Gaussian 09 GINC-KIMIK2023 CBGUSER 000205995 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2584999999998 0 1 AuxInfo=1/0/N:20,21,9,17,22,11,8,16,14,13,23,15,10,19,18,12,7,6,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:47SO1OONNCCCC3CC3CCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s5;s8;s7;s6s9;s2s5;s1s12;s6;s14;s10;s10;s3s16;s4s18;s15;s15;s17s19;s3s4;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s6;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2816.inp" -scrdir="/scratch/" chk=000205995.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205995 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 23 23 7 13 12 18 23 19 23 7 8 12 11 14 36 10 24 9 25 26 11 27 28 16 17 29 30 13 31 32 15 33 34 20 21 35 18 37 22 38 19 22 39 40 41 42 43 44 45 46 47 1.8495 1.8064 1.2158 1.3887 1.4657 1.3875 1.4668 1.4714 1.4888 1.4006 1.4952 1.4957 1.025 1.5044 1.1218 1.5376 1.1206 1.1105 1.5392 1.106 1.1078 1.4205 1.3972 1.1095 1.1191 1.511 1.1092 1.1092 1.5485 1.1137 1.1108 1.5318 1.5343 1.1187 1.3747 1.088 1.4141 1.0905 1.4282 1.3761 1.0986 1.0934 1.0953 1.0958 1.0956 1.0944 1.0862 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 19 7 7 8 11 11 14 1 1 1 5 5 10 5 5 5 9 9 25 8 8 8 11 11 27 7 7 16 6 6 6 9 9 29 2 2 5 1 1 1 12 12 31 6 6 6 15 15 33 14 14 14 20 20 21 10 10 18 10 10 22 3 3 16 4 4 18 15 15 15 39 39 40 15 15 15 42 42 43 17 17 19 3 3 3 4 4 46 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 13 23 23 8 12 12 14 36 36 5 10 24 10 24 24 9 25 26 25 26 26 11 27 28 27 28 28 16 17 17 9 29 30 29 30 30 5 13 13 12 31 32 31 32 32 15 33 34 33 34 34 20 21 35 21 35 35 18 37 37 22 38 38 16 19 19 18 22 22 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 4 46 47 46 47 47 95.6197 106.0582 106.0226 118.7617 119.1176 122.0224 111.8164 109.5774 109.8298 104.5446 106.9404 108.5111 114.7611 110.0604 111.5678 112.0223 108.2837 108.8396 109.7843 110.954 106.7822 111.3001 110.9567 109.0956 109.3896 110.0935 105.863 120.1167 118.4619 121.4126 108.6441 113.0966 109.2572 110.0445 109.1128 106.6127 122.5714 124.451 112.9772 107.3696 111.0623 110.601 110.7455 110.6774 106.4273 110.2264 107.5443 112.8259 109.8391 109.8069 106.4822 110.9905 109.5482 108.7719 110.8009 108.3792 108.2781 116.0985 121.7637 122.1377 122.1604 120.1203 117.7185 127.8146 109.8661 122.3192 109.9607 128.1432 121.8959 110.6225 111.6438 111.7203 108.0765 106.7785 107.7903 111.6371 111.0077 111.8006 107.0854 107.6161 107.4579 116.113 121.5574 122.3296 108.0912 107.8902 107.8975 107.8406 107.8568 116.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 7 23 23 18 18 18 23 23 19 19 19 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 14 14 14 36 36 36 11 11 11 36 36 36 1 1 5 5 24 24 5 5 5 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 17 17 7 7 16 16 2 2 2 5 5 5 6 6 6 33 33 33 34 34 34 14 14 14 21 21 21 35 35 35 14 14 14 20 20 20 35 35 35 10 10 37 37 10 10 38 38 3 3 16 16 4 4 18 18 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 13 13 13 18 18 23 23 23 19 19 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 22 22 22 22 5 10 24 12 31 32 16 19 4 46 47 18 22 3 46 47 1 10 24 1 10 24 9 25 26 9 25 26 2 13 2 13 9 29 30 9 29 30 15 33 34 15 33 34 16 17 16 17 16 17 11 27 28 11 27 28 11 27 28 6 29 30 6 29 30 6 29 30 18 37 18 37 22 38 22 38 1 31 32 1 31 32 20 21 35 20 21 35 20 21 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 3 19 3 19 19 45 19 45 4 22 4 22 17 45 17 45 4.7007 -117.3964 122.1245 -5.7722 115.4377 -126.6248 -179.8473 0.2097 -0.3367 -116.7046 116.0541 -0.2111 179.9165 0.3372 116.7373 -116.08 174.0752 -69.1061 57.7206 -2.3926 114.4261 -118.7472 -93.4443 145.3458 29.6221 82.9159 -38.2939 -154.0177 178.29 -1.9168 1.9423 -178.2645 161.1692 -76.3416 42.2278 -76.8131 45.6761 164.2456 173.4925 -66.7841 50.3392 51.6197 171.3431 -71.5336 81.116 -97.8202 -34.3259 146.7379 -160.3764 20.6874 -95.8616 26.2044 142.4574 24.479 146.545 -97.202 142.275 -95.659 20.594 -75.325 160.3559 43.707 161.7059 37.3867 -79.2621 45.7738 -78.5453 164.8058 -178.8384 1.1001 0.0657 -179.9957 178.727 -0.9351 -0.1948 -179.8569 -174.8738 63.7173 -54.0695 5.3375 -116.0714 126.1419 68.9158 -168.4103 -50.2337 -49.4082 73.2656 -168.5578 -166.1857 -43.5119 74.6647 -53.5202 -173.9185 65.2907 -175.4663 64.1355 -56.6554 65.8649 -54.5334 -175.3242 -59.4439 -178.8439 61.1747 63.3426 -56.0574 -176.0389 -177.9274 62.6726 -57.3088 -179.8768 0.0598 0.1849 -179.8786 0.1845 -179.7557 179.8543 -0.0859 0.001 179.8829 -179.9457 -0.0638 179.8006 -0.2597 -0.0582 179.8815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14789 LenP2D= 45044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00104 0.00158 0.00204 0.00320 0.00359 0.00374 0.00476 0.00621 0.00680 0.00787 0.00928 0.01074 0.01484 0.01527 0.01805 0.01956 0.02017 0.02019 0.02042 0.02150 0.02193 0.02249 0.02723 0.03502 0.03639 0.04117 0.04359 0.04701 0.04804 0.04831 0.05026 0.05148 0.05287 0.05422 0.05460 0.05510 0.05539 0.05568 0.05757 0.06000 0.06497 0.06815 0.07407 0.08232 0.08516 0.08908 0.09031 0.09257 0.09631 0.10720 0.11548 0.11608 0.11806 0.12046 0.12301 0.12793 0.12865 0.13004 0.15105 0.15680 0.15922 0.15977 0.15986 0.16002 0.16020 0.16052 0.16096 0.16131 0.16529 0.17266 0.18589 0.20645 0.21359 0.21462 0.22181 0.22355 0.22884 0.23505 0.23855 0.24012 0.24539 0.24747 0.24984 0.25163 0.25522 0.26658 0.27792 0.28388 0.29070 0.29250 0.30179 0.30373 0.31380 0.31467 0.31598 0.31694 0.31896 0.32040 0.32193 0.32396 0.32575 0.32617 0.32684 0.32702 0.32789 0.32887 0.32989 0.33450 0.33689 0.33906 0.34115 0.34172 0.34191 0.34259 0.34321 0.34514 0.34757 0.34878 0.35055 0.35265 0.35491 0.36601 0.37885 0.39461 0.40572 0.42807 0.42948 0.43494 0.45113 0.45314 0.48193 0.49685 0.74135 1.07407 RFO step: Lambda=-1.41634929D-06. 1 2 3 0.00200446 0.00000158 0.00000000 0.00010855 0.00010855 0.00010855 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 3.66713 3.55440 2.39308 2.67699 2.81047 2.67386 2.81434 2.77526 2.80577 2.62377 2.79048 2.79497 1.94357 2.86627 2.08771 2.92201 2.08825 2.08865 2.92548 2.09613 2.09386 2.69730 2.67499 2.10849 2.09002 2.89572 2.08259 2.08051 2.92903 2.09202 2.11640 2.92072 2.92273 2.10441 2.62992 2.06621 2.68845 2.07147 2.67259 2.63643 2.08600 2.09087 2.09063 2.09203 2.08933 2.09156 2.06461 2.08320 2.08705 1.60250 1.84412 1.84177 2.06749 2.10418 2.11152 2.04687 1.96279 1.95921 1.83628 1.95141 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1.83629 1.95142 1.83254 1.99358 1.92825 1.91402 1.97350 1.86944 1.88776 1.88782 1.93937 1.90380 1.94848 1.93500 1.88865 1.92449 1.90332 1.86120 2.09863 2.08177 2.10258 1.93098 1.97828 1.88223 1.90855 1.90360 1.85745 2.17559 2.13009 1.97749 1.88929 1.93488 1.91604 1.91377 1.90334 1.90622 1.95152 1.87196 1.97096 1.89459 1.89533 1.87657 1.94277 1.91777 1.88371 1.94138 1.89232 1.88383 2.04311 2.11786 2.12222 2.12658 2.08178 2.07481 2.22461 1.92535 2.13315 1.92985 2.22856 2.12464 1.93016 1.93863 1.92437 1.90035 1.87552 1.89325 1.92748 1.93738 1.94779 1.87954 1.88401 1.88525 2.03627 2.12654 2.12037 1.87941 1.90324 1.90306 1.90136 1.90133 1.97321 0.14222 -2.03116 2.17780 -0.14081 1.95889 -2.21668 -3.10077 0.05394 -0.08531 -2.14593 1.97518 -0.05321 3.10536 0.08498 2.14681 -1.97662 3.02718 -1.10942 1.05812 -0.11631 2.03028 -2.08536 -1.32549 2.87977 0.82992 1.81801 -0.25992 -2.30977 -3.12484 0.01136 0.01481 -3.13218 2.55652 -1.57562 0.47595 -1.41622 0.73482 2.78639 -2.98153 -0.90646 1.15777 0.98952 3.06459 -1.15437 1.34478 -1.77507 -0.73802 2.42531 -2.91316 0.25018 -1.33588 0.81730 2.85265 0.73141 2.88458 -1.36326 2.82062 -1.30938 0.72596 -1.15448 2.93783 0.91313 2.96958 0.77870 -1.24600 0.93153 -1.25935 2.99915 -3.11177 0.03013 0.00782 -3.13346 3.10923 -0.02591 -0.01057 3.13747 -3.04183 1.12852 -0.95794 0.10500 -2.00783 2.18889 1.09092 -3.03377 -0.98366 -0.97070 1.18780 -3.04528 -3.00595 -0.84745 1.20266 -0.99077 -3.10287 1.08102 -3.13579 1.03530 -1.06400 1.07865 -1.03345 -3.13274 -1.07800 3.12183 1.01776 1.08132 -1.00204 -3.10611 -3.12802 1.07180 -1.03226 -3.12787 -0.00082 0.01341 3.14046 0.00571 -3.14087 3.14089 -0.00569 -0.00040 3.12539 -3.12969 -0.00389 3.12432 -0.01230 0.00142 -3.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.008512 0.002004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.798466e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 23 23 7 13 12 18 23 19 23 7 8 12 11 14 36 10 24 9 25 26 11 27 28 16 17 29 30 13 31 32 15 33 34 20 21 35 18 37 22 38 19 22 39 40 41 42 43 44 45 46 47 1.9406 1.8809 1.2664 1.4166 1.4872 1.4149 1.4893 1.4686 1.4848 1.3884 1.4767 1.479 1.0285 1.5168 1.1048 1.5463 1.1051 1.1053 1.5481 1.1092 1.108 1.4273 1.4155 1.1158 1.106 1.5323 1.1021 1.101 1.55 1.107 1.12 1.5456 1.5466 1.1136 1.3917 1.0934 1.4227 1.0962 1.4143 1.3951 1.1039 1.1064 1.1063 1.1071 1.1056 1.1068 1.0925 1.1024 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 18 19 7 7 8 11 11 14 1 1 1 5 5 10 5 5 5 9 9 25 8 8 8 11 11 27 7 7 16 6 6 6 9 9 29 2 2 5 1 1 1 12 12 31 6 6 6 15 15 33 14 14 14 20 20 21 10 10 18 10 10 22 3 3 16 4 4 18 15 15 15 39 39 40 15 15 15 42 42 43 17 17 19 3 3 3 4 4 46 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 13 23 23 8 12 12 14 36 36 5 10 24 10 24 24 9 25 26 25 26 26 11 27 28 27 28 28 16 17 17 9 29 30 29 30 30 5 13 13 12 31 32 31 32 32 15 33 34 33 34 34 20 21 35 21 35 35 18 37 37 22 38 38 16 19 19 18 22 22 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 4 46 47 46 47 47 91.8168 105.6604 105.5254 118.4583 120.5605 120.9811 117.2771 112.4595 112.2542 105.2109 111.8075 105.0014 114.2253 110.4747 109.6664 113.069 107.1135 108.1566 108.1662 111.1201 109.081 111.6357 110.8688 108.2107 110.2698 109.0493 106.6406 120.2438 119.2754 120.469 110.6327 113.3565 107.8445 109.3571 109.0646 106.4162 124.6491 122.0509 113.2992 108.2487 110.8575 109.7805 109.6538 109.0575 109.215 111.8076 107.2477 112.9384 108.5535 108.5957 107.5205 111.3093 109.883 107.9266 111.2386 108.4161 107.9372 117.0628 121.3488 121.5884 121.8449 119.2742 118.8798 127.4629 110.3146 122.2184 110.5736 127.6869 121.7327 110.5846 111.0796 110.2646 108.8783 107.4546 108.4781 110.4365 111.0052 111.5998 107.6893 107.9451 108.017 116.6697 121.8418 121.4878 107.6896 109.0473 109.0274 108.9399 108.9295 113.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 13 7 7 7 23 23 18 18 18 23 23 19 19 19 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 14 14 14 36 36 36 11 11 11 36 36 36 1 1 5 5 24 24 5 5 5 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 17 17 7 7 16 16 2 2 2 5 5 5 6 6 6 33 33 33 34 34 34 14 14 14 21 21 21 35 35 35 14 14 14 20 20 20 35 35 35 10 10 37 37 10 10 38 38 3 3 16 16 4 4 18 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 13 13 13 18 18 23 23 23 19 19 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 22 22 22 5 10 24 12 31 32 16 19 4 46 47 18 22 3 46 47 1 10 24 1 10 24 9 25 26 9 25 26 2 13 2 13 9 29 30 9 29 30 15 33 34 15 33 34 16 17 16 17 16 17 11 27 28 11 27 28 11 27 28 6 29 30 6 29 30 6 29 30 18 37 18 37 22 38 22 38 1 31 32 1 31 32 20 21 35 20 21 35 20 21 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 3 19 3 19 19 45 19 45 4 22 4 22 17 45 17 8.167 -116.3598 124.7917 -8.0862 112.2194 -127.0298 -177.7368 2.9948 -4.7361 -122.805 113.3096 -2.9533 177.9983 4.7174 122.8555 -113.3914 173.452 -63.5581 60.6312 -6.6791 116.3108 -119.4999 -75.9813 164.96 47.5118 104.1504 -14.9082 -132.3565 -179.0173 0.6524 0.8483 -179.482 146.4555 -90.2884 27.2546 -81.1504 42.1058 159.6488 -170.8536 -51.967 66.3064 56.66 175.5466 -66.18 77.0321 -101.7237 -42.3032 138.941 -166.9237 14.3204 -76.5568 46.8159 163.4349 41.8918 165.2645 -78.1165 161.5996 -75.0277 41.5912 -66.1804 168.2788 52.2808 170.1079 44.567 -71.431 53.3335 -72.2074 171.7947 -178.2973 1.718 0.4436 -179.5412 178.1476 -1.4787 -0.6054 179.7683 -174.2915 64.6541 -54.8913 6.0291 -115.0253 125.4293 62.439 -173.8808 -56.4158 -55.6707 68.0095 -174.5255 -172.2841 -48.6039 68.8611 -56.7497 -177.7591 61.9495 -179.6556 59.335 -60.9564 61.8117 -59.1977 -179.4891 -61.747 178.8848 58.33 61.9745 -57.3937 -177.9485 -179.2053 61.4265 -59.1283 -179.2318 -0.0428 0.7529 179.9419 0.3321 -179.951 179.9599 -0.3232 -0.023 179.0915 -179.3366 -0.2221 179.0287 -0.6893 0.0762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2584999999998 AuxInfo=1/0/N:20,21,9,17,22,11,8,16,14,13,23,15,10,19,18,12,7,6,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:47SO1OONNCCCC3CC3CCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s5;s8;s7;s6s9;s2s5;s1s12;s6;s14;s10;s10;s3s16;s4s18;s15;s15;s17s19;s3s4;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s6;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.862345 0.000000 5.663976 6.521672 0.000000 6.403239 8.131259 2.373824 0.000000 2.636764 2.296394 5.297880 6.391344 0.000000 6.815570 4.028095 8.174730 9.390771 4.286427 0.000000 1.849460 3.607589 5.007800 5.638807 1.471448 5.541564 0.000000 4.073156 2.854744 5.596710 6.633373 1.488806 3.108948 2.547526 0.000000 4.812857 3.432295 7.088964 7.930929 2.509471 2.465013 3.407069 1.537587 0.000000 2.702837 4.589315 3.709162 4.134712 2.506570 6.304065 1.504449 3.199789 4.356680 0.000000 5.683621 3.215347 8.037550 9.165113 3.378571 1.495165 4.578224 2.540257 1.539250 5.611932 0.000000 2.678777 1.215849 5.877209 7.278028 1.400581 4.587919 2.476379 2.527749 3.302921 3.534335 3.611328 0.000000 1.806404 2.416591 6.069515 7.364000 2.428360 6.065811 2.708858 3.842707 4.579344 3.709288 4.980778 1.510987 0.000000 7.670144 4.309267 8.985492 10.447194 5.235764 1.495657 6.619187 4.267927 3.788924 7.415267 2.476821 5.179004 6.616093 0.000000 8.990408 5.650708 9.560852 11.027047 6.455954 2.497253 7.808529 5.325115 4.951649 8.418052 3.838837 6.509869 7.979111 1.548498 0.000000 3.400644 4.541066 2.481747 3.610200 2.934627 6.458052 2.534892 3.516650 4.946651 1.420474 5.993445 3.675979 3.920633 7.401045 8.276741 0.000000 3.545457 5.911488 4.125963 3.705132 3.715417 7.232054 2.493837 4.206018 5.140496 1.397238 6.550870 4.831366 4.899688 8.467177 9.413019 2.457418 0.000000 4.554154 5.850779 1.388704 2.306103 4.276116 7.500655 3.762821 4.666906 6.090199 2.371811 7.186449 5.037811 5.213031 8.458124 9.180885 1.374667 2.753771 0.000000 5.110505 6.959276 2.305731 1.387520 5.097495 8.314015 4.267289 5.423743 6.686649 2.764001 7.957924 6.039575 6.135791 9.414951 10.122264 2.455393 2.367762 1.428244 0.000000 8.955709 5.746609 8.628314 10.164456 6.383256 3.066810 7.694502 5.215349 5.250322 8.044294 4.462134 6.530301 8.003892 2.538401 1.531769 7.689051 9.036638 8.425979 9.400668 0.000000 10.064758 6.469395 10.758763 12.367142 7.639059 3.832361 9.049488 6.649844 6.262457 9.726333 4.974763 7.475539 8.870746 2.518327 1.534330 9.524281 10.792120 10.454935 11.475851 2.523832 0.000000 4.731771 7.021109 3.609060 2.485476 4.912688 8.225335 3.816710 5.268835 6.309530 2.460734 7.712139 5.992522 6.042111 9.449958 10.256781 2.890319 1.414059 2.451662 1.376137 9.707089 11.659343 0.000000 6.710633 7.922001 1.465684 1.466829 6.515714 9.337172 6.031625 6.745563 8.173498 4.592389 9.234910 7.216330 7.350680 10.229451 10.727551 3.629868 4.586057 2.280958 2.280422 9.739937 11.975073 3.632170 0.000000 2.448768 4.257006 5.859980 6.156706 2.134505 5.589009 1.121837 2.821912 3.208576 2.182366 4.530820 3.207516 3.474733 6.793808 7.997067 3.453665 2.621066 4.540952 4.772460 8.021412 9.281824 4.027773 6.745528 0.000000 4.726531 2.597113 5.569713 6.927683 2.125802 2.708288 3.398263 1.120583 2.187756 3.878502 2.558645 2.689036 4.136221 3.618648 4.573343 3.799126 5.001360 4.882287 5.835676 4.306515 5.849940 5.920972 6.808718 3.866182 0.000000 4.397223 3.859482 5.041012 5.820759 2.125418 3.740875 2.634684 1.110460 2.195111 2.799603 3.421105 3.386254 4.528131 5.007608 5.854143 3.138599 3.578332 4.072078 4.656718 5.554293 7.272414 4.485993 6.038877 2.829891 1.790924 0.000000 4.356291 3.675391 7.479770 8.153602 2.573103 3.404076 3.140263 2.191801 1.106037 4.318657 2.173249 3.323058 4.329661 4.627848 5.892467 5.161392 4.986301 6.354198 6.835760 6.306683 7.122715 6.277295 8.529230 2.676850 3.056714 2.789939 0.000000 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0.000000 2.773261 1.266366 5.942022 7.351863 1.388441 4.120753 2.481547 2.500914 3.484067 3.554065 3.616819 0.000000 1.880905 2.451801 6.169505 7.535933 2.441088 5.518979 2.744999 3.846432 4.726709 3.800077 4.847080 1.532349 0.000000 6.791638 3.531289 9.295515 10.597001 4.646319 1.479033 5.977002 4.084093 3.780454 7.047046 2.523869 4.358707 5.622758 0.000000 7.946193 4.272605 9.700693 11.172331 5.659549 2.508631 7.078745 4.955281 4.885595 7.974143 3.870958 5.306009 6.621862 1.549978 0.000000 3.537074 4.617980 2.518309 3.647093 2.987856 6.533513 2.553191 3.530719 4.809815 1.427348 5.963512 3.718619 3.992134 7.335658 8.034437 0.000000 3.776099 5.969523 4.180609 3.757562 3.703661 6.989010 2.530650 4.085360 4.669157 1.415544 6.022804 4.864713 5.049267 8.054631 9.034266 2.467820 0.000000 4.733363 5.927739 1.416604 2.325654 4.333405 7.671526 3.804857 4.662402 5.883020 2.404508 7.156581 5.094002 5.323108 8.547992 9.145782 1.391696 2.778389 0.000000 5.327978 7.014970 2.323367 1.414947 5.122046 8.377093 4.312138 5.351618 6.318883 2.796103 7.722084 6.082250 6.274811 9.398196 10.086648 2.456768 2.398365 1.414272 0.000000 7.681408 3.857800 8.605138 10.237138 5.289805 3.034907 6.745955 4.557747 4.931242 7.412998 4.336719 4.935762 6.305325 2.555853 1.545579 7.221939 8.542906 8.225148 9.260723 0.000000 8.748973 4.981251 10.832126 12.443541 6.737652 3.855604 8.157638 6.259931 6.228370 9.149030 5.057331 6.126052 7.245625 2.534789 1.546643 9.169277 10.283380 10.328283 11.347537 2.552023 0.000000 4.967407 7.070840 3.646105 2.522328 4.907778 8.104545 3.855252 5.145806 5.820853 2.480494 7.253685 6.026688 6.198973 9.211038 10.069031 2.890054 1.422668 2.454000 1.395139 9.436407 11.360878 0.000000 6.914020 8.016174 1.487238 1.489285 6.606631 9.694938 6.109146 6.777329 7.984184 4.663277 9.311209 7.300076 7.486815 10.586716 11.003768 3.678609 4.652723 2.314315 2.312601 9.916481 12.195538 3.681682 0.000000 2.469037 4.323319 5.898839 6.196742 2.124231 5.156769 1.104767 2.831367 2.992751 2.156145 3.940229 3.205916 3.491256 6.066636 7.299730 3.449757 2.603469 4.555577 4.784569 7.162936 8.415103 4.022954 6.800176 0.000000 4.795510 2.413610 5.946687 7.199473 2.095532 2.586096 3.422731 1.105056 2.162761 3.999138 2.642558 2.544887 4.053329 3.417725 4.053926 4.082619 5.063258 5.188901 6.052122 3.493864 5.355722 6.033734 7.187579 3.847428 0.000000 4.518816 3.738449 4.850477 5.660098 2.109228 3.914389 2.708138 1.105264 2.200942 2.730490 3.503741 3.267386 4.471266 5.036683 5.745844 2.989673 3.522001 3.897749 4.495456 5.165685 7.115664 4.371877 5.887620 3.050021 1.800363 0.000000 4.485614 4.401003 7.081955 7.419403 2.714571 3.441140 2.927559 2.200744 1.109222 3.788459 2.194718 3.810446 4.778633 4.656759 5.886131 4.814049 4.149267 5.857874 6.100394 6.004957 7.161555 5.383268 7.995366 2.318258 3.083355 2.656891 0.000000 5.827198 4.641168 7.200782 7.678859 3.442711 2.680178 4.102496 2.165523 1.108022 4.629316 2.178078 4.445802 5.752519 4.136582 5.020989 5.288901 5.055985 6.184999 6.515891 5.030713 6.476454 6.036224 8.111128 3.819698 2.599915 2.407345 1.778202 0.000000 5.937865 4.578337 9.081073 9.717109 4.099942 2.175280 4.840699 3.511042 2.187830 5.975478 1.115766 4.556611 5.634865 3.087794 4.468409 6.815972 6.537602 7.980777 8.411653 5.185230 5.554164 7.792901 10.139384 4.368933 3.724047 4.357854 2.435216 2.593780 0.000000 4.644612 2.898575 8.133094 9.098825 2.850412 2.098726 3.844926 2.732755 2.176772 5.139022 1.105990 2.921652 3.991336 2.567663 4.035142 5.807558 6.017575 7.104518 7.764760 4.487658 4.991417 7.324902 9.339899 3.707487 2.801144 3.805343 2.596808 3.084519 1.779227 0.000000 2.495677 2.811810 5.822867 7.427572 3.136278 6.235573 3.432870 4.467558 5.557541 4.148724 5.735051 2.167624 1.102058 6.253508 7.064807 3.978093 5.454649 5.193606 6.284892 6.556187 7.611495 6.432499 7.183059 4.336093 4.537298 4.953469 5.696290 6.518280 6.600207 4.920051 0.000000 2.480223 2.742906 7.267770 8.604341 3.194697 5.637461 3.551735 4.507777 5.141192 4.771222 4.952338 2.159145 1.100959 5.526381 6.601784 5.077408 5.941748 6.413378 7.323719 6.496001 7.038993 7.159262 8.581383 4.075769 4.643848 5.283429 5.171078 6.216866 5.623920 3.949915 1.795908 0.000000 6.015039 2.613650 8.814596 10.236417 4.088363 2.093814 5.439585 3.859101 3.853228 6.575279 2.702009 3.529767 4.686162 1.107048 2.172544 6.807401 7.692177 8.081485 9.015120 2.746110 2.823133 8.878369 10.165942 5.654602 3.195695 4.880984 4.654819 4.450734 3.434881 2.307705 5.271742 4.532280 0.000000 7.317622 4.348401 10.287781 11.504913 5.398148 2.175547 6.624848 4.927405 4.366279 7.807196 2.901423 5.093893 6.211910 1.119953 2.182623 8.223572 8.749816 9.470532 10.262910 3.510583 2.668423 9.970484 11.566344 6.579645 4.403196 5.917750 5.091071 4.730074 3.083017 2.890690 6.923284 5.947650 1.796205 0.000000 8.713703 5.204867 10.232658 11.571076 6.304151 2.713470 7.675660 5.396356 5.118192 8.508063 4.152964 6.143195 7.522111 2.169125 1.113604 8.620901 9.460382 9.665550 10.517360 2.171732 2.166356 10.454388 11.463550 7.797860 4.559212 6.092278 6.122926 5.029119 4.579207 4.565619 8.016009 7.541367 3.078629 2.549540 0.000000 7.228178 4.613979 9.049862 9.986167 4.771848 1.028492 5.919817 3.679858 2.900238 6.758223 2.097312 5.084784 6.501798 2.097027 2.728747 7.182252 7.490823 8.227489 8.843114 3.357052 4.125681 8.538488 10.159038 5.800434 3.265566 4.364691 3.819631 2.702832 2.419295 2.960667 7.219952 6.645837 2.975980 2.547553 2.495275 0.000000 3.510661 3.857149 2.832693 4.498760 2.754639 6.196467 2.785909 3.398555 4.844832 2.203787 5.790877 3.117712 3.440989 6.818400 7.417470 1.093393 3.464757 2.174044 3.452229 6.525092 8.453776 3.983420 4.221534 3.833059 3.685147 3.075486 5.039171 5.400462 6.745030 5.533452 3.249283 4.535590 6.202450 7.748533 8.092450 6.922830 0.000000 3.897601 6.316968 5.275894 4.676890 3.982220 6.998044 2.718298 4.340922 4.570303 2.173217 5.871418 5.183266 5.336134 8.104076 9.210478 3.455110 1.096173 3.874485 3.393595 8.895021 10.457105 2.175307 5.689856 2.332445 5.408355 3.934503 3.824567 4.970966 6.210174 5.887544 5.911761 6.089120 7.795835 8.682660 9.590145 7.458113 4.365347 0.000000 7.314314 3.783950 7.852796 9.356514 4.747297 2.679449 6.152361 3.799361 4.211590 6.685430 3.912196 4.665951 6.137587 2.784143 2.192494 6.508578 7.735920 7.441622 8.403352 1.103863 3.513591 8.567024 9.100000 6.545780 2.754806 4.269705 5.313218 4.176749 4.811484 4.246330 6.431784 6.481425 3.051872 3.834985 2.525113 2.919367 5.915233 8.104191 0.000000 8.686516 4.829041 9.148188 10.851224 6.294273 4.026741 7.742128 5.520906 5.930466 8.307465 5.387656 5.931488 7.270721 3.523399 2.200716 7.999073 9.432430 8.906347 9.968729 1.106443 2.809796 10.239678 10.432929 8.196592 4.440383 6.014954 7.022350 5.918255 6.193659 5.586675 7.424656 7.478511 3.778482 4.358750 2.516664 4.176892 7.272476 9.838931 1.798080 0.000000 7.072714 3.120172 8.174728 9.956293 4.895305 3.441751 6.358160 4.454980 5.069555 7.056293 4.507336 4.300077 5.549349 2.821875 2.190255 6.777860 8.291429 7.832697 8.965010 1.106316 2.810323 9.203641 9.557128 6.896746 3.385248 5.114939 6.080888 5.374873 5.451291 4.403040 5.688765 5.722718 2.555251 3.793747 3.096360 4.021856 5.970821 8.700523 1.781870 1.795570 0.000000 8.243006 4.463127 10.551691 12.269577 6.465519 4.197165 7.871652 6.223220 6.364182 8.903536 5.214825 5.654786 6.620080 2.796863 2.193940 8.872209 10.115905 10.071744 11.159396 2.821802 1.107052 11.214451 11.964723 8.215752 5.327008 7.123389 7.247322 6.776614 5.803655 4.920360 6.905544 6.342101 2.634231 2.998722 3.094745 4.695426 8.082848 10.326893 3.827439 3.186784 2.627559 0.000000 9.648411 5.766602 11.292567 12.981893 7.564863 4.691281 9.012890 7.012811 7.066607 9.907074 5.995752 6.957704 8.098691 3.507083 2.200096 9.813044 11.055996 10.902156 11.958582 2.793283 1.105625 12.062197 12.646201 9.325554 6.035862 7.779553 8.053125 7.214215 6.517256 6.003826 8.369229 7.947112 3.826908 3.704311 2.523333 4.836946 9.059980 11.292656 3.812430 2.596302 3.146871 1.786560 0.000000 9.179528 5.631183 11.674428 13.184965 7.269830 4.134143 8.630733 6.808350 6.551033 9.723134 5.220534 6.693461 7.752041 2.786577 2.208494 9.877735 10.799234 11.079302 12.036397 3.523847 1.106804 11.941721 13.024763 8.768742 6.009068 7.721474 7.401964 6.801338 5.505831 5.159663 8.219895 7.431001 3.210714 2.450661 2.517741 4.305874 9.217504 10.870020 4.373099 3.821910 3.835348 1.790424 1.790086 0.000000 5.804101 8.076159 4.498026 2.837082 5.848386 8.875093 4.733944 6.012456 6.506458 3.475576 7.966638 7.015539 7.165015 10.048545 10.940270 3.982569 2.204015 3.449389 2.175396 10.360888 12.266620 1.092543 4.226068 4.712506 6.945030 5.226579 5.964366 6.634131 8.399000 8.099533 7.445412 8.081522 9.772863 10.763001 11.264567 9.238534 5.075914 2.528694 9.459077 11.164342 10.184485 12.163323 12.979755 12.807688 0.000000 7.788358 8.489828 2.120668 2.121079 7.170180 9.928375 6.820607 7.139387 8.330197 5.393309 9.671843 7.888261 8.234875 10.848469 11.139719 4.384313 5.381459 3.075169 3.072879 9.983279 12.364840 4.385953 1.102384 7.491652 7.459953 6.181557 8.433401 8.326800 10.511816 9.797489 7.935086 9.335755 10.507221 11.862558 11.526992 10.309945 4.847504 6.400330 9.129238 10.405218 9.702889 12.202207 12.737911 13.226457 4.849768 0.000000 7.243107 8.610801 2.121938 2.122468 7.282943 10.563276 6.705833 7.617042 8.858257 5.294718 10.143296 7.862906 7.859513 11.386932 11.821355 4.301032 5.285977 3.008193 3.006208 10.720355 12.948762 4.304889 1.104420 7.432078 8.024057 6.795634 8.828643 9.064423 10.979782 10.084868 7.452379 8.933392 10.891368 12.358878 12.341499 11.083488 4.772840 6.300983 9.960307 11.236564 10.280287 12.645833 13.404293 13.788688 4.779118 1.840942 0.000000 0.3984065 0.1054730 0.0987220 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= 271 271 272 272 272 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18145 NPrTT= 90654 LenC2= 15008 LenP2D= 45851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 267 267 267 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1393.57689670368 -1393.49601049123 0.080886212455 -1393.82537643073 -0.329365939504 -1393.90216265676 -0.076786226031 -1394.01772319706 -0.115560540298 -1394.02646707962 -0.008743882557 -1394.02817858745 -0.001711507837 -1394.02855933563 -0.000380748177 -1394.02857264895 -0.000013313317 -1394.02864093791 -0.000068288962 -1394.02864045396 0.000000483953 -1394.02864193142 -0.000001477461 -1394.02864251982 -0.000000588398 -1394.02864266084 -0.000000141025 -1394.02864266568 -0.000000004843 -1394.02864266606 -0.000000000381 -1394.02864266611 -0.000000000044 -1394.02864266607 0.000000000043 -1394.02864267 18 1.388981975156e+03 -7.405047505606e+03 2.553714720794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29637984e-01 8.16788982e-01 3.48388504e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032790400 0.001771486 -0.033287891 0.063413621 -0.033469295 0.012148565 0.006277689 -0.013496304 0.005848525 -0.013695122 0.006677743 0.007344428 -0.007754111 0.002232096 0.000906126 0.002850424 -0.015136982 -0.013545566 0.014518371 0.009475171 0.008101874 -0.002563305 -0.008733707 0.005252795 0.002676567 0.004645239 -0.002378490 0.008909392 0.006287169 0.003234817 -0.001964679 -0.003967106 0.003435957 -0.044758354 0.033747256 0.001493404 0.008096362 -0.021227569 -0.009658364 -0.007338284 0.003343502 0.007848230 0.001166525 -0.001831153 -0.004921072 0.004540747 -0.000141390 -0.004144165 -0.003482359 0.008725070 -0.002138018 -0.009617890 0.014226344 -0.003706508 0.013316550 -0.010947554 -0.003344800 -0.006548927 0.004499915 0.001417077 0.002819812 0.001953298 0.002305225 -0.002799782 0.005800186 -0.004020760 -0.003122815 -0.003038057 0.005545282 -0.002658795 -0.008312185 0.004168768 -0.003090892 0.006770165 -0.005830362 -0.000936961 -0.003861297 -0.004294635 -0.003580156 -0.000964609 -0.000948244 0.002750630 0.000075425 0.000290611 0.003498507 0.002751336 -0.001684872 0.001521829 0.008672103 0.005668932 0.002506470 0.003528020 0.002125629 0.001328998 0.002367298 0.005018641 0.001580258 0.003195548 0.000969882 0.003236663 0.002470076 -0.002924004 -0.001126002 -0.003266515 -0.002069910 0.001601836 0.006084697 0.002791904 0.002662023 -0.001960855 -0.000108847 0.002207166 0.002266783 -0.003083211 -0.003453377 0.002584929 -0.000531942 0.004346349 0.001363426 0.007178340 0.000603888 -0.007727904 -0.001873742 -0.002899944 -0.006597438 -0.001644384 0.003324697 0.000559314 0.006197677 0.004421095 0.002824344 -0.005996054 -0.003221877 0.002682574 0.000838948 -0.003942693 -0.003953680 0.005480699 -0.002829742 -0.002946911 0.006523503 0.063413621 0.010329434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.04889624024 -1394.04891479592 -0.000018555681 -1394.04891492043 -0.000000124515 -1394.04891494631 -0.000000025876 -1394.04891498599 -0.000000039683 -1394.04891498781 -0.000000001817 -1394.04891498805 -0.000000000241 -1394.04891498812 -0.000000000069 -1394.04891498816 -0.000000000039 -1394.04891499 9 1.388094550185e+03 -7.438961852707e+03 2.571266752007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085778 -18.820807 -18.819559 -18.739771 -14.044660 -13.967890 -10.026048 -10.008873 -9.983614 -9.981031 -9.980644 -9.936855 -9.930866 -9.927507 -9.926113 -9.923788 -9.921689 -9.914721 -9.898638 -9.897966 -9.887691 -9.869405 -9.856820 -7.686506 -5.709886 -5.705959 -5.694710 -1.038052 -0.955011 -0.954512 -0.875907 -0.809281 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1.294655 1.310842 1.341114 1.355958 1.380685 1.391217 1.438819 1.496579 1.559548 1.730846 1.737629 1.747453 5.147799 5.152732 5.239577 7.411330 22.269320 22.407442 22.446807 22.497698 22.514321 22.531546 22.554926 22.589176 22.596118 22.609358 22.643951 22.652041 22.659486 22.671291 22.685297 22.703248 22.767612 31.493717 31.522650 41.520893 41.534417 41.570760 191.652236 121.096207 29.116355 29.116340 29.117215 22.045962 22.049165 15.959656 15.957652 15.958567 15.954053 15.953693 15.955304 15.955207 15.957797 15.955016 15.953701 15.955319 15.959212 15.958884 15.957314 15.959831 15.957246 15.957162 18.393073 17.453805 17.459154 17.474410 2.308343 2.811545 2.415583 2.056300 1.727093 1.587781 1.666217 1.688856 1.427247 1.696402 1.582509 1.744747 1.908894 1.561548 1.345926 1.916941 1.619479 1.496096 1.759652 1.400945 1.615406 1.352314 1.483310 1.445695 1.215541 1.400470 1.404551 1.264036 1.325586 1.124013 1.246276 1.288066 1.385595 1.363737 1.597246 1.146371 1.196841 1.391154 1.341000 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495.193824 1.388094550185D+03 PT9707.300S 2017-11-15T10:09:47.000+01:00 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.261017 -0.223889 -0.249971 -0.245332 -0.140537 -0.293711 -0.748974 -0.350486 -0.399670 0.678985 -0.423431 0.278669 -0.814940 -0.359876 -0.055767 -0.438122 -0.442451 0.189138 0.159023 -0.706129 -0.719217 -0.334331 -0.218853 0.298144 0.262470 0.223343 0.204123 0.205012 0.195565 0.273107 0.286004 0.288605 0.218741 0.184670 0.178922 0.229360 0.271217 0.238825 0.242788 0.208372 0.207191 0.213486 0.216182 0.214775 0.256458 0.240545 0.240950 0.00000 -13.96789 -10.02605 -10.00887 -9.98361 -9.98103 -9.98064 -9.93686 -9.93087 -9.92751 -9.92611 -9.92379 -9.92169 -9.91472 -9.89864 -9.89797 -9.88769 -9.86940 -9.85682 -7.68651 -5.70989 -5.70596 -5.69471 -1.03805 -0.95501 -0.95451 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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 0.74108 1.22730 0.97835 1.00792 1.07903 0.86994 1.80076 1.79365 1.79992 0.21081 0.21206 0.21134 0.72613 0.63299 0.71046 0.66948 0.47031 0.66679 1.13251 0.85918 0.97108 0.86845 1.03354 1.22228 1.12227 0.26554 0.41464 0.36818 1.13241 0.85925 0.95429 0.90913 1.05850 1.20913 1.13816 0.25807 0.41089 0.33518 1.13241 0.85925 0.95437 0.90906 1.16567 1.12750 1.11228 0.37926 0.31829 0.30188 1.15922 0.83105 0.82280 0.68091 1.00075 1.00847 1.06378 0.15529 0.13804 0.25176 1.15930 0.83110 0.82721 0.75278 1.02118 0.98448 1.05125 0.23598 0.15864 0.28952 1.17441 0.81399 0.70811 0.90487 0.82185 0.89917 0.84190 0.08552 0.32879 0.13852 1.17431 0.81418 0.73275 0.65572 0.94740 0.85003 0.84072 0.13663 0.09007 0.11357 1.17433 0.81415 0.72811 0.61553 0.87140 0.87361 0.90526 0.09307 0.12850 0.17414 1.17438 0.81400 0.75366 0.35527 0.87375 0.86955 0.84760 -0.11079 -0.18540 -0.09082 1.17434 0.81427 0.73098 0.63061 0.83915 0.94157 0.84478 0.07125 0.22430 0.11516 1.17456 0.81414 0.79354 0.20995 0.83170 0.83024 0.81791 0.06407 0.10524 0.10380 1.17430 0.81414 0.71771 0.82560 0.85210 0.91603 0.89756 0.16752 0.19780 0.19875 1.17436 0.81422 0.73183 0.63333 0.86119 0.86519 0.89337 0.10258 0.14759 0.13248 1.17437 0.81416 0.72670 0.53926 0.86107 0.88001 0.85822 0.04456 0.10445 0.05339 1.17429 0.81402 0.74390 0.56591 0.89068 0.89198 0.86077 0.15540 0.21146 0.14120 1.17437 0.81410 0.74803 0.56986 0.87379 0.87622 0.86596 0.14201 0.18232 0.20991 1.17438 0.81392 0.77261 0.31611 0.93693 0.82656 0.80013 0.00758 0.07271 0.07290 1.17439 0.81395 0.77316 0.32703 0.78748 0.92457 0.84891 0.07496 0.06632 0.04725 1.17426 0.81434 0.72553 0.68555 0.90063 0.91112 0.88978 0.17534 0.22276 0.18507 1.17427 0.81432 0.72513 0.69305 0.88782 0.89744 0.91304 0.17837 0.19613 0.22406 1.17432 0.81415 0.74670 0.54013 0.90242 0.88238 0.85012 0.13664 0.16498 0.11134 1.17463 0.81398 0.77794 0.62108 0.78014 0.78669 0.92424 0.08588 0.10456 0.13352 0.51404 0.19246 0.50152 0.22117 0.51395 0.25466 0.51366 0.29983 0.51181 0.28117 0.51522 0.28221 0.51530 0.26309 0.50584 0.20848 0.50559 0.20708 0.51264 0.24918 0.51494 0.30853 0.51662 0.30891 0.50756 0.25804 0.50894 0.22499 0.51482 0.25000 0.50975 0.26518 0.51190 0.29344 0.50854 0.26911 0.50949 0.27877 0.51122 0.27682 0.51158 0.28247 0.51073 0.23551 0.51434 0.24436 0.51412 0.24682 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.191664 -0.257661 -0.265012 -0.259976 -0.112074 -0.311442 -0.717133 -0.355384 -0.378104 0.698813 -0.386405 0.254862 -0.761525 -0.356145 -0.056177 -0.449624 -0.456580 0.206173 0.161989 -0.684372 -0.703637 -0.323173 -0.202661 0.293495 0.277305 0.231387 0.186516 0.207015 0.202571 0.221608 0.285682 0.287331 0.238179 0.176533 0.174471 0.234395 0.266064 0.235176 0.225071 0.194657 0.222353 0.211746 0.211960 0.205954 0.253761 0.241298 0.239058 0.00000 -7.28949124e-01 1.00646625e+00 1.25851248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8528 2.5582 0.3199 3.1748 -141.0366 -139.5532 -143.7549 8.5009 -9.4648 -2.9318 0.4116 1.8950 -2.3067 8.5009 -9.4648 -2.9318 -131.5576 19.0915 105.9790 -30.7069 13.5349 67.4400 -47.9510 1.0628 6.5856 30.1351 -11341.4498 -1374.4748 -2242.3818 302.6687 -41.5427 -4.5365 -11.2652 3.8827 -46.4675 -2090.8968 -2124.1386 -587.4776 -150.0822 81.0775 -7.3170 0 -1394.048915 3.783E-9 2.851E-5 0.3060485,1.4089108,-1.7149592,6.3201883,-7.0368291,-2.1797172 C01 [X(C17H24N2O3S1)] -0.7289491 1.0064662 0.1258512 @ -0.000001780 -0.000014964 -0.000009616 0.000013846 -0.000003975 0.000000815 0.000095382 0.000164438 0.000018502 0.000166950 0.000085996 0.000037312 -0.000013083 -0.000002467 -0.000006840 -0.000005356 0.000006291 0.000001924 0.000011039 0.000005236 0.000029772 -0.000000613 -0.000007936 0.000000010 0.000006791 0.000001303 -0.000002506 0.000014476 -0.000002381 -0.000000537 -0.000007675 0.000000144 -0.000015624 -0.000015859 0.000003532 0.000011498 -0.000002480 -0.000006200 -0.000004246 0.000001945 -0.000011959 -0.000005185 -0.000003893 0.000004349 -0.000006462 0.000003938 -0.000020410 0.000015117 -0.000002143 0.000012548 -0.000005675 -0.000079561 -0.000031279 -0.000002634 -0.000035768 -0.000076479 0.000011371 -0.000006198 0.000005393 0.000004945 0.000000158 0.000002053 -0.000005427 -0.000018734 0.000004591 0.000001124 -0.000076280 -0.000087837 -0.000069594 -0.000004462 -0.000004245 -0.000002237 0.000000797 0.000001259 -0.000004398 -0.000001740 0.000001263 -0.000001390 -0.000000357 -0.000003487 -0.000003639 -0.000001284 0.000002183 -0.000004081 -0.000001033 -0.000001057 -0.000002434 -0.000000614 -0.000004405 0.000000255 0.000000746 -0.000001112 0.000006449 -0.000000743 -0.000002701 0.000004141 0.000000218 -0.000000603 -0.000001255 -0.000000846 0.000003399 -0.000003928 0.000003838 0.000004542 -0.000005441 0.000000654 0.000007869 -0.000005885 -0.000000447 0.000000361 0.000003998 -0.000005189 -0.000002535 0.000003158 0.000004856 0.000001299 -0.000004528 0.000006563 0.000002824 -0.000002763 0.000001728 0.000002227 -0.000002354 -0.000000511 0.000002978 -0.000000725 0.000001712 0.000005775 -0.000004038 0.000001451 0.000001771 -0.000005927 -0.000002866 -0.000005624 0.000004006 -0.000026948 -0.000028119 0.000002686 -0.000020625 -0.000013848 0.000032285 312.2584999999998 AuxInfo=1/0/N:20,21,9,17,22,11,8,16,14,13,23,15,10,19,18,12,7,6,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:47SO1OONNCCCC3CC3CCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s5;s8;s7;s6s9;s2s5;s1s12;s6;s14;s10;s10;s3s16;s4s18;s15;s15;s17s19;s3s4;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s6;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000205995 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:20,21,9,17,22,11,8,16,14,13,23,15,10,19,18,12,7,6,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:47SO1OONNCCCC3CC3CCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s5;s8;s7;s6s9;s2s5;s1s12;s6;s14;s10;s10;s3s16;s4s18;s15;s15;s17s19;s3s4;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s6;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3873.inp" -scrdir="/scratch/" chk=000205995-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205995 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000071 0.160105 0.024567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.480330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.5515852682 286 660 286 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2584999999998 AuxInfo=1/0/N:20,21,9,17,22,11,8,16,14,13,23,15,10,19,18,12,7,6,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:47SO1OONNCCCC3CC3CCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s5;s8;s7;s6s9;s2s5;s1s12;s6;s14;s10;s10;s3s16;s4s18;s15;s15;s17s19;s3s4;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s6;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.995181 0.000000 5.837384 6.598463 0.000000 6.649139 8.211331 2.403310 0.000000 2.723612 2.351760 5.378733 6.448087 0.000000 6.351720 3.623482 8.508397 9.570797 3.953231 0.000000 1.940562 3.670260 5.065493 5.712359 1.468603 5.183013 0.000000 4.156671 2.882050 5.631337 6.589254 1.484749 3.055036 2.537594 0.000000 4.838916 3.795018 6.966881 7.585772 2.528753 2.487609 3.253864 1.546263 0.000000 2.872843 4.645722 3.763509 4.196368 2.507069 6.130061 1.516766 3.136983 4.065902 0.000000 5.340430 3.564011 8.181922 9.011254 3.210380 1.476659 4.180652 2.559828 1.548098 5.281637 0.000000 2.773262 1.266366 5.942022 7.351864 1.388441 4.120753 2.481548 2.500915 3.484068 3.554066 3.616819 0.000000 1.880905 2.451802 6.169505 7.535932 2.441088 5.518980 2.744999 3.846432 4.726709 3.800077 4.847080 1.532349 0.000000 6.791639 3.531290 9.295516 10.597001 4.646319 1.479033 5.977003 4.084094 3.780455 7.047047 2.523870 4.358707 5.622759 0.000000 7.946194 4.272605 9.700693 11.172332 5.659549 2.508631 7.078746 4.955281 4.885596 7.974144 3.870958 5.306009 6.621863 1.549978 0.000000 3.537074 4.617980 2.518309 3.647094 2.987856 6.533513 2.553191 3.530719 4.809814 1.427347 5.963512 3.718619 3.992133 7.335658 8.034437 0.000000 3.776099 5.969523 4.180609 3.757562 3.703662 6.989009 2.530650 4.085359 4.669157 1.415543 6.022803 4.864713 5.049266 8.054631 9.034266 2.467821 0.000000 4.733363 5.927739 1.416604 2.325654 4.333405 7.671526 3.804857 4.662402 5.883020 2.404508 7.156581 5.094002 5.323108 8.547992 9.145782 1.391696 2.778389 0.000000 5.327978 7.014969 2.323367 1.414947 5.122046 8.377093 4.312137 5.351617 6.318883 2.796102 7.722084 6.082250 6.274811 9.398196 10.086648 2.456768 2.398365 1.414272 0.000000 7.681408 3.857800 8.605138 10.237138 5.289804 3.034906 6.745955 4.557747 4.931242 7.412998 4.336719 4.935761 6.305324 2.555853 1.545579 7.221938 8.542906 8.225148 9.260722 0.000000 8.748973 4.981251 10.832126 12.443540 6.737652 3.855604 8.157638 6.259931 6.228369 9.149030 5.057331 6.126052 7.245625 2.534789 1.546642 9.169276 10.283380 10.328283 11.347536 2.552022 0.000000 4.967408 7.070840 3.646105 2.522328 4.907779 8.104545 3.855252 5.145805 5.820853 2.480493 7.253685 6.026689 6.198973 9.211038 10.069031 2.890054 1.422668 2.454000 1.395139 9.436407 11.360877 0.000000 6.914020 8.016174 1.487238 1.489285 6.606632 9.694938 6.109147 6.777329 7.984184 4.663277 9.311209 7.300076 7.486815 10.586717 11.003768 3.678609 4.652724 2.314315 2.312602 9.916481 12.195537 3.681683 0.000000 2.469038 4.323319 5.898839 6.196742 2.124232 5.156769 1.104767 2.831366 2.992750 2.156145 3.940229 3.205916 3.491256 6.066636 7.299730 3.449757 2.603469 4.555577 4.784568 7.162935 8.415102 4.022955 6.800176 0.000000 4.795510 2.413610 5.946687 7.199472 2.095531 2.586096 3.422732 1.105056 2.162762 3.999138 2.642559 2.544887 4.053329 3.417726 4.053927 4.082618 5.063258 5.188900 6.052121 3.493864 5.355722 6.033734 7.187578 3.847428 0.000000 4.518817 3.738449 4.850477 5.660098 2.109228 3.914388 2.708139 1.105264 2.200942 2.730491 3.503741 3.267387 4.471267 5.036683 5.745844 2.989673 3.522002 3.897749 4.495456 5.165684 7.115663 4.371878 5.887620 3.050021 1.800363 0.000000 4.485615 4.401003 7.081955 7.419403 2.714571 3.441140 2.927559 2.200744 1.109222 3.788459 2.194718 3.810447 4.778633 4.656759 5.886132 4.814049 4.149267 5.857874 6.100394 6.004956 7.161555 5.383267 7.995366 2.318257 3.083355 2.656891 0.000000 5.827199 4.641168 7.200783 7.678859 3.442712 2.680178 4.102497 2.165524 1.108023 4.629317 2.178078 4.445802 5.752520 4.136582 5.020989 5.288901 5.055986 6.184999 6.515891 5.030713 6.476453 6.036224 8.111128 3.819699 2.599915 2.407345 1.778203 0.000000 5.937865 4.578337 9.081073 9.717109 4.099941 2.175280 4.840699 3.511041 2.187829 5.975478 1.115765 4.556611 5.634865 3.087793 4.468409 6.815972 6.537601 7.980776 8.411653 5.185229 5.554163 7.792900 10.139384 4.368932 3.724047 4.357854 2.435216 2.593780 0.000000 4.644612 2.898574 8.133094 9.098825 2.850412 2.098727 3.844925 2.732755 2.176772 5.139022 1.105990 2.921651 3.991336 2.567663 4.035143 5.807557 6.017574 7.104518 7.764760 4.487657 4.991417 7.324902 9.339899 3.707487 2.801144 3.805343 2.596809 3.084519 1.779228 0.000000 2.495677 2.811809 5.822867 7.427572 3.136278 6.235573 3.432870 4.467557 5.557541 4.148724 5.735051 2.167623 1.102058 6.253508 7.064807 3.978092 5.454649 5.193605 6.284892 6.556187 7.611495 6.432499 7.183058 4.336093 4.537298 4.953469 5.696290 6.518281 6.600207 4.920051 0.000000 2.480223 2.742905 7.267770 8.604340 3.194697 5.637460 3.551734 4.507776 5.141191 4.771223 4.952337 2.159144 1.100959 5.526381 6.601784 5.077408 5.941748 6.413377 7.323719 6.496000 7.038993 7.159262 8.581382 4.075769 4.643847 5.283429 5.171078 6.216866 5.623919 3.949914 1.795908 0.000000 6.015039 2.613651 8.814596 10.236417 4.088363 2.093814 5.439585 3.859101 3.853228 6.575280 2.702009 3.529767 4.686163 1.107048 2.172545 6.807400 7.692177 8.081485 9.015119 2.746110 2.823133 8.878369 10.165942 5.654602 3.195696 4.880984 4.654820 4.450734 3.434880 2.307704 5.271742 4.532280 0.000000 7.317622 4.348401 10.287781 11.504913 5.398148 2.175548 6.624848 4.927405 4.366279 7.807196 2.901423 5.093893 6.211910 1.119953 2.182623 8.223572 8.749816 9.470532 10.262909 3.510582 2.668423 9.970484 11.566344 6.579644 4.403196 5.917750 5.091071 4.730074 3.083017 2.890690 6.923284 5.947649 1.796205 0.000000 8.713704 5.204868 10.232659 11.571076 6.304150 2.713470 7.675660 5.396357 5.118192 8.508063 4.152965 6.143196 7.522112 2.169125 1.113604 8.620901 9.460382 9.665550 10.517360 2.171731 2.166356 10.454388 11.463550 7.797860 4.559212 6.092278 6.122927 5.029119 4.579207 4.565620 8.016009 7.541367 3.078629 2.549540 0.000000 7.228179 4.613980 9.049863 9.986168 4.771848 1.028492 5.919818 3.679858 2.900238 6.758224 2.097312 5.084784 6.501798 2.097027 2.728747 7.182252 7.490823 8.227489 8.843114 3.357052 4.125681 8.538488 10.159039 5.800434 3.265567 4.364691 3.819632 2.702832 2.419294 2.960668 7.219953 6.645837 2.975980 2.547553 2.495275 0.000000 3.510661 3.857149 2.832693 4.498761 2.754639 6.196466 2.785910 3.398555 4.844831 2.203787 5.790877 3.117713 3.440989 6.818400 7.417470 1.093393 3.464758 2.174045 3.452229 6.525091 8.453775 3.983420 4.221534 3.833059 3.685146 3.075486 5.039170 5.400462 6.745029 5.533451 3.249282 4.535590 6.202450 7.748532 8.092450 6.922830 0.000000 3.897601 6.316968 5.275894 4.676890 3.982221 6.998044 2.718298 4.340921 4.570303 2.173217 5.871417 5.183266 5.336134 8.104076 9.210479 3.455110 1.096173 3.874485 3.393595 8.895021 10.457105 2.175308 5.689857 2.332445 5.408354 3.934503 3.824567 4.970966 6.210174 5.887544 5.911760 6.089119 7.795835 8.682659 9.590145 7.458113 4.365348 0.000000 7.314314 3.783950 7.852797 9.356514 4.747296 2.679448 6.152361 3.799361 4.211590 6.685430 3.912197 4.665951 6.137587 2.784143 2.192494 6.508577 7.735920 7.441622 8.403351 1.103863 3.513591 8.567024 9.100000 6.545780 2.754806 4.269704 5.313218 4.176748 4.811483 4.246330 6.431783 6.481424 3.051872 3.834985 2.525113 2.919367 5.915233 8.104191 0.000000 8.686516 4.829041 9.148188 10.851224 6.294272 4.026740 7.742128 5.520906 5.930466 8.307465 5.387656 5.931488 7.270721 3.523399 2.200716 7.999073 9.432430 8.906347 9.968728 1.106443 2.809796 10.239678 10.432929 8.196591 4.440383 6.014954 7.022350 5.918255 6.193658 5.586674 7.424656 7.478510 3.778482 4.358749 2.516663 4.176892 7.272476 9.838931 1.798081 0.000000 7.072714 3.120172 8.174728 9.956293 4.895304 3.441750 6.358161 4.454981 5.069555 7.056293 4.507337 4.300077 5.549350 2.821875 2.190256 6.777860 8.291429 7.832697 8.965010 1.106316 2.810323 9.203641 9.557128 6.896745 3.385248 5.114939 6.080888 5.374873 5.451290 4.403040 5.688765 5.722717 2.555251 3.793747 3.096361 4.021856 5.970820 8.700523 1.781870 1.795570 0.000000 8.243006 4.463127 10.551691 12.269576 6.465518 4.197165 7.871652 6.223220 6.364182 8.903536 5.214825 5.654785 6.620080 2.796864 2.193940 8.872209 10.115905 10.071744 11.159395 2.821802 1.107052 11.214450 11.964722 8.215751 5.327008 7.123388 7.247322 6.776614 5.803655 4.920360 6.905544 6.342100 2.634231 2.998722 3.094745 4.695426 8.082847 10.326892 3.827439 3.186784 2.627559 0.000000 9.648411 5.766602 11.292567 12.981893 7.564862 4.691281 9.012890 7.012811 7.066607 9.907075 5.995752 6.957704 8.098691 3.507084 2.200096 9.813043 11.055995 10.902156 11.958581 2.793282 1.105625 12.062197 12.646201 9.325554 6.035862 7.779553 8.053125 7.214215 6.517256 6.003826 8.369229 7.947112 3.826908 3.704311 2.523332 4.836946 9.059979 11.292656 3.812430 2.596301 3.146871 1.786560 0.000000 9.179528 5.631184 11.674429 13.184965 7.269829 4.134143 8.630734 6.808351 6.551033 9.723135 5.220534 6.693461 7.752041 2.786577 2.208494 9.877734 10.799234 11.079302 12.036397 3.523847 1.106805 11.941721 13.024763 8.768742 6.009068 7.721473 7.401965 6.801338 5.505830 5.159663 8.219896 7.431001 3.210715 2.450661 2.517741 4.305874 9.217504 10.870020 4.373099 3.821910 3.835348 1.790424 1.790087 0.000000 5.804101 8.076159 4.498026 2.837082 5.848387 8.875094 4.733944 6.012456 6.506459 3.475576 7.966638 7.015539 7.165014 10.048545 10.940271 3.982569 2.204015 3.449389 2.175395 10.360888 12.266620 1.092542 4.226068 4.712507 6.945030 5.226579 5.964366 6.634132 8.399000 8.099534 7.445411 8.081522 9.772863 10.763001 11.264567 9.238534 5.075915 2.528694 9.459077 11.164342 10.184485 12.163323 12.979755 12.807689 0.000000 7.788358 8.489828 2.120668 2.121079 7.170181 9.928375 6.820608 7.139388 8.330197 5.393309 9.671844 7.888262 8.234875 10.848470 11.139720 4.384314 5.381460 3.075169 3.072879 9.983280 12.364840 4.385953 1.102384 7.491652 7.459953 6.181558 8.433401 8.326800 10.511816 9.797489 7.935086 9.335755 10.507221 11.862558 11.526992 10.309946 4.847505 6.400330 9.129238 10.405218 9.702890 12.202207 12.737911 13.226458 4.849768 0.000000 7.243106 8.610800 2.121937 2.122467 7.282942 10.563275 6.705832 7.617041 8.858257 5.294717 10.143295 7.862906 7.859513 11.386932 11.821355 4.301032 5.285977 3.008193 3.006208 10.720354 12.948761 4.304888 1.104419 7.432078 8.024056 6.795634 8.828642 9.064423 10.979782 10.084868 7.452378 8.933391 10.891368 12.358877 12.341499 11.083488 4.772840 6.300983 9.960306 11.236564 10.280286 12.645832 13.404292 13.788688 4.779117 1.840942 0.000000 C17H24N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2584999999998 AuxInfo=1/0/N:20,21,9,17,22,11,8,16,14,13,23,15,10,19,18,12,7,6,5,2,4,3,1/E:(1,2)/CRV:4.3,5.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:47SO1OONNCCCC3CC3CCCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s5;s8;s7;s6s9;s2s5;s1s12;s6;s14;s10;s10;s3s16;s4s18;s15;s15;s17s19;s3s4;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s15;s6;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3984065 0.1054730 0.0987220 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= 18145 NPrTT= 90654 LenC2= 15008 LenP2D= 45851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1393.60241853333 -1393.23289843947 0.369520093864 -1393.72586433668 -0.492965897206 -1393.88060241388 -0.154738077202 -1394.01979399444 -0.139191580557 -1394.04568298811 -0.025888993675 -1394.04764629566 -0.001963307547 -1394.04828352394 -0.000637228281 -1394.04832644274 -0.000042918796 -1394.04887396470 -0.000547521963 -1394.04886630043 0.000007664272 -1394.04887589607 -0.000009595639 -1394.04887578501 0.000000111059 -1394.04887605345 -0.000000268442 -1394.04887606567 -0.000000012224 -1394.04887606712 -0.000000001445 -1394.04887606727 -0.000000000154 -1394.04887606713 0.000000000145 -1394.04887607 18 1.388094601135e+03 -7.438961679965e+03 2.571266617495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036063. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.98D+02 9.55D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.49D+02 2.24D+00. 141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.77D-01 5.98D-02. 141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 4.76D-04 1.75D-03. 90 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 7.98D-08 2.98D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 6.56D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.71D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 667 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.226 24.411 202.884 -21.663 8.826 198.758 435.968 45.502 364.615 -70.116 33.337 390.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5332.800S 2017-11-15T10:32:18.000+01:00 -88.08577 -18.82081 -18.81956 -18.73976 -14.04466 -13.96788 -10.02605 -10.00887 -9.98362 -9.98104 -9.98066 -9.93686 -9.93087 -9.92750 -9.92612 -9.92380 -9.92170 -9.91472 -9.89863 -9.89796 -9.88769 -9.86940 -9.85682 -7.68650 -5.70988 -5.70596 -5.69471 -1.03805 -0.95501 -0.95451 -0.87591 -0.80928 -0.80007 -0.74169 -0.72040 -0.70777 -0.69983 -0.68260 -0.66622 -0.62253 -0.61907 -0.59361 -0.58224 -0.57655 -0.57259 -0.55990 -0.53656 -0.49673 -0.48987 -0.48515 -0.47520 -0.46977 -0.46051 -0.44784 -0.42646 -0.42283 -0.41448 -0.41016 -0.40042 -0.39662 -0.38917 -0.38691 -0.38649 -0.37135 -0.36791 -0.35877 -0.35457 -0.35160 -0.34649 -0.33453 -0.32844 -0.32413 -0.32297 -0.32235 -0.31930 -0.31505 -0.31306 -0.30385 -0.30017 -0.29781 -0.28059 -0.27225 -0.26755 -0.26096 -0.23357 -0.21652 -0.21144 -0.19863 -0.19160 -0.15617 -0.05990 -0.04688 -0.02808 -0.01160 0.01574 0.01973 0.04289 0.06023 0.07213 0.07913 0.08196 0.09300 0.09628 0.09873 0.10681 0.11023 0.11799 0.11840 0.11914 0.12665 0.13129 0.13575 0.14213 0.14328 0.14809 0.15877 0.16220 0.16807 0.16871 0.17121 0.17581 0.17812 0.17977 0.18445 0.18623 0.19076 0.19707 0.20292 0.21000 0.21225 0.21472 0.21952 0.22044 0.22626 0.23521 0.23801 0.23910 0.24856 0.25160 0.25778 0.26503 0.27090 0.27463 0.28343 0.28881 0.29468 0.29647 0.30151 0.30557 0.31613 0.31912 0.32633 0.33152 0.33495 0.34361 0.34477 0.34855 0.35348 0.35844 0.36301 0.36700 0.37462 0.38044 0.38552 0.38995 0.39959 0.40078 0.40476 0.41086 0.41681 0.42398 0.42779 0.42922 0.44423 0.45084 0.45264 0.46904 0.46989 0.48126 0.48766 0.50019 0.50944 0.51041 0.51659 0.52690 0.53783 0.53941 0.54449 0.58443 0.60041 0.60987 0.61574 0.61966 0.64033 0.64507 0.67344 0.69353 0.69637 0.72246 0.73733 0.74690 0.75327 0.76913 0.77504 0.79880 0.80713 0.81716 0.81928 0.82442 0.83092 0.84052 0.86684 0.88204 0.90564 0.91132 0.91522 0.93482 0.94407 0.96230 0.96562 0.98391 0.99226 1.01416 1.02129 1.02270 1.03459 1.03943 1.06223 1.06477 1.06836 1.07835 1.08027 1.08526 1.10892 1.11581 1.12465 1.13606 1.14331 1.15199 1.16291 1.17066 1.18009 1.20099 1.21183 1.22230 1.24298 1.26775 1.29465 1.31084 1.34113 1.35596 1.38068 1.39122 1.43882 1.49656 1.55957 1.73084 1.73763 1.74745 5.14783 5.15276 5.23957 7.41134 22.26931 22.40744 22.44681 22.49770 22.51431 22.53155 22.55492 22.58917 22.59611 22.60936 22.64395 22.65204 22.65949 22.67129 22.68530 22.70324 22.76760 31.49372 31.52266 41.52089 41.53441 41.57077 191.65224 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 S O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.191858 -0.257681 -0.264996 -0.259985 -0.111835 -0.311413 -0.717713 -0.355244 -0.378051 0.698753 -0.386564 0.254845 -0.761511 -0.356077 -0.056066 -0.449588 -0.456441 0.206118 0.162030 -0.684329 -0.703640 -0.323224 -0.202662 0.293618 0.277261 0.231343 0.186517 0.206989 0.202581 0.221649 0.285670 0.287321 0.238159 0.176520 0.174426 0.234388 0.266086 0.235124 0.225057 0.194644 0.222315 0.211723 0.211949 0.205940 0.253791 0.241313 0.239033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N C C C C C C C C C C C C C C C C C 0.191858 -0.257681 -0.264996 -0.259985 -0.111835 -0.077025 -0.424095 0.153359 0.015455 0.698753 0.037666 0.254845 -0.188520 0.058602 0.118361 -0.183501 -0.221317 0.206118 0.162030 -0.042313 -0.074028 -0.069432 0.277683 0.00000 -7.24623301e-01 -1.75841335e-01 1.00199367e+00 2.78226149e+02 2.44111597e+01 2.02883603e+02 -2.16627354e+01 8.82567328e+00 1.98757866e+02 -24.6509 -19.9166 -6.5236 -0.0014 0.0008 0.0009 1.7933 6.6526 14.0189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.5964 -15.4932 12.6244 21.6508 28.3159 36.4395 51.3495 63.3052 87.5494 97.6579 107.1327 133.4800 154.0145 184.0589 189.6083 208.1566 222.6028 231.1430 236.2059 281.0253 300.1572 320.9343 337.9404 359.3693 385.2386 408.1547 411.7616 426.0921 444.0379 454.1047 455.2748 508.3073 529.2877 572.2546 580.1028 600.1477 620.1570 632.2431 678.2634 705.8976 725.2664 732.7114 758.4354 782.9604 791.5242 809.5067 820.4926 830.0925 840.9294 862.3363 883.2383 904.8513 910.3569 912.1913 918.9937 921.5473 930.7554 949.3501 961.6596 977.7977 992.0989 1034.6694 1057.0565 1064.4269 1065.8390 1092.2184 1115.9356 1119.5478 1121.1201 1131.7512 1136.0342 1153.0224 1162.3177 1170.3708 1181.0915 1183.6858 1221.3386 1227.2054 1240.0164 1247.4777 1255.0361 1265.5818 1282.7774 1302.1210 1316.0940 1333.1696 1335.3389 1339.6415 1350.2578 1365.3302 1367.4028 1379.2590 1387.5572 1393.1534 1417.7619 1442.5262 1443.5977 1446.6804 1459.1151 1459.9670 1463.1845 1467.8884 1473.7333 1475.7381 1478.5835 1484.2703 1487.0625 1489.2815 1605.1893 1613.1599 1628.1030 2851.8882 2894.4107 2935.1655 2967.1018 2974.2542 2975.2479 3004.5243 3013.8501 3018.8086 3020.4009 3024.1562 3040.6208 3041.5938 3060.6514 3066.8713 3072.0276 3072.5162 3083.8839 3097.1906 3111.0164 3133.9854 3170.1451 3183.0389 3444.4610 2.2681 2.8976 4.7126 5.0997 4.1517 4.0473 9.0510 4.7865 4.1592 4.8024 3.0804 3.7360 3.2297 3.9392 2.2396 1.2924 3.0056 5.9724 1.1969 3.1658 2.6210 3.5611 4.5659 2.9699 3.8447 2.9918 3.4651 3.5182 2.2524 7.5774 2.8617 2.8185 6.5771 3.9313 5.1809 6.3921 3.0158 1.4068 9.3733 4.7094 5.5418 3.5672 5.3394 5.7446 5.0749 2.2439 1.4489 1.9330 9.6778 2.6996 1.4947 1.6224 1.6529 1.2597 1.7008 2.6078 1.3749 1.5940 1.6281 5.2532 2.9557 2.2988 3.2671 2.0103 1.4666 3.1046 1.6088 1.2228 1.0488 1.4065 2.1544 2.5408 2.1383 1.4694 1.7669 1.6325 1.6010 1.4423 1.9687 2.2509 1.6683 1.2733 1.2597 1.3623 1.6214 1.3756 1.3853 1.4320 1.3249 1.2795 1.2192 1.2886 2.9947 1.2753 2.4911 1.1481 1.1570 4.2262 1.0710 1.1104 1.1218 1.0543 1.0746 2.2231 1.0493 1.0802 1.3339 1.0603 9.0996 7.7588 8.2847 1.0707 1.0709 1.0821 1.0351 1.0365 1.0599 1.0624 1.0548 1.0852 1.0901 1.0920 1.0571 1.0946 1.0996 1.1000 1.0994 1.1036 1.0988 1.1174 1.1067 1.0900 1.0929 1.0953 1.0743 0.0008 0.0004 0.0004 0.0014 0.0020 0.0032 0.0141 0.0113 0.0188 0.0270 0.0208 0.0392 0.0451 0.0786 0.0474 0.0330 0.0877 0.1880 0.0393 0.1473 0.1391 0.2161 0.3072 0.2260 0.3362 0.2936 0.3461 0.3763 0.2617 0.9206 0.3495 0.4291 1.0856 0.7585 1.0272 1.3565 0.6834 0.3313 2.5406 1.3826 1.7175 1.1284 1.8096 2.0749 1.8733 0.8664 0.5747 0.7848 4.0322 1.1828 0.6870 0.7827 0.8071 0.6176 0.8463 1.3049 0.7018 0.8464 0.8871 2.9592 1.7140 1.4499 2.1508 1.3419 0.9816 2.1821 1.1804 0.9030 0.7767 1.0615 1.6381 1.9902 1.7021 1.1858 1.4522 1.3477 1.4070 1.2798 1.7835 2.0638 1.5483 1.2016 1.2213 1.3609 1.6547 1.4405 1.4554 1.5141 1.4232 1.4053 1.3431 1.4443 3.3970 1.4583 2.9501 1.4076 1.4206 5.2113 1.3434 1.3944 1.4151 1.3385 1.3751 2.8526 1.3516 1.4022 1.7380 1.3855 13.8142 11.8960 12.9387 5.1306 5.2861 5.4929 5.3692 5.4022 5.5277 5.6507 5.6451 5.8270 5.8593 5.8840 5.7581 5.9665 6.0692 6.0956 6.1128 6.1381 6.1572 6.3156 6.3105 6.3079 6.4710 6.5386 7.5095 14.3327 0.0762 0.0550 0.0663 0.3026 0.0252 0.1724 0.6797 0.3584 6.5315 2.1101 4.1472 0.5446 2.7330 2.7046 0.8401 3.9897 0.2311 0.6985 1.2286 3.5341 1.0945 4.7420 6.1388 11.8279 3.4974 3.9548 2.7622 0.5706 5.0948 3.6076 4.0558 22.4828 9.8956 1.3499 19.8212 20.6596 66.2414 0.8394 13.0340 5.0584 20.2227 29.6341 0.8883 4.8643 9.9236 24.2907 6.2470 31.1711 4.4469 18.6295 4.4502 6.9403 3.9594 2.8726 11.9167 1.0798 3.9019 2.9478 139.2323 19.9044 7.4519 40.7447 10.7142 4.3127 17.9548 7.0757 9.5740 0.6126 3.3891 12.6470 31.2460 32.3555 11.4243 5.5963 11.2704 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