Gaussian 09 GINC-KIMIK2068 CBGUSER 000259265 EM64L-G09RevD.01 21-Feb-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 312.23689999999976 0 1 AuxInfo=1/0/N:25,23,21,19,7,9,8,10,24,20,18,11,12,5,6,22,17,16,15,14,13,3,4,1,2/E:(5,6,7,8)(12,13)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47O1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s5;s5;s6s7;s6s8;s3s5;s3s6;s3;s13;s13;s14;s15s16;s14;s15;s16;s17;s4s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14157.inp" -scrdir="/scratch/" chk=000259265.chk nprocshared=4 mem=3GB #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 000259265 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 4 4 11 12 13 22 7 8 11 26 9 10 12 27 9 28 29 10 30 31 32 33 34 35 36 37 38 39 14 15 40 16 18 17 19 17 20 21 22 41 23 42 24 43 25 44 24 25 45 46 47 1.2213 1.2217 1.4962 1.4974 1.4879 1.4762 1.5402 1.539 1.5473 1.1208 1.5398 1.5389 1.5484 1.1209 1.5349 1.1072 1.1057 1.5384 1.1071 1.1055 1.1059 1.1073 1.1056 1.107 1.1147 1.1118 1.1135 1.1137 1.5321 1.5285 1.1251 1.4313 1.3785 1.4263 1.3843 1.4685 1.3898 1.3887 1.4139 1.0958 1.4068 1.0897 1.4024 1.0887 1.4055 1.0876 1.4002 1.3961 1.09 1.096 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 11 12 1 1 2 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 28 5 5 5 10 10 30 6 6 6 7 7 32 6 6 6 8 8 34 3 3 3 5 5 36 3 3 3 6 6 38 3 3 3 14 14 15 13 13 16 13 13 17 14 14 17 15 15 16 14 14 22 15 15 23 16 16 24 17 17 25 4 4 18 19 19 25 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 2 22 22 8 11 26 11 26 26 10 12 27 12 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 5 36 37 36 37 37 6 38 39 38 39 39 14 15 40 15 40 40 16 18 18 17 19 19 17 20 20 16 21 21 22 41 41 23 42 42 24 43 43 25 44 44 18 24 24 25 45 45 22 46 46 23 47 47 113.8057 111.8379 110.7108 124.502 117.7778 117.7202 110.8586 111.8239 107.3655 112.6476 107.71 106.0915 110.844 111.8054 107.3839 112.6505 107.7434 106.0732 113.1521 108.7347 109.8025 109.3104 109.9428 105.613 113.0961 109.0032 109.0922 109.365 109.6169 106.4487 113.1378 109.8621 108.6898 109.9679 109.3207 105.5744 113.0869 109.07 109.0685 109.6137 109.3636 106.4183 113.1099 106.6887 112.3497 108.3321 109.4131 106.6304 112.9942 112.5342 106.8652 109.1873 108.1388 106.8193 117.9983 111.2287 108.0684 101.8655 108.7836 108.4982 110.3335 129.0293 120.6332 110.6755 128.5255 120.7891 108.5302 120.9545 130.5142 108.5134 120.6114 130.8738 117.8227 122.1103 120.0659 118.334 120.6184 121.0435 118.6858 121.0322 120.282 118.384 121.1042 120.5117 118.68 119.3342 121.9858 121.008 119.2389 119.7531 119.916 120.4143 119.6697 120.8699 119.3378 119.7922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 2 2 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 10 10 10 12 12 12 27 27 27 9 9 9 12 12 12 27 27 27 9 9 9 10 10 10 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 40 40 3 3 14 14 40 40 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 20 20 14 14 17 17 15 15 16 16 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 4 4 18 18 19 19 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 36 37 5 36 37 6 38 39 6 38 39 14 15 40 14 15 40 18 24 18 24 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 3 36 37 3 36 37 3 36 37 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 3 38 39 3 38 39 3 38 39 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 16 18 16 18 16 18 17 19 17 19 17 19 17 20 17 20 22 41 22 41 16 21 16 21 23 42 23 42 15 21 15 21 24 43 24 43 25 44 25 44 4 24 4 24 25 45 25 45 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 47 -59.8703 -178.8788 64.614 173.7443 54.7358 -61.7714 60.1199 -64.1164 178.9385 -172.9054 62.8582 -54.0869 51.23 -65.9218 175.0817 -76.8233 166.0248 47.0283 179.4979 -0.4791 -0.5702 179.4527 51.473 -70.1818 174.7195 -75.1444 163.2009 48.1021 168.8755 47.2207 -67.878 -51.8875 -173.7662 70.3776 74.2729 -47.6058 -163.462 -169.079 69.0422 -46.8139 91.0469 -150.8983 -35.0213 -34.5925 83.4623 -160.6606 -152.2004 -34.1456 81.7314 -52.0034 -175.3169 69.6231 74.592 -48.7215 -163.7815 -169.4489 67.2376 -47.8224 51.5309 -70.7078 173.4485 -74.5955 163.1659 47.3222 168.7563 46.5176 -69.3261 -91.3882 34.6604 150.5345 34.219 160.2676 -83.8582 151.8576 -82.0938 33.7804 0.4384 123.6935 -120.8328 121.7692 -114.9757 0.498 -122.7307 0.5245 115.9982 0.3592 122.2935 -121.3928 122.0348 -116.0309 0.2828 -121.6123 0.322 116.6357 -124.643 56.0883 -2.587 178.1444 111.863 -67.4057 129.4521 -51.701 2.8517 -178.3014 -111.809 67.038 1.4738 -178.8712 -179.1865 0.4685 179.0669 -1.3223 -0.1361 179.4747 -2.1409 178.2461 178.9091 -0.7039 -178.2226 2.5086 0.5216 -178.7472 0.4072 179.9667 -179.2037 0.3558 -0.3864 179.6832 179.1833 -0.747 0.3496 -179.7086 -179.1651 0.7767 179.7583 -0.2653 0.1392 -179.8844 -0.0129 -179.9813 179.2527 -0.7158 -0.0106 -179.9341 179.9203 -0.0032 0.1579 -179.9614 -179.7842 0.0965 -179.6791 0.2449 0.3446 -179.7314 -0.3336 179.7862 179.6347 -0.2455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18915 NPrTT= 96732 LenC2= 16658 LenP2D= 52753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.83D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00350 0.00580 0.00628 0.00685 0.00760 0.00821 0.01046 0.01272 0.01432 0.01562 0.01634 0.01700 0.01706 0.01832 0.01919 0.02022 0.02048 0.02074 0.02081 0.02084 0.02136 0.02148 0.02160 0.02165 0.02184 0.02197 0.02735 0.03361 0.03419 0.03754 0.04226 0.04280 0.04470 0.04567 0.04675 0.04724 0.04815 0.05027 0.05210 0.05340 0.05446 0.05484 0.06157 0.06547 0.07026 0.07614 0.08243 0.08284 0.08320 0.08352 0.08495 0.08797 0.09339 0.09476 0.09632 0.09700 0.09835 0.10698 0.12933 0.14429 0.14559 0.15954 0.15988 0.16000 0.16001 0.16002 0.16005 0.16051 0.16338 0.17784 0.18721 0.20072 0.21772 0.21996 0.22484 0.22705 0.23626 0.24418 0.24539 0.24618 0.25015 0.25045 0.25206 0.25524 0.26093 0.26163 0.26490 0.27064 0.27979 0.28585 0.29127 0.29362 0.29641 0.30623 0.31232 0.31477 0.31637 0.32081 0.32153 0.32275 0.32446 0.32496 0.32875 0.32893 0.32917 0.32997 0.33025 0.33052 0.33079 0.33090 0.33275 0.34102 0.34563 0.34804 0.34841 0.34891 0.34959 0.35064 0.35310 0.36185 0.37377 0.39261 0.41730 0.41828 0.43783 0.44217 0.44912 0.45328 0.46497 0.46747 0.47945 0.50491 0.72721 0.94739 RFO step: Lambda=-6.72654168D-09. 1 2 3 0.00390371 0.00001155 0.00000000 0.00001245 0.00000926 0.00000926 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.44481 2.44612 2.79512 2.79392 2.79297 2.79381 2.93630 2.93203 2.94223 2.09754 2.92932 2.93122 2.94837 2.09721 2.94802 2.09258 2.09261 2.96085 2.09034 2.09393 2.09218 2.09299 2.09356 2.08910 2.09113 2.11445 2.11581 2.09340 2.92577 2.89907 2.10049 2.70457 2.64601 2.69295 2.65215 2.78472 2.67197 2.67028 2.68016 2.06422 2.67883 2.06973 2.66229 2.06896 2.67151 2.07054 2.67461 2.68179 2.07061 2.06547 2.07036 2.01434 2.00802 2.01116 2.15847 2.06418 2.06054 1.92851 1.97827 1.86582 1.95516 1.88980 1.83982 1.92326 1.97504 1.86945 1.95001 1.89168 1.84933 1.97124 1.89230 1.90024 1.91209 1.93141 1.85238 1.96943 1.90579 1.88611 1.91878 1.91694 1.86350 1.96538 1.91000 1.88326 1.93060 1.91642 1.85430 1.96416 1.89078 1.90424 1.91605 1.91790 1.86804 1.98228 1.86388 1.95401 1.90015 1.89326 1.86600 1.97688 1.96988 1.86333 1.88527 1.89870 1.86552 2.07371 1.98424 1.85132 1.76977 1.88362 1.89462 1.92434 2.25581 2.10293 1.93833 2.23705 2.10772 1.89707 2.10860 2.27751 1.89422 2.10596 2.28297 2.05530 2.14930 2.07856 2.07138 2.09752 2.11423 2.08007 2.11136 2.09176 2.06885 2.11495 2.09938 2.07062 2.07231 2.14023 2.10621 2.09161 2.08536 2.07912 2.12833 2.07574 2.10616 2.09094 2.08608 -0.99567 -3.09041 1.15598 2.87917 0.78443 -1.25237 1.06947 -1.07979 -3.12436 -2.80670 1.32723 -0.71734 0.95239 -1.12785 3.07474 -1.45731 2.74564 0.66504 3.11986 -0.01473 -0.02091 3.12770 0.84951 -1.27291 3.00228 -1.36148 2.79928 0.79129 2.90228 0.77986 -1.22814 -0.96179 -3.10115 1.16128 1.26199 -0.87737 -2.89812 -2.99977 1.14406 -0.87669 1.52359 -2.68554 -0.66096 -0.67327 1.40079 -2.85781 -2.72482 -0.65077 1.37382 -0.99168 3.13671 1.12618 1.20570 -0.94910 -2.95963 -3.04596 1.08242 -0.92811 0.87687 -1.24492 3.01041 -1.33458 2.82682 0.79897 2.91737 0.79559 -1.23227 -1.61236 0.58288 2.60182 0.57064 2.76588 -1.49836 2.62744 -1.46051 0.55844 0.11499 2.25829 -1.98387 2.22621 -1.91368 0.12735 -2.02042 0.12287 2.16390 0.08872 2.19607 -2.03709 2.22080 -1.95504 0.09499 -2.01683 0.09052 2.14055 -2.22444 0.93266 -0.03654 3.12057 1.95274 -1.17334 2.28962 -0.86618 0.04321 -3.11259 -1.93782 1.18956 0.01824 -3.12233 -3.13730 0.00532 3.13332 -0.00099 0.00862 -3.12569 -0.03507 3.11387 3.11952 -0.01472 -3.11543 0.03748 0.01073 -3.11955 0.01019 -3.13976 -3.13257 0.00067 -0.01341 3.12864 3.12946 -0.01167 0.00758 -3.13726 -3.12481 0.01354 3.13389 -0.01500 -0.01468 3.11961 -0.00007 3.14104 3.13010 -0.01198 0.00727 -3.13607 -3.13477 0.00507 0.00306 3.14052 -3.13532 0.00214 3.14137 0.00148 0.00708 -3.13281 -0.00690 3.13881 3.13517 -0.00230 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00005 0.00004 -0.00009 0.00001 -0.00002 0.00002 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00326 0.00310 0.00313 0.00300 0.00284 0.00287 0.00206 0.00197 0.00204 0.00213 0.00204 0.00211 -0.00071 -0.00062 -0.00062 -0.00097 -0.00088 -0.00088 0.00004 -0.00003 0.00004 -0.00003 -0.00536 -0.00556 -0.00563 -0.00554 -0.00573 -0.00581 -0.00512 -0.00531 -0.00539 -0.00188 -0.00188 -0.00179 -0.00171 -0.00171 -0.00163 -0.00210 -0.00210 -0.00202 -0.00361 -0.00343 -0.00359 -0.00399 -0.00381 -0.00397 -0.00383 -0.00365 -0.00381 -0.00494 -0.00465 -0.00496 -0.00551 -0.00521 -0.00553 -0.00500 -0.00471 -0.00503 -0.00234 -0.00215 -0.00234 -0.00152 -0.00133 -0.00152 -0.00208 -0.00188 -0.00208 -0.00274 -0.00270 -0.00265 -0.00361 -0.00357 -0.00352 -0.00325 -0.00321 -0.00316 0.00804 0.00805 0.00817 0.00850 0.00851 0.00863 0.00840 0.00841 0.00853 0.00508 0.00495 0.00508 0.00517 0.00504 0.00517 0.00501 0.00488 0.00501 0.00003 -0.00025 -0.00003 -0.00031 -0.00005 -0.00033 -0.00005 -0.00006 0.00008 0.00007 0.00001 0.00000 -0.00003 -0.00019 0.00022 0.00006 0.00026 0.00017 -0.00004 -0.00013 -0.00010 -0.00007 -0.00009 -0.00006 0.00007 0.00014 0.00005 0.00013 0.00008 0.00005 0.00026 0.00023 -0.00003 0.00003 -0.00024 -0.00017 0.00002 0.00002 0.00005 0.00005 -0.00007 0.00000 0.00002 0.00009 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 0.00004 -0.00007 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00010 0.00005 0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 2.44481 2.44613 2.79508 2.79399 2.79297 2.79372 2.93664 2.93203 2.94203 2.09753 2.92907 2.93124 2.94865 2.09717 2.94786 2.09256 2.09262 2.96081 2.09038 2.09394 2.09218 2.09301 2.09356 2.08907 2.09117 2.11446 2.11579 2.09337 2.92576 2.89913 2.10046 2.70458 2.64597 2.69296 2.65213 2.78472 2.67197 2.67027 2.68020 2.06424 2.67886 2.06973 2.66228 2.06896 2.67153 2.07055 2.67463 2.68178 2.07061 2.06548 2.07036 2.01453 2.00778 2.01135 2.15846 2.06418 2.06054 1.92884 1.97822 1.86583 1.95512 1.88986 1.83949 1.92280 1.97464 1.86986 1.95009 1.89175 1.84971 1.97129 1.89267 1.89999 1.91201 1.93131 1.85238 1.96948 1.90588 1.88612 1.91871 1.91698 1.86339 1.96488 1.91038 1.88330 1.93042 1.91662 1.85438 1.96389 1.89084 1.90433 1.91599 1.91799 1.86813 1.98241 1.86394 1.95403 1.90018 1.89307 1.86593 1.97682 1.96988 1.86327 1.88537 1.89875 1.86550 2.07361 1.98425 1.85138 1.76975 1.88370 1.89458 1.92436 2.25576 2.10297 1.93832 2.23707 2.10771 1.89707 2.10856 2.27755 1.89422 2.10597 2.28296 2.05533 2.14924 2.07860 2.07138 2.09755 2.11419 2.08006 2.11139 2.09173 2.06885 2.11495 2.09938 2.07067 2.07235 2.14014 2.10622 2.09159 2.08538 2.07918 2.12828 2.07572 2.10615 2.09093 2.08609 -0.99241 -3.08731 1.15910 2.88217 0.78727 -1.24950 1.07153 -1.07782 -3.12232 -2.80456 1.32927 -0.71523 0.95168 -1.12847 3.07412 -1.45828 2.74476 0.66416 3.11990 -0.01475 -0.02087 3.12767 0.84415 -1.27847 2.99665 -1.36702 2.79355 0.78548 2.89717 0.77455 -1.23352 -0.96367 -3.10303 1.15948 1.26028 -0.87908 -2.89975 -3.00187 1.14196 -0.87871 1.51998 -2.68897 -0.66455 -0.67726 1.39698 -2.86179 -2.72866 -0.65441 1.37001 -0.99662 3.13206 1.12121 1.20019 -0.95431 -2.96516 -3.05097 1.07771 -0.93314 0.87452 -1.24707 3.00807 -1.33610 2.82550 0.79745 2.91529 0.79371 -1.23434 -1.61509 0.58018 2.59918 0.56704 2.76231 -1.50188 2.62419 -1.46372 0.55527 0.12304 2.26634 -1.97569 2.23471 -1.90517 0.13598 -2.01202 0.13128 2.17243 0.09381 2.20102 -2.03201 2.22597 -1.95000 0.10016 -2.01181 0.09540 2.14556 -2.22441 0.93242 -0.03657 3.12026 1.95269 -1.17367 2.28958 -0.86624 0.04329 -3.11253 -1.93781 1.18956 0.01821 -3.12252 -3.13708 0.00538 3.13358 -0.00082 0.00858 -3.12583 -0.03517 3.11380 3.11943 -0.01478 -3.11536 0.03762 0.01078 -3.11942 0.01026 -3.13972 -3.13231 0.00090 -0.01345 3.12867 3.12923 -0.01185 0.00759 -3.13724 -3.12475 0.01360 3.13382 -0.01500 -0.01466 3.11970 -0.00007 3.14103 3.13002 -0.01206 0.00726 -3.13603 -3.13484 0.00505 0.00309 3.14053 -3.13529 0.00215 3.14147 0.00152 0.00711 -3.13284 -0.00694 3.13880 3.13514 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.022218 0.003904 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.425178e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 4 4 11 12 13 22 7 8 11 26 9 10 12 27 9 28 29 10 30 31 32 33 34 35 36 37 38 39 14 15 40 16 18 17 19 17 20 21 22 41 23 42 24 43 25 44 24 25 45 46 47 1.2937 1.2944 1.4791 1.4785 1.478 1.4784 1.5538 1.5516 1.557 1.11 1.5501 1.5511 1.5602 1.1098 1.56 1.1073 1.1074 1.5668 1.1062 1.1081 1.1071 1.1076 1.1079 1.1055 1.1066 1.1189 1.1196 1.1078 1.5482 1.5341 1.1115 1.4312 1.4002 1.425 1.4035 1.4736 1.4139 1.4131 1.4183 1.0923 1.4176 1.0953 1.4088 1.0948 1.4137 1.0957 1.4153 1.4191 1.0957 1.093 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 11 12 1 1 2 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 28 5 5 5 10 10 30 6 6 6 7 7 32 6 6 6 8 8 34 3 3 3 5 5 36 3 3 3 6 6 38 3 3 3 14 14 15 13 13 16 13 13 17 14 14 17 15 15 16 14 14 22 15 15 23 16 16 24 17 17 25 4 4 18 19 19 25 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 2 22 22 8 11 26 11 26 26 10 12 27 12 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 5 36 37 36 37 37 6 38 39 38 39 39 14 15 40 15 40 40 16 18 18 17 19 19 17 20 20 16 21 21 22 41 41 23 42 42 24 43 43 25 44 44 18 24 24 25 45 45 22 46 46 23 47 47 115.4132 115.0512 115.2309 123.671 118.2687 118.0603 110.4954 113.3465 106.9037 112.0226 108.2778 105.4136 110.1948 113.1612 107.1119 111.7276 108.3851 105.9586 112.9435 108.4206 108.876 109.5546 110.6616 106.1336 112.8403 109.194 108.0662 109.9381 109.8328 106.7709 112.6077 109.4347 107.9028 110.6152 109.8027 106.2436 112.538 108.3335 109.1047 109.7817 109.8875 107.0308 113.5762 106.7925 111.9564 108.8706 108.4758 106.914 113.2667 112.8657 106.7611 108.018 108.7878 106.8865 118.8146 113.6883 106.0727 101.4002 107.9234 108.5536 110.2567 129.2484 120.4891 111.0579 128.1737 120.7634 108.6942 120.8138 130.4919 108.5309 120.6627 130.8047 117.7599 123.1459 119.0929 118.6812 120.179 121.1365 119.1792 120.9721 119.8488 118.5364 121.1777 120.2857 118.638 118.7348 122.6259 120.677 119.8406 119.4824 119.1246 121.9445 118.9309 120.6742 119.802 119.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 2 2 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 10 10 10 12 12 12 27 27 27 9 9 9 12 12 12 27 27 27 9 9 9 10 10 10 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 40 40 3 3 14 14 40 40 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 20 20 14 14 17 17 15 15 16 16 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 4 4 18 18 19 19 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 36 37 5 36 37 6 38 39 6 38 39 14 15 40 14 15 40 18 24 18 24 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 3 36 37 3 36 37 3 36 37 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 3 38 39 3 38 39 3 38 39 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 16 18 16 18 16 18 17 19 17 19 17 19 17 20 17 20 22 41 22 41 16 21 16 21 23 42 23 42 15 21 15 21 24 43 24 43 25 44 25 44 4 24 4 24 25 45 25 45 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 -57.0476 -177.0674 66.2326 164.9644 44.9446 -71.7554 61.2762 -61.8675 -179.0126 -160.8119 76.0445 -41.1007 54.5677 -64.6209 176.1694 -83.4979 157.3135 38.1038 178.7545 -0.8439 -1.1978 179.2038 48.6734 -72.9324 172.0178 -78.007 160.3872 45.3375 166.2886 44.6827 -70.367 -55.1067 -177.6829 66.5362 72.3068 -50.2694 -166.0503 -171.8739 65.5499 -50.2309 87.295 -153.8702 -37.8699 -38.5757 80.2591 -163.7407 -156.1209 -37.2861 78.7141 -56.819 179.7201 64.5252 69.0814 -54.3796 -169.5745 -174.5207 62.0183 -53.1766 50.2408 -71.3286 172.484 -76.4656 161.965 45.7776 167.1532 45.5838 -70.6036 -92.3813 33.3963 149.0736 32.6955 158.4731 -85.8497 150.5412 -83.6812 31.996 6.5886 129.3904 -113.6672 127.5523 -109.6459 7.2965 -115.7617 7.04 123.9824 5.0834 125.8253 -116.7166 127.2424 -112.0158 5.4424 -115.5557 5.1862 122.6443 -127.4512 53.4376 -2.0933 178.7955 111.8837 -67.2275 131.1857 -49.6285 2.4757 -178.3385 -111.0291 68.1566 1.0448 -178.8962 -179.754 0.305 179.5261 -0.0567 0.4938 -179.089 -2.0096 178.4116 178.7353 -0.8435 -178.501 2.1474 0.6147 -178.7369 0.5836 -179.895 -179.483 0.0384 -0.7685 179.2577 179.305 -0.6688 0.4342 -179.7515 -179.0382 0.776 179.5586 -0.8596 -0.8412 178.7407 -0.0039 179.9684 179.3413 -0.6864 0.4166 -179.6836 -179.6093 0.2905 0.1752 179.9387 -179.6407 0.1227 179.9874 0.0846 0.4059 -179.4969 -0.3954 179.8405 179.6322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 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4.660176 7.233666 8.190102 8.081964 8.101076 8.648813 8.548350 5.739199 6.794828 4.632855 3.470803 4.270356 2.188891 2.939910 3.960756 5.395705 1.094846 3.145375 3.429561 5.499643 2.172294 4.551496 7.337343 8.943007 9.001522 7.650548 7.737855 9.060983 8.638318 9.734663 9.655352 8.334166 5.237918 5.412493 6.673435 6.990440 5.225980 5.051924 6.384412 0.000000 7.320973 7.830857 5.733497 6.900126 7.069073 8.263359 8.307011 7.541240 8.952997 8.140609 5.739243 7.057770 4.630484 4.284420 3.465192 2.948669 2.190954 5.403818 3.959278 3.151552 1.095683 5.479689 3.454289 4.551146 2.182065 7.060279 9.072513 9.121933 8.182851 6.853865 8.434341 9.256146 9.937420 9.203397 7.735093 4.892577 5.891633 7.345882 7.193214 5.222484 6.412704 5.054442 2.628307 0.000000 10.347819 9.949100 5.265396 9.485514 6.206417 7.124913 7.710631 5.730690 8.150481 6.246959 5.547133 6.531135 4.810914 5.788432 3.422020 5.359904 3.908443 7.181994 2.180801 6.492748 3.447901 8.037492 1.095717 7.764801 2.178336 6.288218 7.822087 8.300307 8.169201 4.680857 6.406106 8.880135 8.803755 7.026436 5.552453 4.746924 6.417190 7.393989 6.528771 5.113387 7.758073 2.529184 6.549359 4.350640 0.000000 2.415423 3.962448 6.389978 2.676501 7.804836 8.395522 8.197605 8.912265 8.603694 9.168155 6.362416 6.972860 5.458103 3.926078 5.781894 3.440602 4.795182 3.458963 7.127077 2.192917 5.470816 2.166690 7.592071 1.092999 6.876523 8.031926 9.024447 9.153322 7.520850 8.849959 9.867052 8.273368 9.706410 10.234679 9.134241 6.259961 5.663389 6.454250 7.203218 5.930714 4.332862 7.939242 2.532146 5.132809 8.683153 0.000000 9.617743 9.783365 6.272901 9.024511 7.336222 8.581333 8.801453 7.342442 9.438484 8.010113 6.339863 7.669395 5.430920 5.774602 3.910691 4.781911 3.426256 7.114461 3.451730 5.454195 2.176793 7.551789 2.178673 6.856819 1.095588 7.259773 9.372250 9.470511 8.970387 6.395833 8.091397 9.995767 10.262816 8.938224 7.446153 5.370863 6.882355 8.276240 7.739404 5.903133 7.963336 4.362044 5.110238 2.510786 2.498290 7.560854 0.000000 0.2582420 0.1859860 0.1183326 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= 284 284 284 284 284 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 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= 18915 NPrTT= 96732 LenC2= 16540 LenP2D= 52243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 284 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1071.35580210983 -1071.45132382458 -0.095521714753 -1069.28614803012 2.165175794463 -1071.63790774217 -2.351759712049 -1070.43614991261 1.201757829554 -1071.77717083420 -1.341020921584 -1071.75876477759 0.018406056605 -1071.80841907318 -0.049654295590 -1071.87155770756 -0.063138634372 -1071.87187421099 -0.000316503438 -1071.87214672200 -0.000272511008 -1071.87216852840 -0.000021806403 -1071.87239164770 -0.000223119297 -1071.87240633425 -0.000014686554 -1071.87238052754 0.000025806719 -1071.87240796081 -0.000027433277 -1071.87240983537 -0.000001874554 -1071.87240986609 -0.000000030724 -1071.87240986728 -0.000000001187 -1071.87240986745 -0.000000000175 -1071.87240986754 -0.000000000090 -1071.87240986751 0.000000000028 -1071.87240987 22 1.067570260192e+03 -6.881753688986e+03 2.548868447641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. -1.65491505e+00 1.35304529e+00 1.54834601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.087937023 0.016037973 0.037002490 -0.032260334 -0.081518923 -0.040877503 0.009163851 -0.008485384 -0.001779141 -0.045022600 0.054144916 0.003675828 0.000967670 0.002554931 0.011579621 0.003297349 -0.008906510 -0.008692469 -0.001635183 -0.002247111 0.012658325 -0.005660033 0.009087297 0.005612122 0.000050295 -0.011706841 -0.005060865 -0.003669101 0.000222294 -0.011406528 -0.006271457 0.009931282 -0.002201996 -0.007110447 0.006034133 -0.004876636 -0.007058023 0.006806359 -0.005011084 -0.007498461 0.012437651 -0.000422961 0.014910881 -0.004956578 -0.001142994 -0.014960344 -0.001618091 -0.005610064 -0.000245177 -0.014649788 -0.005998663 0.007605265 -0.015538953 -0.003625088 -0.008660047 -0.001908482 -0.003688587 0.007978035 0.003166678 0.003918683 0.002623253 0.010016225 0.004719275 -0.008871369 0.003152287 -0.001414107 -0.013341338 0.001048437 -0.003590494 0.013323506 0.003843548 0.006227361 0.006096676 0.010687990 0.005911137 0.002563552 -0.002102638 -0.005647905 0.001536127 0.003571632 0.005229471 -0.000733079 0.000738877 0.000779713 0.000189329 0.001846260 0.001596434 0.000286850 -0.000282857 0.001491958 0.000012718 -0.000555813 0.002389059 0.000517288 -0.000346759 -0.002330935 -0.000511886 -0.000190275 -0.001227268 0.000478444 -0.002304083 -0.000860297 0.000455304 -0.001294697 -0.000514457 0.001513378 -0.003779509 -0.003375851 0.001990910 -0.001936076 0.000401236 -0.001699143 -0.002444196 0.001108027 0.000973622 0.001876284 0.003418643 -0.001796568 -0.002549823 0.008291258 0.004630644 0.002872676 0.000607170 -0.002500387 -0.001879765 -0.001608556 0.001918159 0.003215244 0.001756031 0.003796686 0.003239782 0.002613950 -0.003241503 0.002494454 -0.000145256 -0.001095143 -0.001964188 -0.001160189 -0.000975195 0.004140131 0.001282105 0.087937023 0.014049942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.89227419231 -1071.89228940100 -0.000015208685 -1071.89228938527 0.000000015728 -1071.89228941402 -0.000000028746 -1071.89228941523 -0.000000001214 -1071.89228941971 -0.000000004482 -1071.89228942035 -0.000000000640 -1071.89228942044 -0.000000000089 -1071.89228942039 0.000000000055 -1071.89228942 9 1.066541086050e+03 -6.822468428120e+03 2.519914197541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792406 -18.792396 -14.203501 -13.997656 -9.972009 -9.954497 -9.941057 -9.936496 -9.934197 -9.932892 -9.932849 -9.930381 -9.925746 -9.924731 -9.923305 -9.922948 -9.921902 -9.919410 -9.916086 -9.900155 -9.899561 -9.887766 -9.887514 -9.886561 -9.886269 -1.100693 -0.945037 -0.857797 -0.823474 -0.797791 -0.758148 -0.746147 -0.718831 -0.702550 -0.694920 -0.694018 -0.660482 -0.644843 -0.632897 -0.608364 -0.595304 -0.571765 -0.547901 -0.545755 -0.538438 -0.527212 -0.497183 -0.483975 -0.477128 -0.465433 -0.461309 -0.459890 -0.449491 -0.432232 -0.430079 -0.423925 -0.415152 -0.410198 -0.407834 -0.404602 -0.401762 -0.393894 -0.384898 -0.376094 -0.361592 -0.356128 -0.352485 -0.349941 -0.347660 -0.335357 -0.330829 -0.322891 -0.320157 -0.314667 -0.313213 -0.299400 -0.293245 -0.282539 -0.278094 -0.262586 -0.259116 -0.257139 -0.251694 -0.250490 -0.248590 -0.238831 -0.231121 -0.220091 -0.170251 -0.133467 -0.073285 -0.069472 -0.047615 -0.014154 0.052792 0.055874 0.064916 0.076583 0.089555 0.093743 0.096734 0.100523 0.102107 0.105290 0.109088 0.115603 0.115956 0.117795 0.120452 0.126106 0.130338 0.134584 0.139139 0.147265 0.151030 0.155937 0.161804 0.162241 0.171746 0.174939 0.179693 0.182006 0.183160 0.193591 0.195193 0.202521 0.205222 0.212863 0.213465 0.217742 0.224420 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.247638 0.297230 0.264708 0.252065 0.243910 0.231759 0.286572 0.231219 0.00000 -2.02232532e+00 1.43223013e+00 9.92862152e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1402 3.6404 0.2524 6.3038 -168.9463 -139.3649 -145.4002 16.6533 2.6193 3.4788 -17.7092 11.8723 5.8369 16.6533 2.6193 3.4788 -168.5135 91.0792 -17.8427 -41.0363 98.1404 0.7075 2.5044 -6.3614 18.9158 7.6218 -7365.3830 -4648.3368 -733.0441 132.7635 15.6960 -207.3042 121.5706 14.2324 19.8484 -1910.3000 -1182.9250 -974.2308 4.7274 52.0732 -73.0039 0 -1071.8922894 3.417E-9 8.198E-6 -13.166349,8.8267322,4.3396167,12.3812987,1.9473805,2.5864199 C01 [X(C21H22N2O2)] -2.0223253 1.4322301 0.0992862 @ -0.000013336 0.000004952 0.000003763 0.000002213 0.000014518 0.000004806 0.000012907 0.000006106 0.000001958 0.000012514 -0.000005788 0.000004748 -0.000003671 -0.000007975 0.000006731 -0.000005561 -0.000005862 -0.000021515 0.000006670 -0.000005392 -0.000008657 -0.000000870 -0.000003225 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-0.000003029 -0.000000206 -0.000008580 -0.000004756 -0.000001868 -0.000000917 -0.000001412 0.000000400 0.000000662 -0.000001564 0.000002954 -0.000002196 0.000003400 0.000007975 -0.000002335 0.000008121 0.000015114 -0.000001575 -0.000000073 0.000002479 0.000000572 -0.000002396 0.000003418 0.000003460 0.000000814 -0.000000237 0.000013652 -0.000004716 0.000000018 0.000013714 -0.000004628 -0.000004488 0.000005906 -0.000001203 0.000007626 0.000013238 -0.000002671 -0.000002006 0.000013262 312.23689999999976 AuxInfo=1/0/N:25,23,21,19,7,9,8,10,24,20,18,11,12,5,6,22,17,16,15,14,13,3,4,1,2/E:(5,6,7,8)(12,13)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47O1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s5;s5;s6s7;s6s8;s3s5;s3s6;s3;s13;s13;s14;s15s16;s14;s15;s16;s17;s4s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000259265 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:25,23,21,19,7,9,8,10,24,20,18,11,12,5,6,22,17,16,15,14,13,3,4,1,2/E:(5,6,7,8)(12,13)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47O1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s5;s5;s6s7;s6s8;s3s5;s3s6;s3;s13;s13;s14;s15s16;s14;s15;s16;s17;s4s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15164.inp" -scrdir="/scratch/" chk=000259265-Freq.chk nprocshared=4 mem=3GB #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 000259265 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000492 0.000105 0.073859 0.025049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.336811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2164.1208295497 294 688 294 89 89 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 0 312.23689999999976 AuxInfo=1/0/N:25,23,21,19,7,9,8,10,24,20,18,11,12,5,6,22,17,16,15,14,13,3,4,1,2/E:(5,6,7,8)(12,13)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47O1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s5;s5;s6s7;s6s8;s3s5;s3s6;s3;s13;s13;s14;s15s16;s14;s15;s16;s17;s4s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281723 0.000000 6.898337 5.627005 0.000000 1.293740 1.294433 5.706286 0.000000 8.207792 6.947479 2.540494 7.104999 0.000000 8.307160 6.502069 2.538214 7.038172 2.766534 0.000000 8.152808 6.641355 3.366296 7.039631 1.553822 2.587628 0.000000 9.397049 8.030597 2.883169 8.233379 1.551563 2.593068 2.551459 0.000000 8.301450 6.476095 3.408950 7.093976 2.595748 1.550128 1.560026 2.955796 0.000000 9.414406 7.791764 2.831430 8.168962 2.597983 1.551134 3.018175 1.566814 2.543426 0.000000 6.945197 5.863683 1.479115 5.852120 1.556962 3.073936 2.599219 2.577427 3.313077 3.229333 0.000000 6.991645 5.308755 1.478481 5.716691 3.038760 1.560207 3.208336 3.265283 2.596083 2.575282 2.500126 0.000000 6.268406 5.317668 1.477974 5.152831 3.867786 3.858253 4.752661 4.211741 4.800354 4.147351 2.494693 2.496644 0.000000 4.793648 4.167901 2.605238 3.762617 4.636314 4.849144 5.307753 5.369539 5.483740 5.423386 3.106996 3.371316 1.548249 0.000000 7.094067 6.531187 2.521873 6.132908 4.386482 4.957591 5.603455 4.560026 5.904109 4.816362 3.091484 3.827874 1.534123 2.385283 0.000000 5.004755 5.011131 3.631878 4.265449 5.402838 6.073681 6.283765 6.135239 6.684339 6.425931 3.855025 4.668222 2.445358 1.431199 2.353103 0.000000 6.477660 6.382635 3.597254 5.718120 5.277296 6.128222 6.444615 5.719600 6.904183 6.120946 3.852539 4.881039 2.440357 2.360471 1.425046 1.473610 0.000000 3.655362 2.769080 3.328691 2.491416 5.141293 5.053532 5.423328 6.053067 5.460243 5.969334 3.739574 3.583213 2.664735 1.400210 3.767126 2.458141 3.688564 0.000000 8.497209 7.874240 3.175932 7.526650 4.631503 5.259316 6.014391 4.382534 6.317558 4.701512 3.700517 4.449201 2.642846 3.768179 1.403457 3.687048 2.458947 5.127334 0.000000 4.181888 4.813454 4.899262 3.780504 6.479386 7.241306 7.225020 7.378033 7.693447 7.717618 4.952538 5.814566 3.788897 2.474022 3.738932 1.413945 2.622347 2.865942 5.019373 0.000000 7.452726 7.635829 4.838136 6.849433 6.239436 7.339902 7.534000 6.580644 8.114796 7.134024 4.945680 6.191494 3.778809 3.746635 2.466037 2.624827 1.413051 5.021410 2.863610 3.315151 0.000000 2.381433 2.379438 4.656469 1.478423 6.240316 6.399731 6.472868 7.291177 6.646756 7.329156 4.835099 4.972397 3.907156 2.412889 4.727630 2.787058 4.241749 1.418281 6.129817 2.434944 5.378692 0.000000 9.258402 8.916657 4.520091 8.414025 5.690739 6.622945 7.159919 5.444807 7.614055 5.949665 4.814048 5.847858 3.897785 4.749436 2.426704 4.265668 2.812804 6.148633 1.417577 5.403387 2.461609 6.958795 0.000000 2.773499 3.652460 5.319194 2.490155 6.847546 7.381777 7.307202 7.890788 7.676088 8.114056 5.368203 5.940937 4.365242 2.833986 4.741549 2.434419 3.856826 2.485810 6.109034 1.408825 4.704345 1.415342 6.669300 0.000000 8.800117 8.812114 5.199450 8.121113 6.408537 7.540316 7.841493 6.450524 8.416580 7.048065 5.340774 6.586370 4.336100 4.740102 2.815210 3.855883 2.429789 6.104116 2.465008 4.706433 1.413704 6.642806 1.419143 6.077892 0.000000 8.590769 7.545811 3.406866 7.585213 1.109970 3.861238 2.156237 2.172469 3.511393 3.535313 2.138882 4.101332 4.557277 5.185807 4.808084 5.722383 5.521218 5.745070 4.975736 6.699236 6.305849 6.692953 5.820432 7.137170 6.430032 0.000000 8.753482 6.794796 3.392127 7.466402 3.863540 1.109797 3.517469 3.526160 2.155671 2.173376 4.134072 2.148960 4.527400 5.509710 5.698785 6.806097 6.901075 5.593788 5.971968 7.960495 8.138046 6.947586 7.359507 8.022399 8.324897 4.947110 0.000000 9.100410 7.617791 4.371505 8.029333 2.174390 3.367545 1.107346 2.882263 2.194605 3.516212 3.511515 4.236778 5.777114 6.365430 6.507873 7.269640 7.351750 6.501275 6.782426 8.191913 8.352163 7.501471 7.846333 8.294914 8.565534 2.366895 4.187157 0.000000 7.350776 5.930092 3.648932 6.309435 2.180354 3.300868 1.107363 3.500704 2.208855 3.986275 2.726148 3.534837 4.855160 5.078791 5.771258 6.023898 6.402360 4.990983 6.395400 6.785448 7.522221 5.867951 7.507539 6.713896 8.009770 2.544092 4.186555 1.770297 0.000000 9.604695 8.418654 2.950209 8.475953 2.181616 3.373621 3.506597 1.106159 3.977818 2.204657 2.737210 3.708392 4.007251 5.264853 3.990585 5.824669 5.164986 6.171433 3.550897 7.118802 5.859154 7.384298 4.483618 7.815177 5.557712 2.532483 4.266972 3.868749 4.332343 0.000000 10.310001 8.921287 3.974902 9.163482 2.168286 3.296253 2.820813 1.108061 3.323839 2.204713 3.505675 4.240410 5.313245 6.431434 5.594753 7.161146 6.716832 7.070975 5.308690 8.368760 7.490899 8.273925 6.246424 8.871054 7.272455 2.415056 4.109189 2.708066 3.841960 1.777279 0.000000 7.682586 5.734027 3.818551 6.492535 3.396179 2.184197 2.208089 3.988362 1.107135 3.503017 3.795632 2.795548 5.045067 5.471434 6.317085 6.754219 7.197522 5.166340 6.923141 7.628747 8.488301 6.258347 8.250447 7.411090 8.945909 4.269654 2.493224 2.876509 2.344025 4.958823 4.413220 0.000000 9.342679 7.456756 4.367065 8.140560 3.284356 2.164517 2.197974 3.306013 1.107562 2.792139 4.271081 3.523276 5.787582 6.562264 6.827145 7.754421 7.896415 6.553174 7.094745 8.789572 9.065624 7.742098 8.369266 8.783208 9.265117 4.076524 2.410708 2.309698 2.962544 4.390208 3.348589 1.771565 0.000000 10.377536 8.654270 3.930171 9.121761 3.368745 2.171278 3.504200 2.203905 2.858463 1.107864 4.252446 3.498809 5.237019 6.511407 5.884436 7.533096 7.208226 6.994703 5.658120 8.821190 8.183501 8.356072 6.847557 9.187981 8.013942 4.191083 2.392846 3.721261 4.557496 2.891089 2.319614 3.839816 2.658354 0.000000 9.533286 7.985163 2.783368 8.286558 3.307518 2.179597 3.983606 2.203519 3.494890 1.105505 3.548723 2.698660 3.813514 5.250792 4.338390 6.182924 5.729095 5.951760 4.058797 7.543225 6.684422 7.342741 5.310478 8.051967 6.494874 4.208497 2.567250 4.566418 4.866708 2.322183 2.951801 4.334565 3.816341 1.779586 0.000000 7.214180 6.445515 2.087590 6.223232 2.182458 4.035990 3.495419 2.981431 4.356957 3.889436 1.106576 3.413548 2.604984 3.178609 2.611187 3.509243 3.214306 4.094375 3.105695 4.616609 4.103328 5.043294 4.000509 5.284659 4.425537 2.311294 5.086710 4.252506 3.604349 2.743396 3.847728 4.893446 5.252216 4.909062 4.031826 0.000000 6.065071 5.035997 2.162726 5.016774 2.186383 3.567613 2.675533 3.513213 3.471714 4.082640 1.118919 2.855531 2.892524 2.937758 3.665504 3.720986 4.106259 3.214618 4.537189 4.569316 5.257603 4.135594 5.589029 4.744108 5.894678 2.587604 4.569161 3.624274 2.333310 3.811054 4.332630 3.658746 4.507669 5.054850 4.499929 1.788000 0.000000 6.163626 4.338689 2.173927 4.883160 3.457840 2.183693 3.254088 4.054460 2.638643 3.495491 2.836061 1.119641 2.942140 3.298061 4.405326 4.686065 5.218619 3.067238 5.256910 5.628100 6.595249 4.360667 6.618116 5.494421 7.187060 4.448747 2.629366 4.323326 3.252790 4.603810 4.954512 2.393509 3.651555 4.327028 3.778650 3.828213 2.739308 0.000000 7.220605 5.517943 2.087516 5.941609 4.038744 2.185113 4.274388 3.995916 3.475561 3.027135 3.414939 1.107781 2.582687 3.551498 3.904225 4.844823 5.007907 3.791353 4.464294 6.016624 6.305886 5.197180 5.875056 6.164563 6.658235 5.097315 2.297419 5.264752 4.630909 4.285181 4.979888 3.603370 4.260634 3.854082 2.787258 4.172905 3.819176 1.789229 0.000000 6.574920 5.474198 2.080759 5.428819 4.613958 3.936778 5.368627 4.715058 5.105451 4.290506 3.407363 2.553064 1.111531 2.166054 2.161994 3.109989 3.105473 3.018910 3.008941 4.376892 4.366393 4.294265 4.286031 4.858514 4.828738 5.427317 4.352505 6.404052 5.554798 4.535816 5.818558 5.293102 6.025225 5.303613 3.768098 3.638492 3.826432 3.065401 2.148556 0.000000 3.965634 2.413395 3.293018 2.680069 5.033568 4.477932 5.048868 5.901168 4.832780 5.607194 3.831052 3.081010 2.990577 2.196903 4.354814 3.468619 4.557052 1.092340 5.616935 3.957232 5.940236 2.170552 6.781167 3.458999 6.915256 5.775050 4.880459 6.135264 4.638267 6.188447 6.886230 4.393660 5.889000 6.551598 5.672625 4.447319 3.304242 2.335820 3.269175 3.143222 0.000000 9.099171 8.224029 3.042521 8.037557 4.354978 4.676576 5.697851 3.770772 5.846163 3.917107 3.715290 4.118465 2.914036 4.306225 2.171341 4.522575 3.451419 5.564300 1.095253 5.908693 3.958780 6.718060 2.194252 6.884303 3.462639 4.816778 5.312391 6.407610 6.249258 2.924839 4.659205 6.548336 6.506045 4.784201 3.157688 3.336649 4.700335 5.079866 4.078254 3.089778 5.862744 0.000000 4.837425 5.781685 5.770207 4.660176 7.233667 8.190102 8.081964 8.101076 8.648813 8.548351 5.739199 6.794829 4.632855 3.470803 4.270356 2.188892 2.939910 3.960756 5.395705 1.094846 3.145375 3.429561 5.499644 2.172294 4.551497 7.337344 8.943007 9.001522 7.650548 7.737856 9.060984 8.638318 9.734664 9.655353 8.334167 5.237918 5.412493 6.673435 6.990439 5.225981 5.051924 6.384412 0.000000 7.320973 7.830857 5.733497 6.900126 7.069073 8.263359 8.307011 7.541240 8.952996 8.140608 5.739242 7.057770 4.630484 4.284420 3.465192 2.948669 2.190954 5.403818 3.959278 3.151552 1.095683 5.479689 3.454289 4.551147 2.182065 7.060279 9.072513 9.121933 8.182852 6.853865 8.434341 9.256145 9.937420 9.203397 7.735093 4.892577 5.891633 7.345882 7.193214 5.222485 6.412704 5.054441 2.628308 0.000000 10.347820 9.949100 5.265396 9.485514 6.206418 7.124913 7.710631 5.730689 8.150480 6.246959 5.547133 6.531135 4.810913 5.788432 3.422019 5.359904 3.908443 7.181994 2.180801 6.492748 3.447901 8.037493 1.095717 7.764801 2.178336 6.288217 7.822087 8.300306 8.169201 4.680857 6.406105 8.880135 8.803755 7.026436 5.552453 4.746923 6.417190 7.393988 6.528771 5.113387 7.758073 2.529184 6.549360 4.350640 0.000000 2.415424 3.962448 6.389978 2.676501 7.804837 8.395521 8.197605 8.912265 8.603694 9.168155 6.362416 6.972860 5.458103 3.926078 5.781894 3.440601 4.795182 3.458963 7.127077 2.192917 5.470815 2.166690 7.592071 1.092998 6.876523 8.031927 9.024446 9.153322 7.520851 8.849959 9.867052 8.273368 9.706410 10.234680 9.134240 6.259960 5.663389 6.454250 7.203217 5.930714 4.332861 7.939242 2.532146 5.132809 8.683152 0.000000 9.617743 9.783366 6.272902 9.024511 7.336223 8.581333 8.801453 7.342442 9.438484 8.010113 6.339863 7.669395 5.430920 5.774603 3.910691 4.781911 3.426256 7.114461 3.451730 5.454195 2.176793 7.551789 2.178674 6.856820 1.095588 7.259773 9.372250 9.470511 8.970387 6.395834 8.091397 9.995767 10.262817 8.938225 7.446153 5.370863 6.882355 8.276241 7.739404 5.903133 7.963336 4.362045 5.110238 2.510786 2.498290 7.560854 0.000000 C21H22N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:25,23,21,19,7,9,8,10,24,20,18,11,12,5,6,22,17,16,15,14,13,3,4,1,2/E:(5,6,7,8)(12,13)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47O1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s5;s5;s6s7;s6s8;s3s5;s3s6;s3;s13;s13;s14;s15s16;s14;s15;s16;s17;s4s18;s19;s20s22;s21s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582420 0.1859860 0.1183326 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= 18915 NPrTT= 96732 LenC2= 16540 LenP2D= 52243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1071.37223545434 -1071.48057318618 -0.108337731839 -1069.42061448838 2.059958697791 -1071.64293238755 -2.222317899165 -1070.52521190859 1.117720478956 -1071.73674996322 -1.211538054629 -1071.38522885919 0.351521104029 -1071.84572563536 -0.460496776162 -1071.88627620922 -0.040550573863 -1071.89150200659 -0.005225797367 -1071.89224923766 -0.000747231079 -1071.89235750376 -0.000108266099 -1071.89239233173 -0.000034827970 -1071.89239842413 -0.000006092393 -1071.89226583888 0.000132585251 -1071.89227528708 -0.000009448207 -1071.89227061322 0.000004673865 -1071.89228121268 -0.000010599459 -1071.89228169721 -0.000000484535 -1071.89228171254 -0.000000015331 -1071.89228172006 -0.000000007518 -1071.89228172043 -0.000000000366 -1071.89228172048 -0.000000000053 -1071.89228172047 0.000000000010 -1071.89228172 24 1.066541132646e+03 -6.822468484857e+03 2.519914240940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 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= 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= 402652416 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= 770000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 8.49D+02 1.65D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 6.26D+02 8.61D+00. 141 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.64D+00 9.75D-02. 141 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.47D-03 3.95D-03. 88 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.23D-07 5.00D-05. 12 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.63D-11 8.95D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.29D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 666 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.963 -46.687 321.802 26.078 17.318 153.804 606.918 -117.851 668.553 97.224 66.136 287.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10866.300S 2018-02-21T08:18:16.000+01:00 -18.79241 -18.79240 -14.20350 -13.99767 -9.97200 -9.95450 -9.94105 -9.93648 -9.93419 -9.93288 -9.93284 -9.93037 -9.92573 -9.92473 -9.92331 -9.92295 -9.92190 -9.91940 -9.91611 -9.90015 -9.89958 -9.88777 -9.88752 -9.88655 -9.88626 -1.10069 -0.94504 -0.85780 -0.82347 -0.79779 -0.75815 -0.74615 -0.71883 -0.70255 -0.69492 -0.69402 -0.66048 -0.64484 -0.63289 -0.60837 -0.59530 -0.57177 -0.54790 -0.54576 -0.53843 -0.52721 -0.49718 -0.48398 -0.47713 -0.46544 -0.46131 -0.45989 -0.44950 -0.43223 -0.43008 -0.42392 -0.41515 -0.41020 -0.40784 -0.40460 -0.40176 -0.39389 -0.38489 -0.37609 -0.36159 -0.35612 -0.35248 -0.34994 -0.34766 -0.33536 -0.33083 -0.32289 -0.32016 -0.31467 -0.31321 -0.29940 -0.29325 -0.28254 -0.27809 -0.26259 -0.25912 -0.25714 -0.25169 -0.25049 -0.24859 -0.23883 -0.23112 -0.22009 -0.17026 -0.13347 -0.07328 -0.06947 -0.04761 -0.01415 0.05279 0.05587 0.06491 0.07657 0.08954 0.09374 0.09674 0.10051 0.10210 0.10528 0.10909 0.11560 0.11593 0.11780 0.12045 0.12610 0.13034 0.13457 0.13914 0.14729 0.15104 0.15594 0.16182 0.16224 0.17176 0.17494 0.17969 0.18201 0.18316 0.19360 0.19519 0.20253 0.20521 0.21286 0.21346 0.21774 0.22445 0.22890 0.23608 0.23686 0.24128 0.24513 0.25654 0.26033 0.26454 0.27194 0.27405 0.28195 0.28937 0.29257 0.30067 0.30342 0.30498 0.31029 0.31208 0.31696 0.32041 0.32878 0.33000 0.33224 0.33878 0.33959 0.34577 0.35108 0.35383 0.35887 0.36420 0.37080 0.37877 0.38066 0.38634 0.38790 0.39236 0.39944 0.40285 0.40595 0.41472 0.41762 0.42081 0.43107 0.43512 0.44217 0.44298 0.45353 0.46209 0.46631 0.48106 0.48237 0.48439 0.49291 0.49757 0.50317 0.50677 0.51054 0.52296 0.53012 0.53504 0.54676 0.56051 0.56757 0.57578 0.57875 0.58532 0.59178 0.59327 0.60624 0.62130 0.62620 0.63558 0.64184 0.66719 0.67531 0.68369 0.69863 0.70169 0.71238 0.73562 0.74670 0.76434 0.77225 0.78614 0.82802 0.83900 0.84699 0.87708 0.88792 0.89318 0.90242 0.91342 0.91825 0.93295 0.94121 0.94847 0.95945 0.97322 0.97622 0.99436 1.00450 1.01843 1.02340 1.03556 1.05025 1.05526 1.06377 1.06867 1.07672 1.09445 1.10490 1.12381 1.13778 1.15630 1.17378 1.18100 1.18878 1.21097 1.21643 1.22270 1.22690 1.24578 1.25663 1.26485 1.26759 1.29666 1.34401 1.36836 1.39179 1.41401 1.43784 1.47656 1.48712 1.51640 1.55106 1.57042 1.67905 1.76496 22.27258 22.43168 22.46838 22.51953 22.56468 22.57581 22.58571 22.59414 22.62018 22.63102 22.65556 22.66778 22.67477 22.68422 22.68769 22.71462 22.72117 22.72869 22.74137 22.78387 22.80486 31.35458 31.54837 41.45636 41.56650 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.214980 -0.216214 -0.079347 0.015675 -0.088756 -0.089694 -0.466320 -0.417151 -0.474914 -0.424590 -0.382994 -0.382319 -0.381456 0.308458 0.284367 0.191797 0.152739 -0.578262 -0.431098 -0.372222 -0.391682 0.404068 -0.233866 -0.406450 -0.231917 0.201281 0.204826 0.207212 0.213283 0.203357 0.198895 0.214140 0.209214 0.200029 0.206421 0.222337 0.187573 0.180053 0.203284 0.247704 0.297277 0.264649 0.252088 0.243902 0.231812 0.286617 0.231177 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 O O N N C C C C C C C C C C C C C C C C C C C C C -0.214980 -0.216214 -0.079347 0.015675 0.112525 0.115131 -0.045826 -0.014899 -0.051561 -0.018139 0.026915 0.001018 -0.133752 0.308458 0.284367 0.191797 0.152739 -0.280985 -0.166449 -0.120134 -0.147780 0.404068 -0.002054 -0.119834 -0.000741 0.00000 -1.62090975e+00 1.87417535e+00 9.37064300e-02 3.04962513e+02 -4.66867812e+01 3.21802055e+02 2.60777043e+01 1.73177578e+01 1.53803892e+02 -19.5067 -7.5945 -0.0004 0.0001 0.0007 6.4533 9.2926 29.9159 34.7265 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 -16.6655 29.6844 34.6511 46.6074 61.5325 64.7996 102.4565 134.6282 144.2724 184.0441 203.2826 206.8585 217.6022 260.5115 283.9968 308.7622 310.6567 324.9669 362.7064 377.8191 405.5295 419.7888 446.4764 458.3850 480.3461 497.1251 514.1639 536.0302 550.7609 555.4638 608.4050 638.8493 662.8108 673.9859 704.9584 727.3404 738.4567 746.0957 752.3304 762.9146 769.4769 782.3399 796.8797 825.7130 837.2115 856.3896 858.2169 868.8218 887.2648 888.4522 894.6797 921.4925 944.0037 958.3819 964.1161 971.1215 973.4222 989.5077 994.1099 995.8269 1006.5434 1024.2025 1062.8357 1079.0930 1083.4313 1095.6110 1100.0721 1113.3632 1120.8784 1135.4061 1155.5588 1162.3990 1163.9461 1170.6572 1176.1383 1194.3836 1206.1648 1207.8884 1215.6751 1232.4818 1238.4295 1242.1852 1256.6943 1274.4640 1294.6134 1301.9198 1309.7652 1313.6510 1319.8806 1322.8115 1333.0689 1346.2918 1354.6718 1355.0260 1363.1491 1367.2802 1379.1911 1386.6093 1402.4441 1428.2981 1442.5250 1453.1601 1460.9127 1462.8945 1468.1309 1472.5083 1475.7891 1481.8114 1489.0540 1587.4162 1592.2596 1610.1208 1618.2055 2850.4204 2863.2415 2953.7018 2961.1780 2966.8203 2971.1322 2982.4122 2987.9307 2996.7807 3005.8962 3014.5347 3018.4614 3024.0905 3043.4636 3053.7180 3127.2024 3136.3098 3145.5792 3148.7411 3164.2759 3183.4401 3184.9660 1.8857 4.4187 4.7428 4.7268 6.9869 5.5918 4.6970 4.1903 4.8628 4.2004 2.4328 4.9625 2.7904 4.2600 2.6274 5.3239 4.2425 3.7114 2.7082 2.0733 3.1230 3.0122 3.2469 4.7254 7.4702 6.8486 3.5212 5.5382 5.6470 3.6303 5.5012 7.3978 5.6970 4.8157 4.8233 5.1627 4.6690 2.7432 1.8127 1.6307 2.8588 2.3149 2.5511 2.0718 3.4852 1.6917 2.4285 2.4668 2.3333 1.8969 3.2287 2.1047 1.5826 1.4787 2.2061 2.2876 2.1583 1.3681 1.4101 5.0953 2.2448 2.0911 1.9921 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