Gaussian 09 GINC-KIMIK2133 CBGUSER 000038257 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25756.inp" -scrdir="/scratch/" chk=000038257.chk nprocshared=8 mem=31GB #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 000038257 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 14 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 12 31 6 7 8 16 6 9 10 17 7 9 11 18 8 10 11 19 20 21 22 23 24 25 26 27 28 29 30 13 32 33 14 34 35 15 36 37 38 39 40 1.4638 1.4541 1.0195 1.5479 1.542 1.5429 1.0926 1.5479 1.5421 1.5428 1.0968 1.5389 1.5389 1.5381 1.0957 1.5386 1.5388 1.5385 1.0957 1.0996 1.0972 1.097 1.0964 1.0973 1.097 1.0969 1.0964 1.0972 1.0969 1.0969 1.5277 1.0966 1.0924 1.5292 1.0975 1.0975 1.5204 1.0962 1.0962 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 12 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 1 1 1 2 2 3 2 2 2 4 4 21 2 2 2 5 5 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 5 5 29 1 1 1 13 13 32 12 12 12 14 14 34 13 13 13 15 15 36 14 14 14 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 31 31 7 8 16 8 16 16 9 10 17 10 17 17 9 11 18 11 18 18 10 11 19 11 19 19 2 3 20 3 20 20 4 21 22 21 22 22 5 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 110.6814 109.7068 109.9406 108.5263 110.6878 113.0207 108.5471 106.0972 109.763 108.5254 110.6821 110.3131 108.5594 109.1049 109.6125 109.318 109.121 109.7692 109.119 109.7566 109.7389 109.4441 109.1027 109.756 109.0976 109.7477 109.6752 112.4695 111.885 107.2998 109.1184 108.551 107.3207 110.1765 109.9778 110.0335 109.843 109.9719 106.7799 110.1225 110.4674 109.7804 110.0871 109.7572 106.5627 110.1679 109.9253 110.0137 109.9314 109.9665 106.7783 110.1194 110.4279 109.7974 109.9947 109.8482 106.5918 109.9925 109.9919 109.991 109.9808 109.9792 106.8564 110.3194 110.642 112.1846 109.578 105.6962 108.2717 111.1778 109.9033 109.7384 109.4212 109.4181 107.0908 111.5035 109.8735 109.9127 109.0583 109.1586 107.2312 110.2535 111.0132 110.993 108.0739 108.0834 108.3177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 31 31 31 6 6 6 31 31 31 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 9 9 9 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 9 9 9 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 9 9 9 18 18 18 10 10 10 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 8 10 10 10 19 19 19 1 1 1 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 6 6 12 12 12 12 12 12 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 2 3 20 2 3 20 13 32 33 13 32 33 1 3 20 1 3 20 1 3 20 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 1 2 20 1 2 20 1 2 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 59.5707 -177.1932 -59.7315 -178.9338 -55.6977 61.764 -178.5981 59.9801 -61.0462 60.0444 -61.3774 177.5963 -173.7642 61.466 -55.1941 67.2144 -57.5554 -174.2155 -56.37 178.8602 62.2001 -60.4373 178.3394 60.9833 59.9224 -61.3009 -178.657 177.8289 56.6056 -60.7505 59.0397 -62.775 179.9939 -59.9691 178.2162 60.9851 -175.5197 62.6657 -54.5655 173.4179 -61.4712 55.9687 -67.5496 57.5613 175.0013 53.9381 179.049 -63.511 60.4412 -178.2649 -60.954 -59.9183 61.3756 178.6865 -179.325 -58.0312 59.2798 -59.0483 62.6221 179.8755 59.9636 -178.3659 -61.1125 179.0518 -59.2778 57.9756 59.2579 -179.4384 -62.1993 -60.0084 61.2953 178.5343 179.6968 -58.9995 58.2395 -59.2585 179.4513 62.1647 60.0091 -61.2811 -178.5677 -179.7051 59.0047 -58.2818 59.686 -179.029 -61.5964 -59.7039 61.5812 179.0137 179.9994 -58.7155 58.717 -59.2057 62.8345 179.8263 60.0988 -177.8611 -60.8693 -179.704 -57.6638 59.328 59.2131 -62.7146 -179.7412 -60.0945 177.9779 60.9513 179.7164 57.7887 -59.2378 -59.754 178.9543 61.5355 59.7653 -61.5264 -178.9452 179.9991 58.7073 -58.7115 179.1347 57.8346 -59.6801 -58.8136 179.8864 62.3716 57.6477 -63.6523 178.833 178.5535 57.5162 -60.256 -59.8647 179.098 61.3257 57.1807 -63.8566 178.3712 179.9376 -60.3275 60.2039 -58.5507 61.1842 -178.2844 58.309 178.0439 -61.4247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9132 LenP2D= 30324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.31D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00298 0.00383 0.00398 0.00494 0.00944 0.00958 0.00978 0.01093 0.01099 0.01214 0.02183 0.02649 0.02687 0.03531 0.03575 0.03809 0.03891 0.03922 0.04343 0.04475 0.04571 0.04614 0.04628 0.04654 0.04675 0.04710 0.04777 0.04839 0.04857 0.04880 0.05034 0.05195 0.05244 0.05550 0.05592 0.05635 0.05646 0.06084 0.06113 0.06407 0.07140 0.07255 0.07484 0.07699 0.07741 0.07767 0.07786 0.07826 0.07953 0.08395 0.08419 0.08473 0.08506 0.08645 0.09028 0.09080 0.09098 0.11580 0.12242 0.12254 0.12448 0.12818 0.14586 0.15971 0.16013 0.16058 0.16182 0.21840 0.21924 0.22416 0.24307 0.25149 0.25311 0.25503 0.25686 0.25880 0.26187 0.26328 0.27129 0.27928 0.28435 0.28643 0.28799 0.29565 0.29907 0.31026 0.33638 0.33689 0.33916 0.33964 0.33993 0.34004 0.34009 0.34015 0.34022 0.34025 0.34032 0.34047 0.34053 0.34085 0.34102 0.34113 0.34154 0.34168 0.34236 0.34281 0.34310 0.34348 0.34528 0.34654 0.37204 0.40368 0.44292 RFO step: Lambda=-9.60131180D-09. 1 2 3 0.00141587 0.00000198 0.00000000 0.00000092 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.80282 2.79554 1.94917 2.94886 2.93525 2.93200 2.09426 2.94268 2.93389 2.93626 2.10045 2.93487 2.93634 2.93705 2.09464 2.93566 2.93596 2.93554 2.09432 2.12397 2.09483 2.09623 2.09029 2.09573 2.09495 2.09574 2.08998 2.09615 2.09607 2.09578 2.91269 2.12014 2.09325 2.92068 2.09360 2.10078 2.91751 2.09613 2.09596 2.08916 2.09098 2.09061 2.02130 1.92594 1.92802 1.89695 1.92221 1.91021 1.91673 1.90460 1.91295 1.90274 1.92787 1.89871 1.91110 1.90924 1.91402 1.90570 1.90849 1.91355 1.90921 1.91197 1.91484 1.89964 1.91531 1.91247 1.91232 1.91081 1.91320 1.95943 1.92389 1.93010 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2.93638 2.93705 2.09464 2.93570 2.93597 2.93553 2.09432 2.12396 2.09484 2.09623 2.09028 2.09573 2.09495 2.09574 2.08996 2.09615 2.09607 2.09578 2.91261 2.12011 2.09325 2.92066 2.09363 2.10079 2.91747 2.09613 2.09597 2.08916 2.09098 2.09061 2.02109 1.92571 1.92776 1.89691 1.92221 1.91019 1.91673 1.90460 1.91300 1.90272 1.92786 1.89869 1.91114 1.90926 1.91400 1.90571 1.90847 1.91355 1.90921 1.91199 1.91485 1.89965 1.91533 1.91244 1.91231 1.91082 1.91320 1.95950 1.92392 1.93001 1.89641 1.87110 1.88037 1.91547 1.91305 1.92476 1.91940 1.92081 1.86992 1.91346 1.90859 1.91539 1.91665 1.92433 1.88517 1.91247 1.91334 1.92448 1.92062 1.92129 1.87132 1.91087 1.92067 1.91169 1.91618 1.92265 1.88163 1.91390 1.91960 1.91855 1.92102 1.92000 1.87040 1.93963 1.95804 1.89949 1.90615 1.90026 1.85772 1.97155 1.89773 1.90880 1.91930 1.90355 1.85956 1.96900 1.90808 1.90506 1.91157 1.91142 1.85523 1.94580 1.93701 1.93682 1.88144 1.88195 1.87809 1.24524 -2.92106 -0.84365 -2.83228 -0.71539 1.36201 3.01816 0.87849 -1.17258 0.81353 -1.32614 2.90597 -3.07644 1.07416 -0.95353 1.10629 -1.02629 -3.05398 -0.99791 -3.13050 1.12500 -1.06425 3.10925 1.05466 1.03958 -1.07009 -3.12469 3.13690 1.02722 -1.02737 1.05572 -1.04653 -3.11148 -1.03274 -3.13499 1.08325 -3.12495 1.05598 -1.00896 3.05349 -1.07563 0.94607 -1.12901 1.02505 3.04675 0.97264 3.12670 -1.13478 1.06215 -3.11156 -1.05523 -1.04879 1.06069 3.11701 3.13640 -1.03730 1.01902 -1.04961 1.05799 3.12363 1.04601 -3.12957 -1.06393 3.14111 -1.03448 1.03117 1.04632 -3.13102 -1.07496 -1.04203 1.06381 3.11987 3.14113 -1.03622 1.01985 -1.04230 3.13582 1.07700 1.04560 -1.05947 -3.11829 -3.13807 1.04005 -1.01877 1.04372 -3.12462 -1.06920 -1.04248 1.07237 3.12779 -3.14024 -1.02540 1.03003 -1.05804 1.03930 3.11455 1.03454 3.13188 -1.07606 3.13610 -1.04974 1.02551 1.05171 -1.05861 -3.12819 -1.04274 3.13013 1.06054 -3.14142 1.03144 -1.03814 -1.04226 3.12694 1.06978 1.04258 -1.07141 -3.12856 3.13982 1.02583 -1.03133 3.13452 0.99887 -1.02520 -0.97930 -3.11495 1.14416 1.04254 -1.09312 -3.11719 3.13038 0.99891 -1.02368 -1.02926 3.12246 1.09986 1.00397 -1.12750 3.13309 3.13510 -1.05046 1.03696 -1.01857 1.07905 -3.11672 1.00957 3.10719 -1.08858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000003 0.008973 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.307959e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 12 31 6 7 8 16 6 9 10 17 7 9 11 18 8 10 11 19 20 21 22 23 24 25 26 27 28 29 30 13 32 33 14 34 35 15 36 37 38 39 40 1.4832 1.4793 1.0315 1.5605 1.5533 1.5515 1.1082 1.5572 1.5525 1.5538 1.1115 1.5531 1.5538 1.5542 1.1084 1.5535 1.5536 1.5534 1.1083 1.124 1.1085 1.1093 1.1061 1.109 1.1086 1.109 1.106 1.1092 1.1092 1.109 1.5413 1.1219 1.1077 1.5456 1.1079 1.1117 1.5439 1.1092 1.1091 1.1055 1.1065 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 1 1 1 2 2 3 2 2 2 4 4 21 2 2 2 5 5 23 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 5 5 29 1 1 1 13 13 32 12 12 12 14 14 34 13 13 13 15 15 36 14 14 14 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 31 31 7 8 16 8 16 16 9 10 17 10 17 17 9 11 18 11 18 18 10 11 19 11 19 19 2 3 20 3 20 20 4 21 22 21 22 22 5 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 115.812 110.3483 110.4675 108.6871 110.1343 109.4471 109.8207 109.1258 109.6041 109.0189 110.4588 108.7882 109.4977 109.3913 109.6651 109.1887 109.3487 109.6384 109.3895 109.5481 109.7122 108.8416 109.7392 109.5762 109.5681 109.4813 109.6183 112.2674 110.231 110.5865 108.6541 107.2085 107.7363 109.7469 109.6105 110.2804 109.9747 110.0535 107.1384 109.6339 109.351 109.744 109.819 110.2569 108.0104 109.5776 109.6228 110.264 110.0448 110.0829 107.2191 109.4854 110.0511 109.5314 109.7868 110.1595 107.8066 109.6578 109.9842 109.9243 110.0677 110.0083 107.1665 111.1361 112.1968 108.8307 109.2101 108.8741 106.435 112.9597 108.7277 109.3679 109.969 109.0665 106.5471 112.8159 109.3254 109.1505 109.526 109.5138 106.2987 111.4861 110.9815 110.9719 107.7991 107.8273 107.6077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 31 31 31 6 6 6 31 31 31 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 9 9 9 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 9 9 9 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 9 9 9 18 18 18 10 10 10 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 8 10 10 10 19 19 19 1 1 1 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 6 6 12 12 12 12 12 12 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 2 3 20 2 3 20 13 32 33 13 32 33 1 3 20 1 3 20 1 3 20 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 1 2 20 1 2 20 1 2 20 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 29 30 5 29 30 5 29 30 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 71.3865 -167.3308 -48.3026 -162.1959 -40.9133 78.1149 173.0766 50.4788 -67.0376 46.7193 -75.8786 166.6051 -176.2725 61.5447 -54.6327 63.3794 -58.8034 -174.9807 -57.1797 -179.3625 64.4602 -60.9793 178.1437 60.4233 59.5627 -61.3144 -179.0348 179.7266 58.8496 -58.8708 60.4895 -59.9629 -178.2716 -59.1729 -179.6252 62.0661 -179.0459 60.5018 -57.8069 174.9621 -61.6262 54.2106 -64.6798 58.7319 174.5687 55.7384 179.1502 -65.013 60.8555 -178.2797 -60.4631 -60.0922 60.7726 178.5893 179.7031 -59.4321 58.3845 -60.1388 60.6183 178.9701 59.932 -179.3109 -60.9591 179.9694 -59.2735 59.0783 59.9507 -179.3925 -61.5881 -59.7037 60.9532 178.7576 179.9737 -59.3695 58.4349 -59.7191 179.6722 61.7086 59.9101 -60.6987 -178.6623 -179.7976 59.5936 -58.37 59.8017 -179.0257 -61.2591 -59.7289 61.4437 179.2103 -179.9208 -58.7482 59.0184 -60.6204 59.5471 178.4503 59.2756 179.4432 -61.6537 179.6867 -60.1457 58.7574 60.257 -60.6605 -179.2336 -59.7451 179.3375 60.7643 -179.9912 59.0913 -59.4819 -59.7176 179.1602 61.2924 59.7343 -61.388 -179.2557 179.8969 58.7746 -59.0931 179.5693 57.2083 -58.7642 -56.1241 -178.4851 65.5425 59.7093 -62.6517 -178.6241 179.3316 57.2051 -58.6826 -59.0047 178.8689 62.9812 57.4953 -64.6312 179.4811 179.6174 -60.1976 59.4033 -58.369 61.8159 -178.5831 57.8365 178.0214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504104 0.000000 2.495609 2.522202 0.000000 4.341097 2.526433 2.526429 0.000000 3.686515 2.526088 2.526135 2.520093 0.000000 1.463807 1.547865 1.547945 2.953950 2.981751 0.000000 3.826958 1.542035 2.951270 1.538850 2.945808 2.508100 0.000000 3.071798 1.542876 2.952442 2.946198 1.538602 2.542383 2.504374 0.000000 3.821480 2.951369 1.542096 1.538946 2.946009 2.508199 2.510632 3.546843 0.000000 3.064720 2.952393 1.542823 2.946307 1.538771 2.542319 3.546734 2.512243 2.504575 0.000000 4.680171 2.955035 2.954946 1.538082 1.538525 3.569485 2.506864 2.506737 2.506910 2.506796 0.000000 1.454096 2.919754 3.787078 5.186812 4.703878 2.400123 4.270934 3.675220 4.902186 4.393155 5.633458 0.000000 2.447699 4.313646 4.942704 6.595034 5.739637 3.756168 5.745579 4.747919 6.229617 5.323579 6.871993 1.527742 0.000000 3.803166 5.222153 6.267162 7.638063 6.937957 4.921776 6.569465 5.747515 7.423576 6.707502 7.990753 2.522006 1.529219 0.000000 4.968391 6.613945 7.463412 9.016539 8.091072 6.236656 8.017775 6.969314 8.728601 7.776852 9.263797 3.875680 2.520847 1.520407 0.000000 2.785422 1.092648 3.500353 3.444304 3.473933 2.216429 2.122755 2.171267 3.938813 3.965965 3.914400 2.617312 3.983992 4.605140 6.050894 0.000000 2.716677 3.483854 1.096760 3.473869 3.477781 2.185806 3.946133 3.951047 2.165194 2.172354 3.939568 4.065165 5.037980 6.428408 7.514718 4.360267 0.000000 5.368487 3.478929 3.478855 1.095674 3.472910 3.939664 2.170054 3.937103 2.169978 3.937171 2.168991 6.148882 7.597938 8.579304 9.993281 4.269809 4.307876 0.000000 4.454562 3.478851 3.478822 3.472345 1.095716 3.975879 3.936707 2.169697 3.936841 2.169740 2.168598 5.445268 6.300807 7.494684 8.532978 4.311103 4.313701 4.308807 0.000000 2.075880 2.165211 2.149162 3.247842 3.938847 1.099642 2.680587 3.483031 2.667688 3.473023 4.234762 2.612116 4.030366 5.025965 6.397322 2.554583 2.507312 4.041496 4.983007 0.000000 4.657591 2.176672 3.951444 2.172149 3.332757 3.470581 1.097222 2.747943 3.468471 4.287752 2.751199 4.927675 6.352381 7.030666 8.479507 2.429316 4.988195 2.497832 4.142686 3.690896 0.000000 4.078499 2.177229 3.348339 2.173640 3.950090 2.748680 1.097016 3.466626 2.764904 4.296883 3.466160 4.349705 5.875381 6.583977 8.076295 2.457420 4.165443 2.494861 4.982565 2.458865 1.761344 0.000000 2.776887 2.183035 3.359075 3.953805 2.174439 2.811976 3.469170 1.096418 4.303946 2.773751 3.466377 3.288256 4.065657 5.093863 6.180147 2.532358 4.183396 4.985361 2.492277 3.826553 3.747169 4.321863 0.000000 4.053179 2.174925 3.950014 3.326875 2.170868 3.494275 2.742567 1.097266 4.283109 3.468941 2.746076 4.416531 5.458096 6.262995 7.487225 2.471333 4.990305 4.136278 2.498246 4.313854 2.528573 3.742901 1.758416 0.000000 4.649028 3.951599 2.175916 2.173221 3.333493 3.470088 3.468979 4.288161 1.097034 2.747967 2.752377 5.849730 7.092018 8.363345 9.608932 4.980874 2.486202 2.499007 4.143418 3.674071 4.313004 3.764032 5.018608 4.998918 0.000000 4.072682 3.347853 2.176978 2.173604 3.949981 2.748191 2.764529 4.296523 1.096947 3.466551 3.466105 4.983089 6.358923 7.453380 8.796610 4.157331 2.495481 2.494909 4.982454 2.443879 3.763431 2.565206 5.030370 5.006562 1.761119 0.000000 2.766807 3.356628 2.182453 3.952924 2.173378 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0.84729 0.89492 0.92094 0.03208 0.14944 0.19345 1.17427 0.81418 0.72583 0.60313 0.86986 0.88949 0.91577 0.06171 0.15191 0.18247 1.17425 0.81428 0.72595 0.58526 0.86763 0.89594 0.91290 0.05006 0.15711 0.17161 1.17422 0.81433 0.72681 0.66907 0.88979 0.91702 0.91595 0.15923 0.21648 0.21583 0.52716 0.25463 0.52392 0.28338 0.52451 0.27777 0.52454 0.27582 0.52639 0.27499 0.51964 0.28080 0.52024 0.27632 0.51742 0.25909 0.51991 0.29194 0.51970 0.27871 0.52040 0.27688 0.51737 0.26036 0.52012 0.29030 0.52042 0.27934 0.52046 0.28017 0.51414 0.25837 0.52293 0.29609 0.52370 0.27069 0.51598 0.27121 0.51923 0.30453 0.51947 0.28526 0.51939 0.28322 0.51628 0.26703 0.51564 0.27369 0.51557 0.27109 -0.2535 -0.0129 -1.0038 1.0354 -94.0760 -92.4666 -94.7498 -0.0872 1.4926 1.9179 -0.3119 1.2975 -0.9856 -0.0872 1.4926 1.9179 33.9745 -5.4732 0.5374 7.2040 -1.2221 -3.1425 7.9691 -1.0892 -1.6784 -3.1508 -4939.5967 -614.6645 -592.4456 -18.4441 29.6568 13.7875 11.6523 3.8892 -0.4770 -896.7818 -909.5023 -210.6665 5.4406 9.8504 3.4802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527639 0.000000 2.494410 2.532667 0.000000 4.365918 2.540621 2.538024 0.000000 3.662215 2.537790 2.537440 2.540299 0.000000 1.483189 1.560470 1.557199 2.978463 2.998522 0.000000 3.865855 1.553269 2.967704 1.553067 2.974209 2.530000 0.000000 3.044922 1.551549 2.965472 2.981068 1.553483 2.551311 2.540529 0.000000 3.846666 2.973717 1.552550 1.553844 2.974642 2.531993 2.532352 3.584407 0.000000 3.025227 2.971187 1.553804 2.977901 1.553640 2.555508 3.583316 2.527061 2.536742 0.000000 4.687489 2.974442 2.974418 1.554222 1.553422 3.600173 2.535171 2.540965 2.536446 2.538422 0.000000 1.479336 3.165788 3.848623 5.385101 4.864328 2.509786 4.517910 3.878676 5.022341 4.459107 5.834950 0.000000 2.491684 4.578509 4.954685 6.772931 5.896757 3.853314 6.004117 4.990412 6.297400 5.344059 7.060903 1.541328 0.000000 3.876353 5.611023 6.338308 7.944311 7.218270 5.078851 6.973388 6.129328 7.572598 6.806682 8.320845 2.573509 1.545556 0.000000 5.065171 7.006026 7.516833 9.307161 8.359782 6.399568 8.421614 7.356675 8.852487 7.850462 9.576847 3.951715 2.573495 1.543882 0.000000 2.761985 1.108236 3.499300 3.500434 3.502175 2.194264 2.183767 2.188453 3.975366 3.976192 3.973912 2.842044 4.263117 5.037528 6.492158 0.000000 2.700143 3.497625 1.111512 3.503871 3.505741 2.185231 3.971038 3.969543 2.189015 2.193664 3.981058 4.027551 4.921593 6.337060 7.397011 4.346191 0.000000 5.410710 3.504839 3.502079 1.108436 3.505373 3.976246 2.190380 3.985788 2.189895 3.981304 2.192349 6.365247 7.793716 8.913137 10.310460 4.345428 4.349367 0.000000 4.427321 3.501626 3.501342 3.504630 1.108268 4.002361 3.977643 2.189817 3.977134 2.188728 2.190307 5.601712 6.460047 7.784313 8.811570 4.348321 4.352004 4.352476 0.000000 2.153011 2.176263 2.180483 3.267654 3.971478 1.123956 2.684058 3.504490 2.692443 3.512142 4.271248 2.716537 4.127052 5.161190 6.548240 2.528594 2.529490 4.067555 5.027809 0.000000 4.698488 2.190273 3.976876 2.194793 3.364590 3.499023 1.108539 2.786963 3.501772 4.331119 2.781835 5.210321 6.673052 7.532713 8.989787 2.508484 5.024053 2.525210 4.185573 3.701562 0.000000 4.136967 2.199450 3.367580 2.196358 3.987606 2.773435 1.109278 3.510111 2.785337 4.338178 3.505169 4.586227 6.121989 6.964703 8.460956 2.519234 4.186374 2.520762 5.033373 2.451904 1.784399 0.000000 2.687776 2.183618 3.336859 3.980039 2.191360 2.780838 3.500176 1.106133 4.315450 2.756832 3.504524 3.418669 4.265669 5.421348 6.526343 2.519879 4.154771 5.029161 2.526014 3.814907 3.795883 4.353132 0.000000 4.037522 2.190838 3.980103 3.384127 2.199139 3.515871 2.795059 1.109013 4.342549 3.500397 2.799596 4.653309 5.757464 6.739090 7.977328 2.509829 5.026767 4.208626 2.525154 4.342918 2.582308 3.803801 1.792209 0.000000 4.668483 3.981222 2.189846 2.196425 3.361852 3.499579 3.502240 4.329574 1.108601 2.777161 2.782275 5.949897 7.120230 8.467505 9.673127 5.026691 2.517544 2.527086 4.181014 3.711450 4.357658 3.798272 5.033804 5.064735 0.000000 4.120574 3.375804 2.198410 2.197225 3.988524 2.777278 2.786891 4.340625 1.109016 3.507536 3.506159 5.094517 6.416922 7.577077 8.899464 4.194876 2.520766 2.519987 5.033359 2.463568 3.798056 2.579509 5.044878 5.072036 1.785166 0.000000 2.685576 3.358552 2.194504 3.983822 2.190962 2.803138 4.327526 2.765652 3.502908 1.105969 3.502278 4.084100 4.691245 6.193307 7.092972 4.182237 2.527082 5.030441 2.517292 3.840089 5.048094 5.057287 2.533095 3.777083 3.786509 4.359961 0.000000 4.012484 3.980750 2.190236 3.367865 2.198192 3.516688 4.331206 3.499921 2.777918 1.109232 2.787625 5.478371 6.284842 7.783616 8.756736 5.028614 2.519496 4.188721 2.527137 4.347030 5.055754 5.058405 3.774032 4.361201 2.556443 3.787459 1.789937 0.000000 5.400275 3.986365 3.373225 2.196419 2.196790 4.352739 3.504339 3.509289 2.787938 2.791363 1.109192 6.666674 7.821361 9.159577 10.357771 5.029237 4.197771 2.523860 2.523053 4.996777 3.793023 4.359826 4.357269 3.809693 2.573385 3.796675 3.798635 2.580731 0.000000 5.407342 3.368017 3.984085 2.195532 2.195909 4.349478 2.784143 2.792803 3.504913 3.506881 1.109037 6.404413 7.654255 8.814912 10.098442 4.182771 5.033863 2.524605 2.524118 4.991070 2.570095 3.793907 3.805430 2.593035 3.794462 4.359988 4.355272 3.800003 1.785054 0.000000 1.031455 3.405924 2.569145 4.849087 4.146478 2.080308 4.598509 3.845811 4.020790 3.139021 5.172234 2.078329 2.614491 4.088685 5.080666 3.756014 2.338206 5.868311 4.859303 2.574423 5.521462 4.810036 3.467100 4.901418 4.678629 4.252160 2.681135 3.938783 5.720992 6.017413 0.000000 2.168224 3.522478 4.130335 5.543367 5.513675 2.755718 4.609965 4.570281 5.092416 5.058945 6.264110 1.121928 2.184577 2.789972 4.229911 3.133995 4.210078 6.414071 6.370795 2.480714 5.355495 4.404639 4.314216 5.316362 6.059556 4.918114 4.848320 6.030396 7.091909 6.852442 2.578399 0.000000 2.115008 2.884811 4.275691 5.352062 4.773511 2.820180 4.269416 3.514652 5.311059 4.727123 5.716610 1.107699 2.169630 2.807474 4.244465 2.248234 4.698772 6.309877 5.457607 3.111741 4.751565 4.417873 3.059639 4.069599 6.302552 5.449804 4.416468 5.815138 6.659047 6.105376 2.972089 1.785761 0.000000 2.709938 4.704215 5.098850 6.909503 5.631067 4.143793 6.223269 4.760128 6.527867 5.156735 6.950334 2.167864 1.107887 2.187624 2.818984 4.463806 5.144201 7.980785 6.019354 4.673540 6.816701 6.526693 3.859030 5.485302 7.287078 6.824723 4.352909 6.078262 7.682557 7.499652 2.865474 3.095383 2.505139 0.000000 2.733734 5.123170 4.960653 7.056801 6.253468 4.095379 6.469344 5.576981 6.343329 5.435888 7.397139 2.178995 1.111684 2.178788 2.794474 4.981526 4.678556 8.064754 6.835930 4.285307 7.261205 6.532183 4.899396 6.461556 7.064468 6.406950 4.754850 6.254036 8.045801 8.113398 2.419333 2.548889 3.088967 1.778987 0.000000 4.168987 5.804314 6.490493 8.032928 7.649437 5.186022 7.018170 6.571433 7.597564 7.189968 8.606167 2.796460 2.180321 1.109224 2.181446 5.197458 6.430791 8.929147 8.333059 5.024846 7.620670 6.833473 6.009372 7.197957 8.521404 7.439701 6.697945 8.156097 9.450607 9.126326 4.342836 2.548168 3.131952 3.099672 2.537004 0.000000 4.169094 5.464183 6.615222 7.929227 7.170003 5.245718 6.819958 5.916924 7.774231 6.997805 8.248857 2.805270 2.177986 1.109132 2.181221 4.732177 6.791882 8.879908 7.695756 5.382211 7.227812 6.856835 5.215571 6.360768 8.727221 7.824824 6.431475 8.037327 9.165426 8.610441 4.616350 3.113386 2.582980 2.534692 3.093204 1.775131 0.000000 6.005981 7.783933 8.469823 10.143066 9.289416 7.268318 9.156110 8.196088 9.747306 8.855319 10.465273 4.770891 3.537199 2.203659 1.105538 7.160247 8.379711 11.115880 9.754909 7.333302 9.665315 9.131087 7.392217 8.738622 10.611020 9.736223 8.131863 9.790235 11.291169 10.933828 6.085603 4.912974 4.934917 3.832381 3.813376 2.530509 2.526919 0.000000 5.227278 7.405487 7.559554 9.549729 8.654708 6.583139 8.789196 7.802434 8.920923 7.955555 9.864668 4.273547 2.842966 2.198016 1.106497 7.012380 7.277241 10.549315 9.131646 6.679349 9.462692 8.788631 6.994545 8.532697 9.669673 8.924613 7.179649 8.778037 10.567354 10.486323 5.024981 4.453977 4.807589 3.187408 2.609692 2.545573 3.107706 1.787292 0.000000 5.222343 7.137022 7.662175 9.458050 8.225995 6.626308 8.627817 7.252020 9.068042 7.775008 9.547812 4.276086 2.836526 2.197747 1.106301 6.670522 7.594299 10.503636 8.544611 6.950479 9.144880 8.804617 6.316532 7.831361 9.847333 9.245946 6.923312 8.660431 10.306176 10.033498 5.258647 4.799879 4.465182 2.630906 3.150406 3.107742 2.548770 1.787453 1.785728 0.000000 1.4911953 0.2612633 0.2598746 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= 197 197 197 197 197 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9071 LenP2D= 30041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.43D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -601.990846982728 -602.078601130264 -0.087754147535 -602.384638387379 -0.306037257116 -602.388461141796 -0.003822754417 -602.391760310138 -0.003299168342 -602.391792017859 -0.000031707721 -602.391801450299 -0.000009432440 -602.391470640603 0.000330809696 -602.391470970453 -0.000000329850 -602.391471015972 -0.000000045519 -602.391471084610 -0.000000068638 -602.391471085942 -0.000000001332 -602.391471086164 -0.000000000222 -602.391471086163 0.000000000000 -602.391471086173 -0.000000000009 -602.391471086 15 5.998803597453e+02 -3.582780397438e+03 1.288296659751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216680. IVT= 141430 IEndB= 141430 NGot= 4160749568 MDV= 3958593089 LenX= 3958593089 LenY= 3958552648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.97526767e-02 -5.06189236e-03 -3.94937418e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007721368 0.007134890 0.014184119 0.012205797 0.001041385 0.001346989 0.003831280 0.006088595 0.004107647 -0.002005297 -0.000698098 0.001271360 -0.000207771 -0.000358244 -0.003275916 0.006596369 -0.002945816 0.002267183 0.002524110 -0.002006021 -0.001959019 -0.004443921 -0.000500649 0.001811939 0.000080782 -0.000755518 -0.002661635 -0.003533524 -0.002248519 0.002398831 0.002579946 0.000963078 0.001689865 -0.018291192 -0.008656930 0.012261211 -0.001336755 0.004725887 -0.005201141 -0.000958568 -0.004891158 0.001343799 -0.005908371 0.002912137 -0.000233347 -0.009050118 0.001618892 -0.001177652 -0.004307555 -0.007106218 -0.002800463 0.006411802 0.002148418 -0.004248356 0.001378260 -0.000233889 0.007608151 0.003771049 0.005041893 -0.016101427 0.001303526 0.006685552 0.002688991 -0.001588194 0.000268376 -0.007893735 -0.005984746 -0.003373558 0.002406613 0.002271434 0.007573342 0.001229114 0.005292719 -0.004962256 0.001623282 -0.001342070 0.000184777 -0.008036291 -0.006410651 -0.001063486 0.002357381 0.006354592 -0.004938053 0.000293853 0.006095873 -0.004930111 0.001310901 0.002279195 0.007292580 0.002306782 -0.002182432 -0.010378111 -0.000029143 -0.003494678 0.005694612 -0.014798255 0.006679671 0.005144926 0.001419794 0.002908104 -0.001006627 0.005434094 -0.002588244 -0.008031378 -0.001811530 0.000553607 0.001815668 -0.008090615 0.003078931 0.007478764 0.001628597 -0.007535222 0.003178883 -0.000233658 -0.002360904 -0.006682873 -0.001722175 -0.000388200 -0.001225140 0.007283862 0.018291192 0.005341139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.402601515840 -602.402608165943 -0.000006650104 -602.402608163213 0.000000002730 -602.402608176783 -0.000000013570 -602.402608177517 -0.000000000734 -602.402608177567 -0.000000000050 -602.402608177588 -0.000000000020 -602.402608178 7 5.990171152876e+02 -3.550661327384e+03 1.272773569248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216680. IVT= 141430 IEndB= 141430 NGot= 4160749568 MDV= 3958593089 LenX= 3958593089 LenY= 3958552648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -13.966827 -9.910687 -9.907613 -9.889954 -9.888691 -9.887958 -9.885546 -9.884384 -9.883597 -9.880109 -9.878939 -9.878282 -9.875821 -9.872995 -9.869654 -0.815650 -0.766984 -0.708697 -0.682113 -0.679548 -0.672564 -0.631060 -0.584918 -0.577002 -0.548349 -0.520127 -0.509575 -0.507349 -0.501502 -0.452504 -0.421699 -0.407787 -0.398512 -0.394195 -0.391458 -0.385160 -0.368501 -0.364207 -0.352376 -0.346897 -0.340379 -0.334276 -0.333213 -0.331868 -0.322087 -0.306126 -0.296148 -0.285837 -0.278837 -0.275868 -0.273958 -0.271563 -0.270471 -0.265742 -0.232189 -0.230857 -0.228660 -0.157677 0.071830 0.086128 0.090573 0.095628 0.109461 0.112006 0.112545 0.118496 0.119206 0.132355 0.135398 0.139361 0.145982 0.150202 0.152916 0.158364 0.168474 0.170480 0.171894 0.176745 0.180592 0.182344 0.187091 0.194928 0.200503 0.204594 0.209335 0.211531 0.214091 0.218591 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22.707341 22.725193 31.581567 22.048007 15.959152 15.958807 15.958183 15.959062 15.959199 15.957791 15.958111 15.959181 15.957343 15.957749 15.957322 15.957537 15.957306 15.957282 1.641578 1.338064 1.361831 1.385728 1.388229 1.442953 1.463457 1.425520 1.489143 1.409772 1.258978 1.301064 1.292538 1.358354 0.973435 0.975384 1.092581 1.156181 1.250604 1.059647 1.011035 1.046464 1.054038 1.106727 1.104674 1.151026 1.114796 1.109459 1.105597 1.218828 1.143392 1.278699 1.173535 1.243970 1.237387 1.292322 1.259386 1.254974 1.387280 1.361275 1.337719 1.346323 1.642575 1.155408 1.134154 1.000334 1.064451 1.079038 1.088795 1.043192 1.038527 1.134667 1.154159 1.241613 1.103575 1.005297 1.051497 1.128437 1.293750 1.348435 1.367374 1.351564 1.349929 0.853596 1.254261 1.288985 1.249360 1.196416 1.316534 1.280386 1.356915 1.266103 1.317348 1.338650 1.474510 1.465943 1.328644 1.434882 1.501208 1.577055 1.717854 1.610799 1.448971 1.286467 1.514138 1.525737 1.574883 1.083649 1.124597 1.184916 1.591317 1.373873 1.707559 1.445867 1.488982 1.706205 1.701893 1.603961 1.822182 1.809037 1.697994 1.987144 2.352563 2.261349 2.369039 2.464271 2.479127 2.499558 2.302225 2.222015 2.291986 2.113218 2.298965 2.295087 2.243057 2.097027 2.328087 2.342959 2.175509 1.904135 1.778164 1.772341 1.599316 1.734512 1.762975 2.240519 1.963859 1.926955 1.946280 2.743073 3.043616 2.654220 2.677864 3.009311 3.141926 3.089585 3.023420 3.077122 2.669654 2.933789 2.800189 3.044703 3.146685 3.063056 2.710388 2.837618 2.935157 2.743515 2.793113 2.764241 2.832683 2.763354 2.692982 2.741954 2.787414 2.649303 2.758579 2.786321 2.667659 2.751675 2.719788 2.753677 2.744883 2.978732 2.851115 2.853355 3.109180 3.003193 3.085390 3.830527 57.423859 57.415230 57.408400 57.414155 57.417856 57.414222 57.390145 57.374726 57.356462 57.399591 57.394344 57.391608 57.381958 57.392259 80.071232 5.990171152876D+02 PT2141S Sat May 6 07:42:27 2017 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.310840 -0.154444 -0.182282 -0.081015 -0.096435 -0.065525 -0.497366 -0.456599 -0.484902 -0.450105 -0.478630 -0.373304 -0.388606 -0.354991 -0.698721 0.218215 0.192698 0.197717 0.199644 0.198625 0.199553 0.203438 0.223491 0.188150 0.201582 0.202716 0.222265 0.189573 0.200243 0.199366 0.227491 0.180982 0.205606 0.212808 0.176249 0.195273 0.197394 0.216683 0.210668 0.213331 0.00000 -9.88796 -9.88555 -9.88438 -9.88360 -9.88011 -9.87894 -9.87828 -9.87582 -9.87299 -9.86965 -0.81565 -0.76698 -0.70870 -0.68211 -0.67955 -0.67256 -0.63106 -0.58492 -0.57700 -0.54835 -0.52013 -0.50958 -0.50735 -0.50150 -0.45250 -0.42170 -0.40779 -0.39851 -0.39419 -0.39146 -0.38516 -0.36850 -0.36421 -0.35238 -0.34690 -0.34038 -0.33428 -0.33321 -0.33187 -0.32209 -0.30613 -0.29615 -0.28584 -0.27884 -0.27587 -0.27396 -0.27156 -0.27047 -0.26574 -0.23219 -0.23086 -0.22866 -0.15768 0.07183 0.08613 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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 -13.96683 -9.91069 -9.90761 -9.88995 -9.88869 -9.88796 -9.88555 -9.88438 -9.88360 -9.88011 -9.87894 -9.87828 -9.87582 -9.87299 -9.86965 -0.81565 -0.76698 -0.70870 -0.68211 -0.67955 -0.67256 -0.63106 -0.58492 -0.57700 -0.54835 -0.52013 -0.50958 -0.50735 -0.50150 -0.45250 -0.42170 -0.40779 -0.39851 -0.39419 -0.39146 -0.38516 -0.36850 -0.36421 -0.35238 -0.34690 -0.34038 -0.33428 -0.33321 -0.33187 -0.32209 -0.30613 -0.29615 -0.28584 -0.27884 -0.27587 -0.27396 -0.27156 -0.27047 -0.26574 -0.23219 -0.23086 -0.22866 -0.15768 0.07183 0.08613 0.09057 0.09563 0.10946 0.11201 0.11255 0.11850 0.11921 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0.00078 -0.00209 0.00056 0.00556 0.01101 -0.00818 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15935 0.83091 0.82577 0.83180 0.90308 0.93383 1.20573 0.10620 0.11614 0.44855 1.17433 0.81408 0.72034 0.59088 0.87640 0.87728 0.85878 0.10955 0.10633 0.01309 1.17433 0.81407 0.71840 0.60981 0.86158 0.88409 0.86488 0.08630 0.13351 0.03035 1.17434 0.81416 0.72045 0.58217 0.88782 0.85226 0.86753 0.10006 0.02958 0.05322 1.17434 0.81416 0.72053 0.58421 0.85370 0.85223 0.90181 0.02901 0.02287 0.13515 1.17439 0.81405 0.72558 0.59907 0.80908 0.87887 0.88713 -0.01840 0.02732 0.13071 1.17430 0.81416 0.71981 0.65466 0.86370 0.88961 0.90096 0.08266 0.17058 0.19996 1.17429 0.81418 0.72016 0.65242 0.90042 0.88959 0.86868 0.14725 0.15643 0.11887 1.17430 0.81416 0.72075 0.64999 0.87676 0.87943 0.89751 0.13514 0.12405 0.19703 1.17429 0.81418 0.72042 0.64616 0.91566 0.87713 0.86443 0.19594 0.13658 0.10545 1.17431 0.81419 0.72115 0.64758 0.88089 0.91253 0.85971 0.15779 0.21549 0.07245 1.17433 0.81424 0.73069 0.62494 0.82480 0.89318 0.90848 0.03280 0.16099 0.18535 1.17430 0.81422 0.72444 0.61950 0.85868 0.88566 0.91080 0.05845 0.15379 0.17998 1.17430 0.81430 0.72450 0.60434 0.85281 0.89255 0.90501 0.04827 0.15906 0.16711 1.17426 0.81437 0.72502 0.68449 0.88266 0.90766 0.90881 0.16491 0.21327 0.21622 0.52054 0.27529 0.51839 0.29815 0.51921 0.29021 0.51943 0.28946 0.51578 0.30142 0.51465 0.29149 0.51493 0.28924 0.51206 0.26859 0.51511 0.30062 0.51476 0.29157 0.51510 0.28716 0.51367 0.27057 0.51507 0.29976 0.51517 0.29302 0.51518 0.29259 0.50730 0.25779 0.51254 0.31835 0.51731 0.28256 0.51185 0.27891 0.51301 0.31410 0.51393 0.29427 0.51379 0.29262 0.51134 0.27328 0.51090 0.28055 0.51079 0.27775 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.361359 -0.141054 -0.177323 -0.081593 -0.088009 -0.027801 -0.470401 -0.442314 -0.469126 -0.450237 -0.456084 -0.349806 -0.379826 -0.342264 -0.691678 0.204177 0.183459 0.190581 0.191112 0.182801 0.193862 0.195834 0.219349 0.184274 0.193672 0.197739 0.215763 0.185162 0.191806 0.192232 0.234909 0.169115 0.200128 0.209241 0.172890 0.191795 0.193587 0.215383 0.208552 0.211452 0.00000 -1.57349543e-01 -1.09073477e-01 -3.24045168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3999 -0.2772 -0.8236 0.9567 -93.0074 -92.7708 -95.4902 0.1407 0.8799 0.9119 0.7487 0.9854 -1.7341 0.1407 0.8799 0.9119 22.7151 -9.9345 -0.3804 6.7049 -2.0845 -1.7699 7.7720 -2.1663 0.1274 -1.6684 -5199.3173 -612.6360 -601.3844 -59.1274 17.8364 -22.6534 14.9022 -1.5886 5.5766 -949.6462 -965.4468 -212.8542 7.2520 7.3316 -9.4929 0 -602.4026082 4.258E-9 8.176E-6 0.5566318,0.7325952,-1.2892271,0.1045756,0.6541877,0.6779411 C01 [X(C14H25N1)] -0.1573495 -0.1090735 -0.3240452 @ 0.000018215 -0.000015543 0.000034421 -0.000002497 0.000003616 -0.000007343 0.000004845 0.000005667 0.000000183 0.000003988 0.000003076 -0.000006458 0.000006185 0.000006644 -0.000000589 0.000016154 -0.000000798 -0.000005571 -0.000004728 -0.000004683 -0.000007641 -0.000002377 0.000004480 -0.000009148 -0.000007250 -0.000006376 0.000010130 0.000001554 0.000005518 -0.000000395 -0.000006043 0.000005080 -0.000001676 -0.000045174 0.000022329 -0.000020990 0.000014591 0.000003296 -0.000000245 -0.000002105 -0.000005292 0.000002101 0.000008748 -0.000000301 0.000004388 -0.000001647 -0.000002279 -0.000006198 0.000000531 -0.000002274 0.000008983 -0.000001915 -0.000002492 -0.000004607 0.000001220 0.000012040 -0.000001947 -0.000002571 -0.000006959 0.000001505 -0.000000305 -0.000000866 -0.000011223 -0.000001011 -0.000004827 -0.000008226 0.000002168 0.000007280 -0.000001774 -0.000000335 0.000009236 -0.000007565 0.000003367 -0.000000678 0.000001476 -0.000000278 -0.000007410 0.000000276 0.000002210 0.000004004 0.000004573 0.000002578 0.000002855 0.000006422 0.000002086 0.000006015 0.000000479 0.000001493 0.000006938 -0.000005361 -0.000007923 -0.000007688 -0.000000195 0.000005016 -0.000007149 0.000004053 -0.000000264 -0.000009164 0.000005159 -0.000004581 -0.000001622 0.000005921 0.000003317 -0.000005300 0.000006124 -0.000006114 -0.000009605 0.000002658 0.000000111 0.000001537 -0.000004277 -0.000001573 -0.000005143 -0.000000342 -0.000000390 -0.000005264 0.000008327 0.000000704 0.000002100 0.000004590 182.15649999999994 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000038257 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21094.inp" -scrdir="/scratch/" chk=000038257-Freq.chk nprocshared=8 mem=31GB #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 000038257 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 14 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000814 0.000148 0.106392 0.027344 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.286208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.4680037323 200 460 200 58 58 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 40 40 40 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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527639 0.000000 2.494410 2.532667 0.000000 4.365918 2.540621 2.538024 0.000000 3.662216 2.537790 2.537440 2.540300 0.000000 1.483189 1.560470 1.557198 2.978463 2.998523 0.000000 3.865855 1.553269 2.967704 1.553067 2.974209 2.530000 0.000000 3.044922 1.551548 2.965472 2.981069 1.553484 2.551312 2.540529 0.000000 3.846666 2.973717 1.552550 1.553845 2.974643 2.531993 2.532353 3.584408 0.000000 3.025227 2.971187 1.553804 2.977902 1.553640 2.555508 3.583316 2.527061 2.536743 0.000000 4.687490 2.974442 2.974419 1.554222 1.553422 3.600173 2.535171 2.540966 2.536446 2.538423 0.000000 1.479336 3.165789 3.848623 5.385101 4.864329 2.509786 4.517910 3.878676 5.022341 4.459107 5.834950 0.000000 2.491684 4.578509 4.954684 6.772931 5.896757 3.853314 6.004117 4.990412 6.297400 5.344059 7.060903 1.541327 0.000000 3.876354 5.611024 6.338309 7.944312 7.218271 5.078852 6.973388 6.129328 7.572599 6.806682 8.320846 2.573510 1.545557 0.000000 5.065171 7.006026 7.516832 9.307161 8.359782 6.399568 8.421613 7.356675 8.852486 7.850461 9.576847 3.951714 2.573495 1.543881 0.000000 2.761984 1.108236 3.499299 3.500434 3.502176 2.194264 2.183767 2.188453 3.975366 3.976191 3.973912 2.842044 4.263116 5.037527 6.492157 0.000000 2.700144 3.497625 1.111512 3.503872 3.505741 2.185231 3.971038 3.969543 2.189015 2.193664 3.981059 4.027552 4.921593 6.337061 7.397011 4.346191 0.000000 5.410710 3.504838 3.502079 1.108435 3.505373 3.976245 2.190380 3.985788 2.189895 3.981304 2.192348 6.365247 7.793715 8.913137 10.310459 4.345428 4.349367 0.000000 4.427321 3.501625 3.501342 3.504630 1.108267 4.002361 3.977643 2.189817 3.977134 2.188727 2.190307 5.601712 6.460047 7.784314 8.811570 4.348320 4.352003 4.352475 0.000000 2.153012 2.176263 2.180483 3.267655 3.971479 1.123956 2.684058 3.504490 2.692444 3.512142 4.271249 2.716537 4.127051 5.161190 6.548239 2.528594 2.529491 4.067555 5.027809 0.000000 4.698487 2.190273 3.976875 2.194792 3.364590 3.499023 1.108538 2.786963 3.501771 4.331118 2.781835 5.210321 6.673052 7.532713 8.989787 2.508484 5.024053 2.525209 4.185572 3.701562 0.000000 4.136967 2.199450 3.367580 2.196357 3.987606 2.773435 1.109278 3.510111 2.785337 4.338178 3.505169 4.586228 6.121989 6.964703 8.460956 2.519234 4.186374 2.520762 5.033373 2.451904 1.784399 0.000000 2.687776 2.183617 3.336859 3.980038 2.191360 2.780838 3.500176 1.106133 4.315450 2.756831 3.504524 3.418669 4.265669 5.421348 6.526342 2.519879 4.154770 5.029160 2.526014 3.814907 3.795883 4.353133 0.000000 4.037522 2.190838 3.980103 3.384127 2.199139 3.515871 2.795059 1.109012 4.342549 3.500397 2.799596 4.653310 5.757464 6.739091 7.977327 2.509829 5.026767 4.208625 2.525154 4.342919 2.582308 3.803802 1.792209 0.000000 4.668483 3.981222 2.189846 2.196425 3.361852 3.499578 3.502240 4.329574 1.108601 2.777161 2.782276 5.949897 7.120229 8.467505 9.673126 5.026691 2.517544 2.527086 4.181013 3.711451 4.357657 3.798272 5.033804 5.064735 0.000000 4.120574 3.375803 2.198409 2.197225 3.988524 2.777277 2.786891 4.340625 1.109016 3.507536 3.506159 5.094517 6.416921 7.577077 8.899463 4.194875 2.520766 2.519987 5.033359 2.463568 3.798055 2.579508 5.044878 5.072036 1.785166 0.000000 2.685577 3.358553 2.194505 3.983823 2.190962 2.803138 4.327526 2.765653 3.502909 1.105969 3.502279 4.084100 4.691245 6.193308 7.092972 4.182237 2.527082 5.030441 2.517292 3.840090 5.048095 5.057288 2.533095 3.777083 3.786509 4.359962 0.000000 4.012483 3.980749 2.190236 3.367865 2.198191 3.516688 4.331206 3.499921 2.777918 1.109232 2.787625 5.478371 6.284842 7.783616 8.756735 5.028614 2.519495 4.188720 2.527137 4.347030 5.055753 5.058404 3.774031 4.361201 2.556443 3.787458 1.789937 0.000000 5.400275 3.986365 3.373224 2.196419 2.196789 4.352739 3.504339 3.509289 2.787938 2.791363 1.109192 6.666674 7.821360 9.159577 10.357770 5.029237 4.197770 2.523860 2.523052 4.996777 3.793023 4.359826 4.357268 3.809693 2.573385 3.796675 3.798634 2.580730 0.000000 5.407342 3.368017 3.984086 2.195532 2.195910 4.349478 2.784143 2.792804 3.504913 3.506882 1.109037 6.404414 7.654255 8.814913 10.098442 4.182771 5.033863 2.524604 2.524119 4.991070 2.570095 3.793907 3.805430 2.593036 3.794461 4.359988 4.355273 3.800003 1.785054 0.000000 1.031456 3.405925 2.569145 4.849087 4.146479 2.080308 4.598509 3.845811 4.020790 3.139022 5.172235 2.078330 2.614490 4.088686 5.080666 3.756014 2.338207 5.868311 4.859304 2.574423 5.521462 4.810037 3.467100 4.901418 4.678628 4.252159 2.681135 3.938783 5.720992 6.017413 0.000000 2.168224 3.522478 4.130335 5.543367 5.513675 2.755718 4.609965 4.570281 5.092416 5.058945 6.264111 1.121927 2.184576 2.789973 4.229910 3.133995 4.210079 6.414071 6.370795 2.480714 5.355495 4.404640 4.314215 5.316362 6.059556 4.918114 4.848320 6.030395 7.091908 6.852443 2.578399 0.000000 2.115008 2.884811 4.275691 5.352062 4.773511 2.820181 4.269416 3.514652 5.311059 4.727122 5.716610 1.107699 2.169630 2.807475 4.244465 2.248234 4.698772 6.309876 5.457606 3.111741 4.751565 4.417873 3.059638 4.069599 6.302551 5.449804 4.416468 5.815137 6.659047 6.105376 2.972089 1.785761 0.000000 2.709938 4.704214 5.098849 6.909502 5.631067 4.143793 6.223269 4.760128 6.527867 5.156734 6.950334 2.167864 1.107887 2.187625 2.818984 4.463805 5.144201 7.980784 6.019353 4.673540 6.816700 6.526693 3.859029 5.485302 7.287077 6.824723 4.352909 6.078261 7.682556 7.499652 2.865474 3.095382 2.505139 0.000000 2.733734 5.123170 4.960652 7.056801 6.253468 4.095379 6.469343 5.576981 6.343329 5.435888 7.397139 2.178994 1.111683 2.178789 2.794474 4.981526 4.678556 8.064753 6.835929 4.285307 7.261205 6.532183 4.899395 6.461556 7.064467 6.406949 4.754850 6.254036 8.045800 8.113398 2.419333 2.548889 3.088967 1.778987 0.000000 4.168987 5.804314 6.490492 8.032927 7.649437 5.186022 7.018170 6.571432 7.597564 7.189968 8.606167 2.796459 2.180321 1.109224 2.181446 5.197458 6.430791 8.929147 8.333059 5.024845 7.620670 6.833473 6.009372 7.197956 8.521404 7.439701 6.697946 8.156097 9.450606 9.126326 4.342836 2.548168 3.131952 3.099672 2.537004 0.000000 4.169094 5.464184 6.615223 7.929227 7.170003 5.245718 6.819958 5.916924 7.774231 6.997805 8.248857 2.805271 2.177987 1.109132 2.181220 4.732177 6.791882 8.879908 7.695756 5.382211 7.227812 6.856835 5.215571 6.360768 8.727221 7.824824 6.431476 8.037327 9.165426 8.610442 4.616350 3.113386 2.582980 2.534692 3.093205 1.775131 0.000000 6.005981 7.783933 8.469823 10.143066 9.289416 7.268318 9.156110 8.196088 9.747306 8.855318 10.465273 4.770890 3.537199 2.203659 1.105538 7.160246 8.379711 11.115880 9.754908 7.333301 9.665315 9.131087 7.392217 8.738622 10.611020 9.736222 8.131863 9.790235 11.291168 10.933829 6.085603 4.912974 4.934917 3.832381 3.813376 2.530509 2.526919 0.000000 5.227278 7.405487 7.559554 9.549729 8.654709 6.583139 8.789196 7.802434 8.920923 7.955555 9.864668 4.273547 2.842966 2.198016 1.106497 7.012380 7.277242 10.549315 9.131646 6.679349 9.462692 8.788631 6.994545 8.532697 9.669673 8.924613 7.179649 8.778037 10.567354 10.486324 5.024981 4.453977 4.807589 3.187409 2.609692 2.545573 3.107706 1.787292 0.000000 5.222343 7.137022 7.662175 9.458050 8.225996 6.626309 8.627817 7.252021 9.068042 7.775008 9.547813 4.276087 2.836527 2.197747 1.106302 6.670522 7.594299 10.503636 8.544611 6.950479 9.144880 8.804618 6.316533 7.831362 9.847333 9.245946 6.923312 8.660431 10.306176 10.033498 5.258647 4.799879 4.465183 2.630907 3.150406 3.107742 2.548770 1.787454 1.785728 0.000000 C14H25N 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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,12,11,7,9,8,10,4,5,2,3,6,1/E:(6,7,8,9)(10,11)(12,13)/rA:40NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s12;s13;s14;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4911950 0.2612633 0.2598746 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= 9870 NPrTT= 48595 LenC2= 9071 LenP2D= 30041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.43D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -602.028725093634 -602.107705510512 -0.078980416878 -602.395806259976 -0.288100749464 -602.399176661974 -0.003370401998 -602.402673090780 -0.003496428806 -602.402706549382 -0.000033458602 -602.402718295801 -0.000011746420 -602.402736738454 -0.000018442652 -602.402738163804 -0.000001425351 -602.402738092340 0.000000071465 -602.402738270208 -0.000000177868 -602.402738271934 -0.000000001726 -602.402738272211 -0.000000000277 -602.402738272222 -0.000000000011 -602.402738272 14 5.990164906878e+02 -3.550660765283e+03 1.272773532590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217020. IVT= 141770 IEndB= 141770 NGot= 4160749568 MDV= 3958592749 LenX= 3958592749 LenY= 3958552308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086816. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.30D+02 1.88D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 9.51D+00 4.26D-01. 120 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.37D-02 8.33D-03. 119 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 2.76D-06 1.16D-04. 50 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 1.01D-10 7.28D-07. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 5.11D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 532 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.194 0.565 134.813 -0.986 0.295 131.984 237.716 0.089 230.799 -0.499 1.164 226.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910.200S Sat May 6 07:46:38 2017 -13.96682 -9.91069 -9.90761 -9.88995 -9.88869 -9.88796 -9.88555 -9.88440 -9.88361 -9.88011 -9.87894 -9.87830 -9.87584 -9.87300 -9.86965 -0.81565 -0.76699 -0.70870 -0.68212 -0.67955 -0.67256 -0.63106 -0.58492 -0.57700 -0.54835 -0.52013 -0.50958 -0.50735 -0.50150 -0.45252 -0.42170 -0.40779 -0.39851 -0.39420 -0.39146 -0.38517 -0.36850 -0.36420 -0.35237 -0.34690 -0.34038 -0.33428 -0.33321 -0.33187 -0.32208 -0.30613 -0.29615 -0.28584 -0.27883 -0.27587 -0.27396 -0.27156 -0.27047 -0.26574 -0.23219 -0.23085 -0.22866 -0.15767 0.07183 0.08612 0.09057 0.09563 0.10946 0.11200 0.11254 0.11850 0.11921 0.13235 0.13540 0.13936 0.14598 0.15020 0.15292 0.15837 0.16847 0.17048 0.17190 0.17675 0.18059 0.18234 0.18709 0.19493 0.20051 0.20459 0.20934 0.21153 0.21409 0.21859 0.22331 0.22889 0.23404 0.23595 0.24142 0.24297 0.24966 0.25327 0.25936 0.27175 0.28043 0.28408 0.28656 0.29401 0.30313 0.30607 0.31522 0.32003 0.32398 0.33271 0.33347 0.35530 0.36223 0.36625 0.38021 0.38295 0.40000 0.40831 0.41962 0.43683 0.44068 0.45546 0.46553 0.47133 0.48388 0.48674 0.49647 0.49994 0.50879 0.51654 0.52177 0.52618 0.53918 0.54837 0.55451 0.58448 0.59579 0.65192 0.67335 0.69641 0.72300 0.73001 0.76114 0.80436 0.80728 0.81287 0.84333 0.85875 0.87827 0.89361 0.93522 0.95569 0.96726 0.98883 0.99340 1.01130 1.02372 1.02716 1.03512 1.05844 1.07783 1.08221 1.08657 1.09534 1.10771 1.11686 1.14331 1.15617 1.16689 1.17327 1.18683 1.19209 1.20085 1.20894 1.22271 1.24262 1.25479 1.27235 1.29064 1.30710 1.37010 1.38451 1.42175 1.48611 1.49371 1.51125 1.66145 22.45090 22.51635 22.59348 22.61231 22.61454 22.61948 22.65000 22.67221 22.68910 22.69353 22.69773 22.70041 22.70734 22.72519 31.58157 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.361375 -0.141166 -0.178077 -0.081650 -0.088102 -0.027580 -0.470680 -0.442060 -0.468474 -0.450051 -0.456318 -0.349696 -0.379891 -0.342260 -0.691622 0.204216 0.183605 0.190521 0.191111 0.182729 0.193896 0.195950 0.219331 0.184268 0.193626 0.197642 0.215735 0.185164 0.191920 0.192292 0.234916 0.169116 0.200109 0.209244 0.172895 0.191782 0.193582 0.215377 0.208538 0.211437 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 N C C C C C C C C C C C C C C -0.126459 0.063050 0.005528 0.108871 0.103010 0.155149 -0.080834 -0.038460 -0.077206 -0.049152 -0.072107 0.019529 0.002249 0.043104 -0.056271 0.00000 -1.58495177e-01 6.81069583e-02 -3.34346871e-01 1.76194025e+02 5.65166528e-01 1.34813397e+02 -9.85530895e-01 2.94874282e-01 1.31984126e+02 -13.6322 -0.0007 -0.0004 -0.0002 6.5809 20.1490 38.9723 52.5048 62.2255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5178 52.2769 61.8300 108.0606 112.2271 167.8526 208.9466 230.3584 233.3145 293.6322 305.1461 351.1848 368.3183 393.9073 416.9948 419.9284 428.0607 479.0920 547.1896 620.4772 628.6001 653.4664 696.9282 737.6869 758.7291 791.3674 800.6915 811.5219 811.9714 866.0869 868.5961 890.0114 904.7570 915.6466 932.7038 942.9374 961.4678 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