0.72815 -0.70037 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0.28561 0.28776 0.30003 0.30474 0.30972 0.31502 0.32348 0.33025 0.33742 0.34411 0.34973 0.35424 0.35967 0.36502 0.37198 0.37421 0.38030 0.38276 0.38455 0.38712 0.39295 0.40164 0.41434 0.41745 0.42212 0.42659 0.43563 0.43880 0.44304 0.44910 0.45834 0.46932 0.47552 0.48270 0.48454 0.49474 0.49965 0.50085 0.50886 0.51323 0.51995 0.52290 0.52957 0.54721 0.55797 0.57643 0.58032 0.58687 0.59889 0.60806 0.61839 0.61949 0.63775 0.64065 0.65880 0.66278 0.67453 0.68368 0.69008 0.70078 0.71781 0.72983 0.74335 0.74838 0.75270 0.77353 0.79459 0.79625 0.80162 0.81230 0.82266 0.83646 0.84550 0.85665 0.85796 0.86209 0.88368 0.88566 0.90585 0.91309 0.91730 0.92336 0.93182 0.94359 0.94720 0.95746 0.96677 0.97255 0.97548 0.98236 0.99095 0.99490 1.00469 1.01258 1.01994 1.02699 1.03516 1.04680 1.05778 1.06479 1.09011 1.09370 1.11980 1.13559 1.13908 1.14805 1.15649 1.15885 1.17248 1.17880 1.20791 1.22645 1.23316 1.24830 1.28562 1.28803 1.29380 1.34073 1.34476 1.36822 1.41197 1.43810 1.45331 1.48954 1.53447 1.55806 1.58042 1.61649 1.66143 1.68889 1.70581 1.73910 1.75874 22.35420 22.40462 22.43348 22.47099 22.52729 22.53375 22.57176 22.58360 22.62374 22.62884 22.63718 22.64714 22.66082 22.67418 22.68934 31.47289 31.48795 31.50226 31.54796 41.44957 41.45198 41.47287 41.52311 41.54475 41.56012 41.57017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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0.50853 0.26673 0.50962 0.28802 0.50181 0.22021 0.50272 0.22498 0.48570 0.19124 0.50355 0.22338 0.50306 0.23791 0.48448 0.15509 0.47202 0.14419 0.47318 0.15040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O O N N N N 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 -0.261573 -0.501671 -0.345500 -0.411514 -0.219280 -0.413850 -0.246941 -0.369281 -0.384790 -0.649159 -0.571196 -0.215754 -0.473398 -0.354996 -0.356021 0.201133 -0.165693 -0.207001 0.207273 -0.386335 -0.037439 -0.396001 -0.508240 0.137773 -0.693324 0.195425 0.271026 0.229946 0.227554 0.193322 0.198284 0.222229 0.183588 0.367634 0.306048 0.258761 0.367915 0.254850 0.245910 0.211493 0.177559 0.207452 0.260777 0.289829 0.224746 0.202361 0.277977 0.272301 0.323060 0.273066 0.259031 0.360425 0.383799 0.376412 0.00000 6.27572301e-01 1.63648662e+00 -2.01830411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5951 4.1595 -0.5130 4.4843 -130.5952 -149.7134 -163.9952 14.0637 3.8089 0.3161 17.5060 -1.6121 -15.8940 14.0637 3.8089 0.3161 -17.2877 88.3254 41.8202 -89.9591 1.0650 -5.7151 31.1422 44.4966 -19.8963 36.7720 -8642.1298 -4210.3200 -1115.2143 1020.4264 -39.5921 1061.9055 56.0736 -193.3939 152.1177 -2506.2881 -1922.6733 -877.6119 69.3319 -4.6880 258.2670 0 -1332.3881086 5.31E-9 2.682E-5 13.0153187,-1.1985434,-11.8167753,10.4560356,2.8318507,0.2349865 C01 [X(C15H28N4O7)] 0.6275723 1.6364866 -0.2018304 @ 0.000011174 -0.000021075 -0.000028053 -0.000022391 -0.000060165 -0.000005516 -0.000009098 0.000016750 -0.000047733 0.000016800 -0.000006201 -0.000003979 0.000007802 -0.000021268 -0.000025327 0.000002480 -0.000008164 0.000012658 0.000000656 0.000001586 0.000006255 0.000014298 0.000126602 -0.000000796 0.000013048 -0.000140307 0.000083335 0.000000863 -0.000002202 -0.000025546 -0.000011604 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-0.000000439 0.000006579 0.000001338 -0.000000250 -0.000010232 -0.000001556 -0.000007491 0.000007893 -0.000004284 -0.000003681 0.000006694 -0.000003368 -0.000006588 -0.000000548 -0.000001346 0.000000718 0.000010998 0.000005893 0.000001955 0.000016909 0.000007785 -0.000006485 -0.000003012 -0.000004531 0.000009656 0.000000285 -0.000007023 0.000003486 -0.000011730 -0.000005465 -0.000004380 -0.000004836 0.000004502 0.000016028 0.000015422 -0.000007650 -0.000007169 -0.000006879 0.000009896 -0.000005526 -0.000013491 -0.000001866 0.000006862 0.000015588 -0.000008467 0.000001469 0.000000773 -0.000000034 0.000001695 0.000001671 -0.000001935 348.1830999999998 AuxInfo=1/0/N:25,14,15,13,20,23,22,21,12,17,26,18,16,19,24,11,10,8,9,2,6,7,1,3,4,5/CRV:11.3,13.3,14.3,15.3,22.1,23.1,24.1,26.1/rA:54O1OO1OO1OO1NNNNCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10;s3s8s18;s17;s2s18;s11s15;s20;s4s5s17;s21;s6s7s23;s12;s13;s13;s14;s14;s15;s15;s8;s17;s18;s9;s20;s20;s21;s22;s22;s23;s23;s25;s25;s25;s10;s10;s11;s11;s2;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000129753 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C15H28N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1830999999998 0 1 AuxInfo=1/0/N:25,14,15,13,20,23,22,21,12,17,26,18,16,19,24,11,10,8,9,2,6,7,1,3,4,5/CRV:11.3,13.3,14.3,15.3,22.1,23.1,24.1,26.1/rA:54O1OO1OO1OO1NNNNCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10;s3s8s18;s17;s2s18;s11s15;s20;s4s5s17;s21;s6s7s23;s12;s13;s13;s14;s14;s15;s15;s8;s17;s18;s9;s20;s20;s21;s22;s22;s23;s23;s25;s25;s25;s10;s10;s11;s11;s2;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3661.inp" -scrdir="/scratch/" chk=000129753-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 000129753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000064 0.088726 0.023408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.444515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.6472866583 316 736 316 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C15H28N4O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1830999999998 AuxInfo=1/0/N:25,14,15,13,20,23,22,21,12,17,26,18,16,19,24,11,10,8,9,2,6,7,1,3,4,5/CRV:11.3,13.3,14.3,15.3,22.1,23.1,24.1,26.1/rA:54O1OO1OO1OO1NNNNCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s13;s14;s1s9s12;s9;s10;s3s8s18;s17;s2s18;s11s15;s20;s4s5s17;s21;s6s7s23;s12;s13;s13;s14;s14;s15;s15;s8;s17;s18;s9;s20;s20;s21;s22;s22;s23;s23;s25;s25;s25;s10;s10;s11;s11;s2;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2507163 0.1085291 0.0852331 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= 22578 NPrTT= 114156 LenC2= 18507 LenP2D= 55573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.89D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1331.68461214836 -1331.88920995199 -0.204597803631 -1332.03691295453 -0.147703002537 -1330.86788618796 1.169026766573 -1332.29753960442 -1.429653416458 -1332.35886914722 -0.061329542803 -1332.38738584895 -0.028516701733 -1332.38797029407 -0.000584445122 -1332.38802122223 -0.000050928155 -1332.38804630305 -0.000025080821 -1332.38807761006 -0.000031307010 -1332.38808002031 -0.000002410252 -1332.38807801566 0.000002004656 -1332.38808112149 -0.000003105840 -1332.38808117554 -0.000000054044 -1332.38808117738 -0.000000001844 -1332.38808117768 -0.000000000301 -1332.38808117765 0.000000000030 -1332.38808117773 -0.000000000075 -1332.38808118 19 1.326204372485e+03 -8.227634813936e+03 3.014395073615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 2.61D+02 5.33D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.94D+02 4.43D+00. 162 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 2.67D-01 4.13D-02. 162 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 2.77D-04 1.06D-03. 97 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.86D-08 9.23D-06. 8 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 2.61D-12 1.17D-07. 1 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 9.36D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 754 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.169 -2.204 206.666 13.040 -1.307 185.128 348.035 -0.502 312.497 45.042 4.006 391.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9756.800S Wed Jul 5 07:38:47 2017 -18.82018 -18.81261 -18.78544 -18.77759 -18.76987 -18.75047 -18.73478 -14.03094 -14.02248 -13.97766 -13.96649 -10.04608 -10.04140 -10.00981 -9.99951 -9.96701 -9.96307 -9.95260 -9.95151 -9.91876 -9.91511 -9.91413 -9.89822 -9.89319 -9.88813 -9.88633 -1.02695 -1.01887 -0.96118 -0.94868 -0.94676 -0.94480 -0.93824 -0.85551 -0.84905 -0.81273 -0.79182 -0.74274 -0.72815 -0.70038 -0.69308 -0.67550 -0.63420 -0.61386 -0.60927 -0.57556 -0.56333 -0.54973 -0.53571 -0.52865 -0.52048 -0.51922 -0.49080 -0.47377 -0.46558 -0.45498 -0.44830 -0.44141 -0.43804 -0.43560 -0.42992 -0.42409 -0.41831 -0.40931 -0.40632 -0.40281 -0.40086 -0.39245 -0.38808 -0.38452 -0.37524 -0.36704 -0.36082 -0.35825 -0.35312 -0.35097 -0.34755 -0.34075 -0.33718 -0.33326 -0.32452 -0.32335 -0.32093 -0.31801 -0.31321 -0.30313 -0.29811 -0.29350 -0.28817 -0.28544 -0.27954 -0.27812 -0.24746 -0.24344 -0.23929 -0.23633 -0.22759 -0.21714 -0.20080 -0.18546 -0.16868 -0.06141 -0.05376 -0.04078 -0.02563 0.02111 0.02885 0.03590 0.05598 0.06613 0.07177 0.08377 0.08830 0.09369 0.10036 0.10442 0.10913 0.11585 0.11840 0.12066 0.12241 0.12765 0.12922 0.13459 0.13702 0.14160 0.14516 0.14764 0.15177 0.15472 0.15771 0.16361 0.16487 0.17037 0.17523 0.17858 0.18144 0.18856 0.19280 0.19297 0.19530 0.20149 0.20326 0.21144 0.21730 0.22079 0.22180 0.22489 0.23361 0.23576 0.23936 0.24492 0.25046 0.25326 0.26462 0.26885 0.28241 0.28561 0.28777 0.30004 0.30474 0.30972 0.31503 0.32347 0.33027 0.33744 0.34411 0.34974 0.35424 0.35969 0.36503 0.37198 0.37422 0.38031 0.38276 0.38456 0.38712 0.39294 0.40164 0.41432 0.41745 0.42212 0.42660 0.43562 0.43880 0.44307 0.44914 0.45833 0.46932 0.47552 0.48270 0.48455 0.49475 0.49970 0.50085 0.50887 0.51323 0.51996 0.52292 0.52958 0.54725 0.55798 0.57641 0.58032 0.58689 0.59890 0.60807 0.61839 0.61948 0.63775 0.64065 0.65880 0.66278 0.67454 0.68369 0.69008 0.70078 0.71781 0.72983 0.74337 0.74838 0.75269 0.77354 0.79458 0.79625 0.80162 0.81230 0.82265 0.83648 0.84551 0.85666 0.85798 0.86208 0.88369 0.88567 0.90585 0.91307 0.91730 0.92336 0.93182 0.94359 0.94720 0.95746 0.96679 0.97256 0.97548 0.98235 0.99095 0.99491 1.00469 1.01259 1.01995 1.02701 1.03517 1.04678 1.05779 1.06480 1.09012 1.09370 1.11981 1.13558 1.13908 1.14804 1.15650 1.15883 1.17247 1.17880 1.20791 1.22646 1.23316 1.24829 1.28563 1.28803 1.29380 1.34072 1.34476 1.36826 1.41197 1.43808 1.45331 1.48954 1.53449 1.55810 1.58039 1.61652 1.66143 1.68887 1.70584 1.73911 1.75879 22.35419 22.40463 22.43348 22.47100 22.52729 22.53375 22.57175 22.58360 22.62374 22.62884 22.63718 22.64713 22.66081 22.67418 22.68934 31.47288 31.48795 31.50227 31.54798 41.44956 41.45198 41.47287 41.52311 41.54474 41.56012 41.57017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O O N N N N 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 -0.261625 -0.501609 -0.345659 -0.411494 -0.219304 -0.413854 -0.246872 -0.369518 -0.384704 -0.649136 -0.571184 -0.215697 -0.473390 -0.354930 -0.355944 0.201181 -0.165933 -0.207207 0.207894 -0.386476 -0.037455 -0.396050 -0.508261 0.137818 -0.693379 0.195348 0.270999 0.229934 0.227539 0.193289 0.198242 0.222205 0.183562 0.367618 0.306121 0.258764 0.367861 0.254908 0.245991 0.211496 0.177568 0.207453 0.260803 0.289844 0.224737 0.202358 0.278023 0.272313 0.323075 0.273071 0.259032 0.360407 0.383799 0.376429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O N N N N C C C C C C C C C C C C C C C -0.261625 -0.141201 -0.345659 -0.027695 -0.219304 -0.037425 -0.246872 -0.001901 -0.016843 -0.053747 -0.039082 0.055302 -0.015917 0.036601 0.049823 0.201181 0.140188 0.051556 0.207894 0.114423 0.174041 -0.011030 0.042385 0.137818 0.011740 0.195348 0.00000 2.35671220e-01 1.74525616e+00 -1.09050604e-01 2.45169496e+02 -2.20427384e+00 2.06666207e+02 1.30398946e+01 -1.30696208e+00 1.85128400e+02 -5.9624 -0.0008 -0.0006 0.0004 5.8213 7.5556 17.0699 22.6949 28.7405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3113 22.5842 28.5874 35.9417 38.4826 40.3271 42.5416 49.0764 52.9641 61.3306 73.3988 82.1266 96.1211 108.7233 119.0362 124.2458 129.4674 142.1242 153.4477 180.0112 185.7149 204.0392 225.7954 233.1942 237.5699 248.6910 265.4694 271.4747 278.8901 296.1065 321.1861 340.3794 346.3447 360.0036 386.1742 421.5660 426.2915 427.7240 460.5429 484.0913 489.9146 522.7380 536.7116 550.1978 565.5515 590.5374 595.7192 599.5929 626.1366 650.9200 669.6652 688.2312 716.3757 721.2000 733.9948 751.4368 763.6515 777.8924 785.7849 802.7285 832.7004 841.8439 870.5914 881.7913 893.5249 922.2919 928.1674 937.8022 966.4533 994.6671 1020.3358 1031.5005 1032.6471 1035.1250 1049.5984 1062.0301 1072.6123 1076.8127 1088.1403 1093.3733 1103.0680 1118.0874 1125.9888 1131.2819 1166.8614 1190.5641 1200.4607 1208.6288 1212.8530 1218.2694 1238.5054 1245.6221 1252.0763 1259.2014 1267.1544 1275.5464 1279.9419 1282.1575 1288.9305 1299.3051 1305.1563 1319.5885 1321.2879 1336.0551 1339.3093 1343.9451 1347.8108 1361.5214 1380.3655 1386.9065 1388.5738 1390.8396 1445.9767 1460.9885 1464.6254 1465.2426 1468.2045 1480.2528 1480.7933 1493.4979 1524.4351 1532.4798 1563.3507 1622.9684 1636.6869 1638.5853 1660.3211 1666.8575 2859.2479 2907.4854 2956.8301 2964.3338 2972.4567 2984.5358 2988.8416 2993.9620 3003.0569 3004.1513 3008.6411 3021.1785 3031.3778 3042.3280 3053.9168 3060.7528 3073.4388 3090.1560 3106.0185 3309.6734 3401.2845 3444.6375 3453.2779 3509.7118 3515.7361 3581.0922 3587.9316 3599.7715 6.2469 6.0142 6.3697 4.1383 6.2832 5.6387 2.1985 6.1050 5.9014 7.1650 5.2714 4.1351 4.3577 2.9877 3.7362 2.8073 2.9346 3.3825 3.6565 4.9868 3.8220 3.6421 3.2710 1.2793 1.5524 2.8342 3.7112 1.3193 4.1016 2.6023 2.2021 3.5603 2.7280 3.5755 2.0356 4.0593 3.8555 4.3411 3.6443 3.6050 3.3382 2.0620 3.8245 3.1497 2.7983 3.0790 2.4502 1.5263 1.6527 1.4863 3.5143 1.6550 1.2274 4.6073 1.1922 3.4942 3.1238 1.3716 1.6117 2.7875 1.4398 2.1523 2.8588 2.8258 2.3108 2.9445 3.2739 2.1456 2.6316 2.1104 2.5364 2.4386 1.7333 2.4097 2.2608 2.5803 2.3024 1.8428 2.6307 2.2168 2.6537 2.2344 2.3672 1.6646 2.1876 1.8826 1.2764 1.2410 1.4699 1.4563 1.3910 1.6970 1.4286 1.8107 1.6370 1.2924 1.2865 1.1050 1.2251 1.2145 1.3409 1.6002 1.2613 1.4288 1.4825 1.5000 1.8831 1.6543 1.2743 1.6995 1.4641 1.5767 1.0881 1.0869 1.0785 1.0742 1.0637 1.0631 1.0907 1.0905 1.7385 2.1560 2.5407 3.0004 1.6143 1.0953 7.9462 8.7523 1.0715 1.0812 1.0626 1.0616 1.0665 1.0445 1.0792 1.0700 1.0769 1.0904 1.0908 1.0659 1.0769 1.1008 1.0937 1.1019 1.0988 1.1030 1.0978 1.0815 1.0805 1.0490 1.0448 1.0638 1.0642 1.0975 1.0663 1.0945 0.0010 0.0018 0.0031 0.0031 0.0055 0.0054 0.0023 0.0087 0.0098 0.0159 0.0167 0.0164 0.0237 0.0208 0.0312 0.0255 0.0290 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2.3219 1.3174 0.5746 1.4545 2.7431 7.0903 1.8515 2.0038 0.9968 4.2008 2.7269 1.0115 3.0329 5.1941 0.9629 4.9806 4.5338 1.6067 3.1158 4.2198 6.0070 51.7855 9.1262 17.7818 3.4478 23.9876 32.6896 32.1448 34.9067 9.0622 22.6035 76.8581 25.0120 1.7855 59.6269 4.3263 2.1838 23.0749 41.8407 15.5540 17.7787 68.5654 56.0167 44.8728 174.0239 76.4923 193.9146 22.6280 119.5429 149.7620 12.4485 26.0422 3.0315 3.8951 26.5014 49.6144 16.6055 68.2368 52.2189 42.5118 0.2207 8.3468 10.6650 20.8024 0.3940 3.8293 12.5190 78.0441 64.9476 75.3269 160.0928 12.5336 29.2263 191.3064 22.6822 23.4814 2.1956 19.1274 17.6143 0.9090 6.3715 1.3461 9.1242 15.5180 22.4730 17.2382 11.8705 1.2739 35.8667 0.4539 13.9611 12.2233 10.4209 5.8005 3.1437 8.7266 15.7312 18.4161 1.2873 1.1838 30.4809 0.6212 0.5587 57.5415 1.0410 17.9168 57.7276 23.8182 27.4686 17.1807 8.7905 12.9976 0.3694 7.8774 13.9199 17.8669 6.3646 213.8123 333.7347 148.2741 255.0088 27.1992 36.5270 235.2686 158.1193 113.1563 39.9223 1.7576 50.0232 20.6400 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