Gaussian 09 GINC-KIMIK2070 CBGUSER 000106587 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,18,3,1,2/CRV:15.3,18.1/rA:49OO1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s1s2s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18546.inp" -scrdir="/scratch/" chk=000106587.chk nprocshared=4 mem=3GB #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 000106587 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 49 18 14 17 43 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 40 16 41 42 44 45 46 18 47 48 1.3573 0.981 1.2245 1.4592 1.4557 1.0201 1.5325 1.5321 1.0975 1.0974 1.5306 1.0969 1.0969 1.5309 1.097 1.0971 1.532 1.0969 1.097 1.5308 1.0965 1.0964 1.5305 1.0972 1.097 1.532 1.097 1.0974 1.5303 1.0967 1.0966 1.5285 1.0978 1.0976 1.5286 1.0969 1.0968 1.0968 1.0966 1.5204 1.0962 1.0962 1.0946 1.0947 1.0945 1.5037 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 14 14 17 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 3 3 3 12 12 39 13 13 13 16 16 41 15 15 15 44 44 45 3 3 3 18 18 47 1 1 2 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 49 17 43 43 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 40 39 40 40 16 41 42 41 42 42 44 45 46 45 46 46 18 47 48 47 48 48 2 17 17 111.9035 110.8627 109.3234 109.5724 115.812 108.4064 108.7726 108.678 108.4555 106.3112 113.3119 108.9878 109.0129 109.151 109.379 106.7907 113.5005 108.8369 108.8698 109.486 109.173 106.7529 113.2635 109.219 109.1207 109.1465 109.0914 106.7959 111.1513 109.4376 109.7443 109.6784 109.5341 107.2106 113.3032 108.8285 109.1923 109.3409 109.1889 106.7797 113.3954 109.4096 109.0663 109.16 108.8316 106.763 111.2169 109.3984 109.5693 109.5304 109.8462 107.1907 113.2912 108.7576 108.9036 109.3383 109.6203 106.7154 111.3356 109.6789 109.4767 109.4527 109.6737 107.1284 110.1456 110.3211 110.0465 109.2042 109.1451 107.9347 111.4793 109.8564 109.8646 109.0877 109.2193 107.2325 110.998 111.0127 110.2541 108.312 108.0803 108.0773 108.6569 110.8756 110.67 108.3442 108.0162 110.1883 123.207 112.9435 123.8205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 17 17 17 43 43 43 14 14 14 43 43 43 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 13 13 13 41 41 41 42 42 42 3 3 47 47 48 48 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 2 17 12 39 40 12 39 40 18 47 48 18 47 48 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 3 39 40 3 39 40 3 39 40 16 41 42 16 41 42 16 41 42 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2 0.7113 178.8215 -178.372 -57.7427 61.2486 -57.4718 63.1575 -177.8512 -179.7065 61.3277 -61.2637 59.5406 -59.4252 177.9834 177.676 55.937 -60.275 -59.9202 178.3408 62.1288 55.2772 -66.4618 177.3262 176.5304 -61.2835 54.7218 54.2706 176.4567 -67.538 -60.903 61.2831 177.2885 179.6994 -58.4334 57.9736 -58.653 63.2142 179.6212 57.8548 179.722 -63.871 178.6993 -60.0073 57.3817 56.8742 178.1676 -64.4435 -59.6611 61.6323 179.0212 -179.0171 59.1217 -57.0879 59.0752 -62.7861 -178.9956 -57.2749 -179.1361 64.6543 177.0675 -60.8192 55.6246 55.9152 178.0285 -65.5276 -61.4919 60.6214 177.0653 -177.0192 -55.8948 61.3455 -55.4448 65.6796 -177.0801 61.0497 -177.8259 -60.5856 -176.8041 -55.0049 60.9309 60.9438 -177.257 -61.3212 -55.2298 66.5693 -177.4949 178.4453 57.1532 -60.121 57.3983 -63.8938 178.8321 -60.0809 178.627 61.3529 179.6127 58.3146 -59.4664 58.139 -63.1591 179.0599 -58.5221 -179.8201 62.3989 178.6255 57.5786 -60.1562 -59.9504 179.0027 61.2679 57.3066 -63.7403 178.5249 60.211 -60.3163 179.9445 -178.2946 61.1781 -58.5611 -61.3824 178.0903 58.3511 -178.2568 -0.16 -57.7132 120.3836 61.6383 -120.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 9767 LenP2D= 30181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.08D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00321 0.00337 0.00344 0.00349 0.00355 0.00361 0.00362 0.00364 0.00371 0.00387 0.00412 0.00496 0.00585 0.00890 0.01808 0.02271 0.03435 0.03441 0.03444 0.03445 0.03445 0.03452 0.03457 0.03465 0.03477 0.03506 0.03549 0.04197 0.04358 0.04699 0.04796 0.04799 0.04801 0.04802 0.04803 0.04810 0.04812 0.04819 0.04832 0.04873 0.05432 0.05539 0.05602 0.05678 0.06347 0.08383 0.08410 0.08438 0.08448 0.08449 0.08458 0.08460 0.08461 0.08466 0.08469 0.08482 0.09094 0.09679 0.12075 0.12259 0.12264 0.12275 0.12289 0.12293 0.12294 0.12298 0.12298 0.12300 0.12303 0.12307 0.12750 0.14052 0.15779 0.16000 0.16010 0.16103 0.20681 0.21675 0.21890 0.21905 0.21908 0.21909 0.21910 0.21912 0.21914 0.21958 0.22072 0.22184 0.22413 0.23193 0.24526 0.27148 0.29169 0.29216 0.29251 0.29302 0.29343 0.29363 0.29380 0.29434 0.29513 0.29661 0.29818 0.30869 0.31991 0.33288 0.33906 0.33930 0.33960 0.33966 0.33980 0.33991 0.34003 0.34013 0.34016 0.34017 0.34023 0.34023 0.34025 0.34031 0.34032 0.34041 0.34048 0.34061 0.34069 0.34085 0.34091 0.34101 0.34108 0.34231 0.34249 0.34277 0.34315 0.34770 0.36596 0.39109 0.44429 0.45668 0.51937 0.95124 RFO step: Lambda=-5.55630926D-08. 1 2 3 0.00080301 0.00000107 0.00000000 0.00000047 0.00000006 0.00000006 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 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 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 2.64289 1.88163 2.36279 2.78354 2.76135 1.94335 2.92037 2.92028 2.09805 2.09811 2.92035 2.09817 2.09825 2.92022 2.09814 2.09826 2.92044 2.09822 2.09813 2.92037 2.09792 2.09759 2.92057 2.09817 2.09824 2.91905 2.09788 2.09806 2.92053 2.09832 2.09824 2.91142 2.09949 2.09235 2.92147 2.09827 2.09832 2.12034 2.09647 2.91806 2.09625 2.09635 2.09109 2.09109 2.08948 2.86756 2.12313 2.09155 1.90875 2.01490 1.99160 1.95762 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-2.46897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000011 0.006159 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.614080e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 49 18 14 17 43 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 40 16 41 42 44 45 46 18 47 48 1.3986 0.9957 1.2503 1.473 1.4612 1.0284 1.5454 1.5453 1.1102 1.1103 1.5454 1.1103 1.1103 1.5453 1.1103 1.1104 1.5454 1.1103 1.1103 1.5454 1.1102 1.11 1.5455 1.1103 1.1103 1.5447 1.1102 1.1102 1.5455 1.1104 1.1103 1.5407 1.111 1.1072 1.546 1.1104 1.1104 1.122 1.1094 1.5442 1.1093 1.1093 1.1066 1.1066 1.1057 1.5174 1.1235 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 14 14 17 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 3 3 3 12 12 39 13 13 13 16 16 41 15 15 15 44 44 45 3 3 3 18 18 47 1 1 2 1 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 49 17 43 43 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 40 39 40 40 16 41 42 41 42 42 44 45 46 45 46 46 18 47 48 47 48 48 2 17 17 109.3631 115.4452 114.1106 112.1635 113.3435 109.2713 109.2382 109.2672 109.2634 106.2095 113.3766 109.2292 109.2806 109.2415 109.2559 106.2069 113.3422 109.235 109.2581 109.2222 109.3159 106.2204 113.3664 109.2592 109.2627 109.2431 109.2573 106.2023 113.2826 109.2901 109.2661 109.2588 109.2669 106.234 113.3703 109.2449 109.2687 109.2482 109.2594 106.1991 113.0591 109.167 109.1978 109.2877 109.5964 106.3082 113.3904 109.2569 109.2566 109.2447 109.242 106.1986 112.9415 109.2619 110.1153 109.1608 108.5799 106.5776 113.3485 109.3209 109.3314 109.1889 109.2051 106.1968 110.9703 112.5099 108.4297 109.1805 109.2491 106.3537 113.0022 109.1375 109.1241 109.5514 109.567 106.2319 110.9537 110.9555 111.5831 107.5748 107.8018 107.8008 110.6087 113.9601 111.3788 106.0183 108.7593 105.801 122.6195 111.3331 126.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 17 17 17 43 43 43 14 14 14 43 43 43 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 13 13 13 41 41 41 42 42 42 3 3 47 47 48 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 18 18 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 2 17 12 39 40 12 39 40 18 47 48 18 47 48 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 3 39 40 3 39 40 3 39 40 16 41 42 16 41 42 16 41 42 44 45 46 44 45 46 44 45 46 1 2 1 2 1 -1.0383 177.1871 -179.9655 -57.3024 60.0435 -47.8482 74.8149 -167.8392 165.1497 45.8272 -73.7739 32.1267 -87.1958 153.2031 -179.695 58.2315 -57.5653 -57.5804 -179.6539 64.5492 58.2194 -63.8542 -179.651 -179.1079 -57.0785 58.7252 58.7752 -179.1953 -63.3917 -57.0363 64.9932 -179.2032 -179.5784 -57.4878 58.3103 -57.5117 64.5788 -179.623 58.2783 -179.6312 -63.833 -179.2713 -57.1954 58.6598 58.6921 -179.232 -63.3768 -57.1366 64.9393 -179.2055 -179.8933 58.0174 -57.7722 58.0072 -64.0821 -179.8717 -57.7789 -179.8683 64.3422 -178.4809 -56.6084 59.229 59.4257 -178.7018 -62.8643 -56.4125 65.4601 -178.7025 -179.8988 -57.7915 57.9975 -57.8114 64.296 -179.915 57.9749 -179.9178 -64.1287 -178.7754 -57.0764 59.6578 59.4199 -178.8811 -62.1469 -56.7084 64.9906 -178.2752 179.9289 57.8753 -57.989 57.8148 -64.2389 179.8968 -57.9593 179.9871 64.1228 -179.4681 55.9616 -59.9663 58.7759 -65.7944 178.2777 -57.0384 178.3913 62.4634 179.8999 57.7497 -57.9395 -57.9729 179.8769 64.1877 57.7476 -64.4027 179.9082 59.5951 -59.9354 179.8298 -178.4869 61.9826 -58.2522 -62.317 178.1525 57.9177 162.9483 -18.8997 -73.0408 105.1112 40.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,18,3,1,2/CRV:15.3,18.1/rA:49OO1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s1s2s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272004 0.000000 3.626758 2.675537 0.000000 11.162544 9.977265 7.568475 0.000000 12.441573 11.383881 8.898410 1.532516 0.000000 9.851644 8.850065 6.319507 1.532140 2.596308 0.000000 13.717925 12.511564 10.126212 2.558853 1.530566 3.952514 0.000000 8.612454 7.437953 5.008841 2.561600 3.954308 1.530918 5.119350 0.000000 14.996151 13.896204 11.444020 3.929705 2.557714 5.153499 1.532004 6.467036 0.000000 7.332314 6.429140 3.829425 3.909214 5.121569 2.525501 6.440406 1.530764 7.678836 0.000000 16.272633 15.052512 12.683069 5.117006 3.927342 6.479523 2.558250 7.676996 1.530509 8.986609 0.000000 6.060440 4.947817 2.449847 5.120194 6.468131 3.907586 7.678470 2.559789 9.006248 1.531971 10.236018 0.000000 17.521586 16.398033 13.965402 6.424978 5.083077 7.678535 3.906707 8.977596 2.525810 10.203982 1.530348 11.524561 0.000000 4.781691 4.130269 1.459198 6.436144 7.673550 5.079372 8.982434 3.926035 10.230972 2.556340 11.533209 1.528465 12.756599 0.000000 18.796502 17.571824 15.208673 7.641453 6.410046 8.985884 5.082761 10.201956 3.885337 11.500959 2.525993 12.761211 1.528564 14.051176 0.000000 20.041199 18.899769 16.481963 8.930971 7.602824 10.197989 6.391555 11.488470 5.045705 12.723415 3.878944 14.039301 2.519900 15.276369 1.520357 0.000000 2.386332 2.410427 1.455744 8.815108 10.069547 7.477262 11.367044 6.279003 12.626180 4.955683 13.920078 3.752615 15.151952 2.400301 16.440898 17.671847 0.000000 1.357286 1.224485 2.404339 9.969336 11.297928 8.716659 12.525793 7.409693 13.844440 6.213641 15.081448 4.852362 16.366151 3.715939 17.607385 18.882820 1.503704 0.000000 11.197168 9.896786 7.608231 1.097544 2.148351 2.151538 2.786939 2.750955 4.208534 4.182533 5.230982 5.206252 6.610460 6.587279 7.732554 9.073533 8.902256 9.973859 0.000000 11.308786 10.010474 7.693952 1.097387 2.152972 2.148542 2.756530 2.798815 4.193984 4.197664 5.209341 5.268011 6.577436 6.646270 7.688781 9.031302 8.990597 10.078516 1.756531 0.000000 12.545234 11.604409 9.055953 2.155362 1.096868 2.812728 2.155751 4.256031 2.786516 5.239462 4.217767 6.663808 5.189722 7.766586 6.576920 7.666252 10.160298 11.443941 3.052718 2.514677 0.000000 12.473888 11.525202 9.008253 2.155677 1.096857 2.845611 2.158666 4.241947 2.783854 5.258067 4.207419 6.637943 5.204073 7.747136 6.593123 7.687659 10.112736 11.377366 2.480264 3.055914 1.761055 0.000000 9.958193 9.094416 6.509230 2.153193 2.850587 1.097008 4.248787 2.160458 5.300698 2.737261 6.679197 4.190323 7.778519 5.197341 9.127183 10.273733 7.576665 8.875806 3.053162 2.472354 2.626485 3.218780 0.000000 9.878535 9.032009 6.461947 2.153649 2.801928 1.097051 4.241787 2.156478 5.266388 2.754708 6.661815 4.170034 7.760280 5.165346 9.126240 10.264633 7.516608 8.810062 2.518832 3.051603 3.086802 2.609379 1.760892 0.000000 13.816175 12.523201 10.202411 2.787124 2.156681 4.216123 1.096945 5.231462 2.157012 6.600809 2.790843 7.762081 4.187162 9.113564 5.193956 6.562819 11.482416 12.594086 3.124368 2.532616 2.499684 3.061834 4.394932 4.748033 0.000000 13.747898 12.444885 10.156030 2.782032 2.155433 4.235320 1.096964 5.215332 2.156317 6.612430 2.776020 7.735626 4.208460 9.093770 5.216618 6.591401 11.437033 12.529582 2.559780 3.063834 3.058909 2.506007 4.771242 4.451253 1.761261 0.000000 8.676575 7.368255 5.100899 2.806205 4.225032 2.159489 5.240168 1.096539 6.630418 2.162429 7.750410 2.776234 9.099901 4.190984 10.264468 11.587436 6.419928 7.442785 2.545847 3.162248 4.766522 4.389895 3.064635 2.492960 5.437741 5.104997 0.000000 8.783091 7.450743 5.173350 2.790576 4.250870 2.163277 5.230414 1.096367 6.647783 2.160459 7.750054 2.817104 9.104289 4.249764 10.250254 11.583618 6.507911 7.533223 3.053509 2.580217 4.481644 4.777081 2.520703 3.064566 5.111338 5.366459 1.765177 0.000000 15.088211 14.082110 11.572128 4.213985 2.785664 5.270385 2.153077 6.659631 1.097159 7.763146 2.158352 9.152480 2.724489 10.306583 4.144835 5.132418 12.704561 13.969291 4.736533 4.390143 2.564365 3.112068 5.188042 5.429802 2.492379 3.056996 6.991777 6.799742 0.000000 15.016014 14.006569 11.523075 4.206527 2.775460 5.275978 2.157639 6.640706 1.096998 7.763126 2.156283 9.122521 2.766822 10.278943 4.188084 5.179049 12.653451 13.902817 4.384526 4.716797 3.098180 2.550449 5.498247 5.158624 3.060626 2.509454 6.732251 6.990358 1.761276 0.000000 7.484087 6.756157 4.140013 4.190289 5.261785 2.767655 6.624159 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1.778260 0.000000 17.811918 16.738971 14.204583 6.691692 5.285253 7.828484 4.254850 9.206303 2.812828 10.389719 2.181036 11.744338 1.110356 12.949216 2.179761 2.803752 15.422995 16.647881 7.044264 6.812642 5.163873 5.468740 7.741200 7.961238 4.446670 4.788825 9.467237 9.290840 2.583694 3.136575 10.315688 10.499104 2.536767 3.096219 11.952021 11.820258 0.000000 17.824541 16.666133 14.219229 6.696025 5.286334 7.830213 4.256671 9.214559 2.813893 10.392458 2.181192 11.757791 1.110384 12.953585 2.179992 2.802247 15.431176 16.626558 6.823316 7.046610 5.460048 5.171696 7.940240 7.758658 4.790381 4.449782 9.312123 9.471521 3.135938 2.586425 10.463711 10.344398 3.096399 2.536085 11.840036 11.972975 1.775854 0.000000 5.109111 4.556145 2.166593 6.660331 7.798999 5.255575 9.177442 4.226955 10.362329 2.786773 11.723841 2.183683 12.933917 1.122035 14.283937 15.502682 2.782188 4.084116 6.779990 7.013303 7.928502 7.717511 5.446035 5.130540 9.436066 9.264390 4.417124 4.764661 10.459215 10.302787 3.120876 2.544917 11.927335 11.791684 2.546225 3.092755 13.012218 12.889196 0.000000 5.057724 4.844032 2.105632 6.696162 7.828320 5.285375 9.212763 4.257083 10.390850 2.814556 11.757600 2.175168 12.961959 1.109402 14.316136 15.530452 2.733477 4.179863 7.049025 6.823960 7.750169 7.943758 5.172841 5.455594 9.306835 9.473379 4.791062 4.449967 10.330348 10.478828 2.598532 3.135872 11.831751 11.962871 3.090857 2.507194 12.914028 13.035466 1.786258 0.000000 19.091581 17.708638 15.435102 7.826332 6.689176 9.206379 5.281109 10.390840 4.251518 11.751461 2.808175 12.958853 2.178300 14.300048 1.109287 2.182077 16.749721 17.820525 7.747145 7.949943 7.038442 6.814777 9.458952 9.299544 5.459906 5.162860 10.331491 10.487854 4.785155 4.445765 11.943868 11.824749 3.129753 2.579926 12.911686 13.056268 3.093495 2.534449 14.336713 14.481979 0.000000 19.081109 17.778742 15.422979 7.824012 6.689307 9.205997 5.281045 10.384895 4.251559 11.750183 2.809471 12.948021 2.178168 14.297270 1.109343 2.182320 16.743416 17.841804 7.943913 7.745118 6.812088 7.043354 9.293475 9.469950 5.163017 5.459298 10.472974 10.326653 4.443389 4.786797 11.815453 11.961194 2.580129 3.133770 13.015903 12.917972 2.532556 3.093594 14.448369 14.373873 1.774575 0.000000 3.887569 2.401715 1.028377 7.687927 9.086357 6.571140 10.254673 5.139867 11.631733 4.141389 12.828315 2.667127 14.191081 2.113011 15.405255 16.751923 2.080048 2.512658 7.633654 7.761530 9.328418 9.219611 6.908526 6.746278 10.307365 10.216361 5.051009 5.258635 11.819274 11.738956 4.667497 4.400637 12.869968 12.797955 2.473654 2.904982 14.345682 14.282059 2.615426 2.992498 15.376721 15.437302 0.000000 20.419827 19.308762 16.803801 9.240954 7.861470 10.424165 6.723718 11.784762 5.316902 12.993410 4.283620 14.336537 2.841902 15.556955 2.197965 1.106557 18.032137 19.245212 9.499489 9.328136 7.779493 7.987622 10.356817 10.526585 6.845981 7.073385 11.990215 11.850124 5.199312 5.496274 12.931294 13.083757 4.474155 4.814000 14.507987 14.400594 2.615620 3.161392 15.607186 15.529647 3.108301 2.549411 16.920429 0.000000 20.432216 19.245946 16.817430 9.245166 7.864033 10.427179 6.725824 11.792367 5.319538 12.997245 4.284392 14.348775 2.844586 15.562193 2.197991 1.106559 18.040658 19.227763 9.336429 9.501804 7.982679 7.788630 10.509419 10.375561 7.075490 6.847340 11.868121 11.993787 5.499161 5.203385 13.052361 12.961253 4.814957 4.471962 14.416137 14.527731 3.168212 2.616982 15.506092 15.633242 2.546988 3.108452 16.867039 1.785608 0.000000 21.238005 19.968190 17.587361 9.945273 8.673818 11.251110 7.363231 12.526997 6.100562 13.829442 4.782080 15.104108 3.540715 16.399027 2.205263 1.105704 18.869595 20.007081 10.022586 10.021468 8.788900 8.795157 11.335274 11.349102 7.466095 7.466549 12.589236 12.587829 6.266476 6.268847 13.890997 13.913176 4.938841 4.940111 15.156779 15.169730 3.819595 3.820023 16.445038 16.475194 2.532014 2.530179 17.607128 1.787505 1.787496 0.000000 2.738729 3.053850 2.175069 9.133504 10.318195 7.751492 11.681933 6.614053 12.891702 5.201719 14.243228 4.181334 15.468814 2.724788 16.811608 18.041014 1.123511 2.122691 9.236779 9.379365 10.403041 10.269516 7.866059 7.683102 11.874541 11.763034 6.757489 6.950181 12.958379 12.854511 5.368935 5.098738 14.401595 14.309552 4.410576 4.682756 15.524946 15.440793 2.556100 3.002186 16.864818 16.942923 2.679669 18.128283 18.057682 18.979641 0.000000 2.527568 3.253527 2.130577 9.260786 10.471285 7.906811 11.814670 6.727488 13.042996 5.359680 14.378417 4.254442 15.618883 2.881518 16.947984 18.190346 1.106799 2.146598 9.508045 9.318624 10.423419 10.588299 7.848442 8.059688 11.860287 12.010912 7.060708 6.804400 13.002451 13.138316 5.279603 5.587065 14.416104 14.540145 4.758918 4.354705 15.585528 15.701490 3.315811 2.691089 17.082142 16.976824 2.965822 18.200621 18.302257 19.119800 1.778899 0.000000 0.995717 2.405450 4.396825 12.026459 13.365970 10.796479 14.608317 9.446161 15.940138 8.236247 17.190615 6.872772 18.517178 5.703754 19.773203 21.089632 3.276352 1.967444 12.047874 12.069677 13.482605 13.459461 10.946518 10.906372 14.642341 14.627863 9.468929 9.504962 16.035550 16.021034 8.440377 8.373160 17.219266 17.207374 6.896720 6.947404 18.599835 18.589856 5.932703 5.963432 19.784519 19.795291 4.439325 21.200275 21.192561 21.971272 3.602065 3.484912 0.000000 3.6002418 0.0466843 0.0463126 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= 208 209 210 211 213 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 9696 LenP2D= 29883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.12D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 208 209 209 209 210 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -793.752689520890 -793.952284451218 -0.199594930328 -794.148146272485 -0.195861821267 -792.559028237978 1.589118034507 -794.124379708904 -1.565351470926 -794.313334515756 -0.188954806853 -794.313274428741 0.000060087015 -794.313925537901 -0.000651109160 -794.313932190674 -0.000006652773 -794.314196855061 -0.000264664387 -794.314197271238 -0.000000416177 -794.314197299151 -0.000000027913 -794.314197703295 -0.000000404144 -794.314197762453 -0.000000059158 -794.314197762908 -0.000000000456 -794.314197762917 -0.000000000008 -794.314197763 16 7.912325816727e+02 -4.215857583961e+03 1.446981610529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197244 IEndB= 197244 NGot= 402653184 MDV= 402531387 LenX= 402531387 LenY= 402472382 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. -1.76645213e-02 -7.65935419e-01 -4.46564412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016853510 -0.028034441 -0.000981179 0.004224681 0.040358067 -0.000651812 -0.001139605 -0.002753477 0.009805742 -0.000076925 0.002906892 -0.000030453 0.004086504 -0.000033330 0.001155647 -0.006473875 0.001698636 -0.000504313 0.000324925 -0.002844934 -0.001301018 -0.000365181 -0.006611499 0.000887800 0.004304586 0.005120128 0.000522240 0.004023053 0.002879462 -0.002195066 0.003232315 -0.009626214 0.000596174 -0.003996122 -0.001766623 0.002641891 0.000856438 0.011382977 0.000411077 -0.010301211 0.007891583 0.003223009 -0.000969776 -0.005727928 -0.000998989 -0.006657277 0.002232989 0.000319447 0.002077053 0.009626261 0.001905920 -0.015098106 -0.009527334 -0.000813168 0.000502481 0.006346193 -0.005846526 -0.000486688 0.005573643 0.006551480 -0.000777620 -0.006653589 0.005657075 -0.000502233 -0.005288744 -0.006710843 0.000703262 -0.005853183 0.005965541 0.000793335 -0.005762018 -0.006235156 0.000094112 0.005014149 0.006622078 0.000483147 0.006461712 -0.005547885 0.000347709 0.005491353 -0.006034837 -0.000172300 0.005800196 0.005866447 -0.000961107 -0.005946513 0.005539121 -0.000046468 -0.005083315 -0.006517685 -0.000707960 -0.005113916 0.006224977 -0.001218985 -0.006102149 -0.005881872 -0.000201719 0.005218018 0.006252194 -0.000259369 0.005622582 -0.005607130 0.000689548 0.005469317 -0.006408449 0.003249370 0.003939182 0.004304479 0.000045479 -0.005473231 0.005497348 -0.000515664 -0.004927720 -0.006279061 -0.004696609 -0.012824017 -0.009811159 0.001970126 -0.004097666 0.005517400 0.001594883 0.006073522 -0.005113765 0.001552800 0.005085609 0.006029385 0.001023893 0.011424466 -0.002539230 -0.001060171 -0.005432794 0.004963073 -0.000955351 -0.004389946 -0.005772093 -0.008116380 0.002105972 0.000176035 0.005850002 -0.015080470 -0.007589878 -0.001055860 -0.006914544 0.002775804 0.007929351 0.008146686 -0.000039819 0.040358067 0.006708235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.329831556804 -794.329852638712 -0.000021081908 -794.329852486097 0.000000152615 -794.329852839971 -0.000000353875 -794.329852842008 -0.000000002037 -794.329852850645 -0.000000008637 -794.329852850961 -0.000000000316 -794.329852850986 -0.000000000025 -794.329852851 8 7.900994608126e+02 -4.184190453948e+03 1.431812385520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197244 IEndB= 197244 NGot= 402653184 MDV= 402531387 LenX= 402531387 LenY= 402472382 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 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 -18.818428 -18.775523 -13.980002 -10.045315 -9.943226 -9.918103 -9.888449 -9.887905 -9.884876 -9.884231 -9.883678 -9.882723 -9.882283 -9.881885 -9.881746 -9.881555 -9.881455 -9.876238 -1.024845 -0.945400 -0.827451 -0.729901 -0.721415 -0.707470 -0.690334 -0.671841 -0.649150 -0.621287 -0.590684 -0.560743 -0.546243 -0.532039 -0.514369 -0.510428 -0.504814 -0.502849 -0.461441 -0.438141 -0.427375 -0.424667 -0.419975 -0.408051 -0.399855 -0.392577 -0.381384 -0.376223 -0.372834 -0.365816 -0.357738 -0.354814 -0.347055 -0.342870 -0.337702 -0.329127 -0.321262 -0.316468 -0.307992 -0.301522 -0.295198 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1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85937 0.95536 0.88693 0.99004 1.19705 1.25693 0.20482 0.42671 0.50189 1.13255 0.85916 0.97813 0.85223 1.30053 1.05083 1.02184 0.46009 0.22373 0.36159 1.15928 0.83111 0.82728 0.74560 0.88562 0.96391 1.21744 0.07875 0.17493 0.42942 1.17431 0.81421 0.72344 0.61923 0.85915 0.87765 0.91425 0.04977 0.14302 0.21124 1.17431 0.81421 0.72344 0.61898 0.85936 0.87757 0.91384 0.04989 0.14372 0.21047 1.17431 0.81421 0.72336 0.61950 0.85933 0.87775 0.91392 0.04980 0.14420 0.20884 1.17431 0.81421 0.72351 0.61883 0.85933 0.87754 0.91397 0.04964 0.14345 0.21015 1.17431 0.81421 0.72350 0.61982 0.85826 0.87774 0.91546 0.04748 0.14118 0.21044 1.17431 0.81421 0.72357 0.61848 0.85929 0.87748 0.91387 0.04929 0.14375 0.20774 1.17430 0.81423 0.72317 0.61870 0.85812 0.87902 0.91561 0.05118 0.14346 0.19460 1.17431 0.81422 0.72386 0.61777 0.85959 0.87745 0.91382 0.04645 0.14380 0.20157 1.17429 0.81420 0.72366 0.62238 0.85590 0.87795 0.92440 0.06452 0.14163 0.19858 1.17432 0.81423 0.72488 0.61175 0.85868 0.87675 0.91349 0.04044 0.13924 0.19965 1.17435 0.81426 0.73166 0.61773 0.81606 0.87420 0.93224 0.02762 0.12975 0.24211 1.17431 0.81428 0.72449 0.60698 0.85278 0.87951 0.91619 0.04661 0.14331 0.19823 1.17427 0.81436 0.72499 0.68406 0.88239 0.90035 0.91555 0.16634 0.20093 0.23349 1.17427 0.81426 0.73462 0.62902 0.81626 0.89089 0.95532 0.04118 0.12241 0.22825 1.17470 0.81396 0.81264 0.23456 0.84197 0.85331 0.72026 0.10595 0.10043 0.16382 0.51392 0.29207 0.51387 0.29199 0.51392 0.29271 0.51393 0.29275 0.51387 0.29274 0.51390 0.29309 0.51387 0.29307 0.51390 0.29295 0.51381 0.29294 0.51373 0.29090 0.51382 0.29442 0.51381 0.29447 0.51354 0.29585 0.51368 0.29627 0.51366 0.29701 0.51369 0.29693 0.51323 0.30073 0.51201 0.26749 0.51357 0.29887 0.51355 0.29897 0.51286 0.30608 0.51613 0.27754 0.51421 0.29105 0.51418 0.29105 0.49659 0.21872 0.51096 0.27947 0.51097 0.27948 0.51143 0.27369 0.50359 0.27948 0.50834 0.23701 0.47247 0.14549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.411468 -0.240670 -0.313329 -0.386256 -0.385789 -0.385205 -0.384941 -0.382397 -0.381989 -0.372398 -0.372841 -0.397511 -0.353434 -0.359962 -0.356697 -0.696740 -0.406477 0.178394 0.194006 0.194136 0.193364 0.193314 0.193392 0.193005 0.193062 0.193144 0.193258 0.195370 0.191757 0.191712 0.190616 0.190054 0.189328 0.189381 0.186046 0.220497 0.187559 0.187475 0.181066 0.206331 0.194746 0.194770 0.284691 0.209570 0.209559 0.214872 0.216938 0.254652 0.382040 0.00000 -1.93808209e-02 -5.93851200e-01 -2.13163186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0493 -1.5094 -0.5418 1.6045 -108.7022 -119.6004 -114.1685 -10.0361 -3.2289 0.5186 5.4548 -5.4433 -0.0115 -10.0361 -3.2289 0.5186 350.0532 0.2413 4.7180 5.9407 -39.3249 -17.3883 23.8997 -0.4940 4.6544 9.8544 -25523.1019 -475.4465 -223.5531 -153.8957 -131.8918 -25.0821 14.8901 24.4800 15.2924 -5141.9157 -4781.1439 -103.9015 102.1377 32.2022 -2.2946 0 -794.3298529 7.296E-9 2.547E-5 4.0555191,-4.0469832,-0.0085359,-7.4615733,-2.4006192,0.3855929 C01 [X(C15H31N1O2)] -0.0193808 -0.5938512 -0.2131632 @ 0.000116710 -0.000068093 0.000033389 0.000011421 -0.000099819 0.000033141 0.000039516 0.000003598 -0.000024702 -0.000005942 -0.000004897 -0.000004758 -0.000010416 0.000004430 0.000003179 0.000023935 -0.000000925 0.000007551 0.000011048 -0.000000729 -0.000003504 -0.000004704 0.000008441 -0.000004997 -0.000002580 0.000001546 0.000002712 -0.000016830 -0.000004526 0.000012299 -0.000005592 0.000004692 -0.000007921 0.000031894 -0.000005899 -0.000010814 0.000004324 -0.000001302 0.000002454 -0.000033457 -0.000033246 -0.000000730 0.000003023 0.000004560 -0.000005027 0.000002760 -0.000000238 0.000002245 0.000013886 0.000011201 0.000010098 -0.000134059 0.000144894 -0.000091713 -0.000000914 -0.000011197 -0.000008576 0.000001946 0.000006879 -0.000015198 0.000000499 0.000013578 0.000008189 0.000002038 -0.000005896 0.000014936 -0.000003386 0.000013365 0.000007973 -0.000002128 -0.000006636 0.000014432 -0.000000676 0.000006643 -0.000017303 -0.000000330 -0.000012525 -0.000008064 -0.000002113 -0.000014889 -0.000007118 0.000002292 0.000006349 -0.000015823 0.000002004 0.000013389 0.000006739 0.000000498 -0.000005331 0.000014554 -0.000000356 0.000013236 0.000008307 0.000001922 -0.000008554 0.000014275 0.000001125 0.000004595 -0.000016027 0.000001077 -0.000012692 -0.000007193 -0.000004640 -0.000012893 -0.000008695 -0.000001503 0.000007846 -0.000009558 -0.000002332 0.000015322 0.000005286 -0.000000388 -0.000003164 0.000014457 0.000009670 0.000006902 0.000025090 -0.000010507 0.000020976 0.000009664 -0.000001812 -0.000013021 -0.000009515 -0.000000228 0.000006436 -0.000017581 -0.000005866 -0.000010958 0.000004802 -0.000002656 0.000015089 0.000005187 -0.000002584 -0.000004654 0.000014030 -0.000000132 -0.000001909 -0.000005118 -0.000004469 -0.000004464 0.000018232 0.000006312 0.000020403 0.000013615 -0.000027301 -0.000005916 -0.000006900 226.16599999999988 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,18,3,1,2/CRV:15.3,18.1/rA:49OO1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s1s2s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000106587 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,18,3,1,2/CRV:15.3,18.1/rA:49OO1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s1s2s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9042.inp" -scrdir="/scratch/" chk=000106587-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 000106587 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000069 0.125620 0.024315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.436108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.9487538995 242 556 242 72 72 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,18,3,1,2/CRV:15.3,18.1/rA:49OO1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s1s2s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324771 0.000000 3.664583 2.816541 0.000000 11.299266 10.070657 7.643428 0.000000 12.598790 11.483680 8.975519 1.545394 0.000000 10.019598 8.972774 6.409777 1.545345 2.582425 0.000000 13.881446 12.627546 10.226303 2.582945 1.545381 3.965919 0.000000 8.718062 7.533860 5.061106 2.582342 3.965485 1.545316 5.165266 0.000000 15.179498 14.021285 11.549145 3.966220 2.582827 5.165251 1.545433 6.512034 0.000000 7.443612 6.519731 3.867397 3.964926 5.163923 2.581500 6.511282 1.545395 7.746746 0.000000 16.463860 15.193693 12.809194 5.165922 3.966256 6.512466 2.582982 7.748219 1.545497 9.078348 0.000000 6.142715 5.050606 2.483472 5.159965 6.507028 3.961422 7.742834 2.577662 9.073932 1.544695 10.325732 0.000000 17.761300 16.573292 14.126596 6.513155 5.166144 7.748568 3.966563 9.079552 2.583317 10.330062 1.545477 11.648338 0.000000 4.882271 4.229272 1.472984 6.499982 7.735869 5.153452 9.067103 3.954004 10.318687 2.571960 11.641241 1.540655 12.901999 0.000000 19.046542 17.764871 15.392198 7.749009 6.513218 9.079885 5.166076 10.331285 3.966864 11.652680 2.583096 12.908751 1.545975 14.218791 0.000000 20.337192 19.127959 16.699712 9.074786 7.743003 10.325426 6.507881 11.648042 5.160177 12.906918 3.961747 14.219881 2.576863 15.478854 1.544172 0.000000 2.408878 2.469315 1.461245 8.948486 10.213343 7.631324 11.525230 6.377270 12.795927 5.050646 14.104246 3.826386 15.379079 2.480819 16.684656 17.955869 0.000000 1.398557 1.250335 2.449250 10.063168 11.405103 8.839333 12.644701 7.483818 13.977531 6.288492 15.226880 4.913564 16.553658 3.787647 17.809432 19.125608 1.517445 0.000000 11.378356 9.973384 7.733061 1.110239 2.180232 2.180136 2.809286 2.817850 4.254726 4.253703 5.282919 5.288480 6.693190 6.681170 7.827956 9.205532 9.073442 10.085938 0.000000 11.363849 10.104070 7.713205 1.110274 2.179830 2.180114 2.813776 2.804204 4.253118 4.252211 5.285068 5.267313 6.691316 6.677311 7.828283 9.203677 9.064213 10.127861 1.775820 0.000000 12.672177 11.724190 9.100039 2.179735 1.110305 2.813091 2.179884 4.249738 2.808135 5.283341 4.252219 6.679580 5.280749 7.815863 6.689795 7.818404 10.281155 11.543712 3.095445 2.532524 0.000000 12.681108 11.609218 9.113307 2.180432 1.110344 2.808706 2.180100 4.256410 2.814372 5.280015 4.255338 6.693077 5.287331 7.814635 6.694818 7.824895 10.284915 11.503397 2.538521 3.095679 1.775898 0.000000 10.117146 9.285481 6.589163 2.179757 2.804161 1.110290 4.250377 2.179565 5.275371 2.815409 6.686501 4.245357 7.819601 5.276715 9.203050 10.376401 7.726517 9.023354 3.095384 2.540703 2.577351 3.119512 0.000000 10.118388 9.124676 6.596178 2.180102 2.817432 1.110350 4.256160 2.180825 5.290457 2.804731 6.695813 4.254705 7.835166 5.267817 9.214724 10.392082 7.723034 8.959945 2.530214 3.095646 3.148178 2.586983 1.776048 0.000000 13.933018 12.651377 10.277151 2.808407 2.180132 4.253271 1.110329 5.277673 2.179969 6.689556 2.812203 7.813182 4.253981 9.194429 5.283855 6.687537 11.614534 12.694566 3.125725 2.582146 2.537976 3.095683 4.448853 4.789752 0.000000 13.947522 12.552582 10.295466 2.814874 2.180142 4.254406 1.110282 5.289448 2.180117 6.692058 2.810622 7.831238 4.254069 9.198981 5.283615 6.687412 11.623827 12.664719 2.584334 3.143691 3.095507 2.533160 4.785598 4.443573 1.775815 0.000000 8.816721 7.396477 5.189564 2.805813 4.254572 2.180357 5.280368 1.110171 6.693247 2.180021 7.826196 2.817151 9.211248 4.242963 10.390721 11.751954 6.548677 7.509673 2.584557 3.114587 4.785481 4.457943 3.095396 2.541887 5.446403 5.168830 0.000000 8.803714 7.587226 5.170136 2.816820 4.252445 2.179915 5.287225 1.109995 6.689914 2.179996 7.829730 2.793553 9.207416 4.240112 10.391841 11.747927 6.539977 7.575143 3.154374 2.581750 4.434183 4.789483 2.529375 3.095930 5.163832 5.479235 1.775829 0.000000 15.238143 14.216200 11.643812 4.252095 2.812153 5.283472 2.179974 6.686871 1.110305 7.825383 2.180073 9.196191 2.811168 10.377015 4.253824 5.276970 12.848082 14.088435 4.787202 4.440730 2.580184 3.140613 5.157525 5.474485 2.534447 3.095534 7.040658 6.803593 0.000000 15.249964 14.127385 11.658678 4.255605 2.810625 5.282805 2.180310 6.695081 1.110343 7.825939 2.180246 9.210309 2.812638 10.379469 4.255608 5.278282 12.854948 14.060268 4.452457 4.788910 3.128045 2.585278 5.448672 5.172254 3.095697 2.536780 6.827508 7.045266 1.775808 0.000000 7.581567 6.954075 4.166578 4.247661 5.268470 2.798215 6.682478 2.178815 7.811614 1.110152 9.197725 2.179767 10.374911 2.812125 11.742436 12.939458 5.198334 6.552731 4.783171 4.451280 5.151895 5.435596 2.574562 3.106419 6.815092 7.035903 3.094484 2.542769 7.732043 7.925466 0.000000 7.572181 6.713990 4.163496 4.254267 5.292225 2.819273 6.694593 2.179287 7.836782 1.110247 9.213784 2.183832 10.400724 2.795738 11.761330 12.965589 5.186436 6.449649 4.436515 4.787735 5.482462 5.172771 3.158079 2.585805 7.045048 6.811018 2.525571 3.094769 7.966110 7.758021 1.776878 0.000000 16.507231 15.212924 12.849607 5.281825 4.253997 6.691345 2.810771 7.823285 2.180243 9.207031 1.110382 10.378335 2.180067 11.740651 2.810675 4.250652 14.177247 15.268021 5.456645 5.165022 4.447361 4.789459 6.814962 7.047037 2.582897 3.131854 7.938364 7.746630 2.536244 3.095832 9.294921 9.471445 0.000000 16.519686 15.131734 12.864652 5.286146 4.253939 6.692044 2.812362 7.831843 2.180210 9.208846 1.110343 10.392406 2.180002 11.744225 2.811747 4.250296 14.184936 15.243650 5.167260 5.468972 4.786617 4.445714 7.038840 6.815907 3.137137 2.582945 7.751682 7.961408 3.095660 2.535267 9.457582 9.298297 1.775863 0.000000 6.276337 4.830151 2.722777 5.272507 6.689153 4.251302 7.818981 2.798839 9.206979 2.180064 10.384132 1.111002 11.753469 2.175214 12.956640 14.307360 4.101718 4.944505 5.165196 5.428642 7.034370 6.830972 4.782072 4.461354 7.921881 7.749322 2.580725 3.098572 9.458496 9.313518 3.095856 2.545805 10.461207 10.332022 0.000000 6.253820 5.137841 2.698481 5.300897 6.699060 4.262042 7.842480 2.830908 9.215847 2.188245 10.403766 1.107222 11.761750 2.164859 12.973362 14.315292 4.080990 5.048419 5.502548 5.173530 6.804749 7.055914 4.436918 4.798929 7.755456 7.983849 3.176123 2.591871 9.289799 9.480336 2.532788 3.103054 10.338094 10.511310 1.778260 0.000000 17.811918 16.738972 14.204584 6.691693 5.285254 7.828484 4.254850 9.206303 2.812829 10.389720 2.181035 11.744338 1.110355 12.949216 2.179760 2.803751 15.422995 16.647881 7.044265 6.812642 5.163873 5.468740 7.741200 7.961238 4.446670 4.788825 9.467237 9.290840 2.583695 3.136575 10.315688 10.499104 2.536767 3.096219 11.952021 11.820258 0.000000 17.824541 16.666133 14.219229 6.696025 5.286333 7.830212 4.256671 9.214559 2.813893 10.392457 2.181191 11.757791 1.110384 12.953585 2.179992 2.802247 15.431176 16.626557 6.823316 7.046610 5.460047 5.171695 7.940240 7.758658 4.790381 4.449781 9.312122 9.471520 3.135938 2.586424 10.463710 10.344397 3.096399 2.536085 11.840035 11.972974 1.775854 0.000000 5.109111 4.556146 2.166593 6.660330 7.798999 5.255576 9.177441 4.226955 10.362329 2.786772 11.723841 2.183682 12.933917 1.122035 14.283937 15.502681 2.782189 4.084116 6.779989 7.013302 7.928503 7.717511 5.446034 5.130539 9.436065 9.264389 4.417124 4.764661 10.459214 10.302787 3.120876 2.544917 11.927335 11.791684 2.546225 3.092755 13.012218 12.889195 0.000000 5.057724 4.844033 2.105632 6.696161 7.828319 5.285375 9.212763 4.257083 10.390849 2.814556 11.757600 2.175168 12.961959 1.109402 14.316135 15.530452 2.733478 4.179863 7.049024 6.823960 7.750169 7.943758 5.172841 5.455594 9.306834 9.473378 4.791062 4.449967 10.330347 10.478828 2.598532 3.135872 11.831751 11.962871 3.090857 2.507194 12.914028 13.035466 1.786259 0.000000 19.091581 17.708639 15.435102 7.826333 6.689176 9.206379 5.281110 10.390841 4.251519 11.751461 2.808175 12.958854 2.178300 14.300048 1.109287 2.182076 16.749721 17.820525 7.747146 7.949943 7.038441 6.814777 9.458953 9.299544 5.459907 5.162861 10.331491 10.487854 4.785155 4.445765 11.943868 11.824748 3.129753 2.579926 12.911686 13.056267 3.093494 2.534449 14.336713 14.481979 0.000000 19.081109 17.778742 15.422979 7.824012 6.689307 9.205996 5.281045 10.384896 4.251559 11.750183 2.809471 12.948021 2.178168 14.297270 1.109343 2.182319 16.743416 17.841803 7.943913 7.745118 6.812087 7.043354 9.293475 9.469949 5.163018 5.459298 10.472974 10.326653 4.443389 4.786797 11.815453 11.961194 2.580128 3.133770 13.015902 12.917971 2.532556 3.093594 14.448368 14.373873 1.774575 0.000000 3.887568 2.401715 1.028378 7.687927 9.086358 6.571140 10.254673 5.139867 11.631733 4.141390 12.828316 2.667127 14.191082 2.113011 15.405256 16.751923 2.080048 2.512658 7.633654 7.761530 9.328418 9.219611 6.908527 6.746278 10.307365 10.216361 5.051010 5.258636 11.819274 11.738957 4.667497 4.400637 12.869969 12.797956 2.473655 2.904983 14.345682 14.282059 2.615426 2.992499 15.376721 15.437303 0.000000 20.419827 19.308762 16.803801 9.240954 7.861470 10.424165 6.723719 11.784763 5.316903 12.993410 4.283619 14.336537 2.841903 15.556955 2.197965 1.106557 18.032138 19.245212 9.499490 9.328137 7.779493 7.987622 10.356818 10.526585 6.845982 7.073385 11.990215 11.850124 5.199313 5.496274 12.931294 13.083757 4.474156 4.814001 14.507987 14.400594 2.615620 3.161392 15.607186 15.529647 3.108301 2.549411 16.920429 0.000000 20.432216 19.245947 16.817430 9.245167 7.864033 10.427179 6.725824 11.792368 5.319538 12.997245 4.284392 14.348775 2.844586 15.562193 2.197991 1.106559 18.040659 19.227763 9.336429 9.501805 7.982679 7.788630 10.509420 10.375561 7.075491 6.847340 11.868121 11.993788 5.499161 5.203385 13.052361 12.961253 4.814958 4.471962 14.416137 14.527731 3.168212 2.616982 15.506092 15.633242 2.546989 3.108453 16.867040 1.785608 0.000000 21.238006 19.968191 17.587362 9.945274 8.673818 11.251110 7.363231 12.526997 6.100562 13.829442 4.782079 15.104108 3.540716 16.399027 2.205264 1.105705 18.869596 20.007080 10.022587 10.021468 8.788900 8.795158 11.335274 11.349102 7.466096 7.466550 12.589235 12.587829 6.266476 6.268846 13.890997 13.913176 4.938841 4.940111 15.156778 15.169730 3.819595 3.820024 16.445038 16.475194 2.532014 2.530179 17.607129 1.787505 1.787496 0.000000 2.738729 3.053851 2.175068 9.133504 10.318196 7.751492 11.681932 6.614053 12.891701 5.201719 14.243228 4.181333 15.468814 2.724788 16.811608 18.041014 1.123510 2.122690 9.236778 9.379365 10.403041 10.269516 7.866059 7.683102 11.874540 11.763033 6.757489 6.950180 12.958378 12.854511 5.368935 5.098738 14.401595 14.309552 4.410576 4.682756 15.524946 15.440792 2.556100 3.002186 16.864818 16.942923 2.679669 18.128283 18.057682 18.979641 0.000000 2.527568 3.253527 2.130577 9.260786 10.471285 7.906812 11.814670 6.727488 13.042996 5.359681 14.378417 4.254441 15.618883 2.881518 16.947984 18.190346 1.106799 2.146598 9.508044 9.318624 10.423419 10.588299 7.848442 8.059688 11.860287 12.010912 7.060708 6.804400 13.002451 13.138316 5.279603 5.587066 14.416104 14.540146 4.758918 4.354705 15.585528 15.701490 3.315811 2.691089 17.082143 16.976824 2.965822 18.200621 18.302257 19.119800 1.778899 0.000000 0.995717 2.405450 4.396824 12.026458 13.365970 10.796479 14.608317 9.446160 15.940137 8.236246 17.190615 6.872772 18.517178 5.703753 19.773203 21.089631 3.276351 1.967444 12.047873 12.069676 13.482605 13.459460 10.946517 10.906371 14.642340 14.627862 9.468929 9.504962 16.035549 16.021034 8.440377 8.373159 17.219266 17.207374 6.896720 6.947404 18.599835 18.589855 5.932702 5.963432 19.784518 19.795291 4.439324 21.200275 21.192561 21.971272 3.602064 3.484912 0.000000 C15H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,15,13,11,9,7,5,4,6,8,10,12,14,17,18,3,1,2/CRV:15.3,18.1/rA:49OO1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s3s12;s13;s15;s3;s1s2s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6002418 0.0466843 0.0463126 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= 14535 NPrTT= 71347 LenC2= 9696 LenP2D= 29883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.12D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 210 211 212 212 212 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -793.802283655209 -793.988813859852 -0.186530204643 -794.160265759883 -0.171451900031 -792.589238626642 1.571027133240 -794.144301330527 -1.555062703885 -794.328871432892 -0.184570102365 -794.329277551433 -0.000406118541 -794.330223945462 -0.000946394029 -794.330243393099 -0.000019447637 -794.329738613372 0.000504779727 -794.329738262864 0.000000350508 -794.329738981734 -0.000000718870 -794.329739374440 -0.000000392706 -794.329739450387 -0.000000075947 -794.329739451590 -0.000000001203 -794.329739451626 -0.000000000036 -794.329739451616 0.000000000010 -794.329739452 17 7.900996368071e+02 -4.184190587479e+03 1.431812457321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197656 IEndB= 197656 NGot= 402653184 MDV= 402530975 LenX= 402530975 LenY= 402471970 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652448 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= 550000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D+02 4.87D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.32D+01 1.83D+00. 147 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.60D-02 6.13D-02. 144 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.25D-05 4.42D-04. 55 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.10D-09 4.64D-06. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.33D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 644 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.285 0.490 156.898 1.081 0.768 136.276 277.021 6.867 283.868 3.338 7.794 240.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2986.900S 2017-07-31T10:41:28.000+02:00 -18.81843 -18.77552 -13.98000 -10.04532 -9.94323 -9.91810 -9.88845 -9.88791 -9.88488 -9.88423 -9.88368 -9.88272 -9.88228 -9.88188 -9.88174 -9.88155 -9.88145 -9.87624 -1.02484 -0.94540 -0.82745 -0.72990 -0.72141 -0.70747 -0.69033 -0.67184 -0.64915 -0.62129 -0.59068 -0.56074 -0.54624 -0.53204 -0.51437 -0.51043 -0.50482 -0.50285 -0.46144 -0.43814 -0.42737 -0.42467 -0.41997 -0.40805 -0.39986 -0.39258 -0.38138 -0.37622 -0.37283 -0.36581 -0.35774 -0.35481 -0.34705 -0.34287 -0.33770 -0.32913 -0.32126 -0.31647 -0.30799 -0.30152 -0.29520 -0.28605 -0.28366 -0.28337 -0.27737 -0.27627 -0.27522 -0.27218 -0.27122 -0.26837 -0.26749 -0.24707 -0.24270 -0.16798 -0.05565 0.03175 0.07223 0.08618 0.08742 0.08804 0.09190 0.09529 0.10113 0.10927 0.11340 0.12497 0.12715 0.12958 0.13714 0.14183 0.14668 0.15071 0.15141 0.15673 0.15844 0.16299 0.16502 0.17080 0.17427 0.18039 0.18176 0.18472 0.18680 0.19337 0.19397 0.19518 0.19698 0.19999 0.20152 0.20422 0.20900 0.21639 0.22013 0.22919 0.23332 0.23639 0.23965 0.24212 0.24539 0.25001 0.25649 0.25789 0.27561 0.28167 0.28209 0.28511 0.29607 0.29718 0.30753 0.30988 0.31180 0.31263 0.31460 0.32525 0.32974 0.33108 0.34334 0.34958 0.35982 0.36723 0.37032 0.37468 0.39091 0.39180 0.39501 0.40033 0.41872 0.42938 0.43666 0.44047 0.46465 0.47014 0.47691 0.47872 0.48973 0.50016 0.50428 0.51105 0.51354 0.52120 0.53108 0.54283 0.55795 0.56057 0.56631 0.57944 0.59284 0.61912 0.64200 0.64271 0.69429 0.73042 0.75959 0.76988 0.78812 0.81761 0.82937 0.83780 0.85426 0.87403 0.88891 0.90521 0.92096 0.94082 0.95296 0.95465 0.96662 0.97347 0.97945 0.99049 0.99658 1.00269 1.00610 1.01657 1.02890 1.02965 1.04384 1.04959 1.08023 1.08652 1.09526 1.11247 1.11649 1.12079 1.12838 1.15245 1.15511 1.17108 1.17726 1.17901 1.18393 1.18563 1.18862 1.19849 1.21564 1.22086 1.24916 1.29848 1.34630 1.35955 1.42256 1.48566 1.53525 1.56797 1.59113 1.66848 22.37315 22.48641 22.52574 22.55724 22.57590 22.58919 22.60653 22.62617 22.64468 22.66077 22.67424 22.68510 22.69315 22.69681 22.69752 31.51335 41.44251 41.51134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.411471 -0.240682 -0.313308 -0.386194 -0.385728 -0.385163 -0.384872 -0.382372 -0.381915 -0.372370 -0.372780 -0.397596 -0.353334 -0.359979 -0.356677 -0.696757 -0.406474 0.178422 0.193979 0.194109 0.193332 0.193283 0.193369 0.192985 0.193028 0.193111 0.193245 0.195359 0.191722 0.191676 0.190607 0.190047 0.189293 0.189348 0.186069 0.220513 0.187519 0.187437 0.181065 0.206344 0.194730 0.194753 0.284684 0.209573 0.209560 0.214880 0.216940 0.254653 0.382036 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 O O N C C C C C C C C C C C C C C C -0.029435 -0.240682 -0.028624 0.001894 0.000887 0.001191 0.001267 0.006232 0.001482 0.008285 0.005861 0.008986 0.021622 0.027430 0.032806 -0.062744 0.065119 0.178422 0.00000 1.86263110e-02 -5.56395764e-01 2.97617266e-01 2.47285223e+02 4.89699824e-01 1.56898252e+02 1.08145227e+00 7.67754151e-01 1.36275756e+02 -52.4355 -19.9435 -6.2330 -1.9875 -0.0023 0.0009 0.0016 6.6840 17.5420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.9865 -7.0522 17.4648 22.2112 25.8172 44.7898 46.7876 68.5367 72.1961 86.4932 97.3580 103.6693 120.1279 124.2462 128.8697 139.8263 142.1954 147.8783 159.3248 206.9129 234.8812 254.0408 276.2127 341.8620 359.8972 406.2569 440.7611 468.2361 498.2065 499.6474 522.4857 597.1797 613.9345 641.5078 715.3980 717.1204 721.2485 730.2017 746.5834 772.0874 808.0660 851.5927 866.7682 887.3363 900.1631 948.2680 976.1477 982.7308 985.9581 996.7100 1007.5414 1016.2957 1030.0214 1040.2157 1045.7800 1063.5028 1071.1763 1078.8508 1081.2350 1082.2320 1082.6635 1105.0814 1125.7865 1153.7648 1179.5895 1184.0203 1192.8478 1199.1638 1207.1247 1224.8247 1227.0990 1246.5912 1249.7823 1262.8445 1266.1063 1274.9223 1276.8412 1279.6395 1281.0586 1286.6866 1289.5808 1293.9929 1294.9722 1299.4812 1319.2206 1335.1729 1346.4026 1350.4220 1352.8364 1354.3414 1358.2528 1388.4429 1388.8138 1456.3559 1456.4312 1459.5709 1459.7869 1460.9528 1462.3741 1464.5860 1467.8445 1468.5527 1472.6155 1477.2349 1477.9522 1481.8701 1485.3383 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