Gaussian 09 GINC-KIMIK2020 CBGUSER 000234074 EM64L-G09RevD.01 18-Dec-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 250.19069999999988 0 1 AuxInfo=1/0/N:14,20,8,6,5,7,16,17,18,13,19,11,10,15,12,9,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:41O1NN2NCCCCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;;s2;s3s10;s10s11;s8;s4s10;s11;s12s16;s15;s3s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s16;s17;s18;s20;s20;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9351.inp" -scrdir="/scratch/" chk=000234074.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 000234074 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 13 14 14 14 15 16 16 17 18 18 19 20 20 20 9 9 11 29 12 19 15 40 41 6 7 21 22 8 23 24 9 25 26 14 27 28 12 13 15 13 16 17 30 31 32 33 18 17 34 35 19 36 20 37 38 39 1.2133 1.4164 1.4333 1.021 1.3895 1.3388 1.4049 1.0081 1.0088 1.5323 1.535 1.1095 1.1096 1.5356 1.107 1.107 1.5176 1.1093 1.1096 1.5267 1.108 1.1081 1.4214 1.4233 1.4494 1.3859 1.4339 1.4368 1.0867 1.0959 1.0962 1.0958 1.3877 1.367 1.0982 1.0933 1.4287 1.0839 1.4949 1.1031 1.0983 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 12 15 15 40 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 14 14 27 1 1 2 12 12 13 2 2 13 3 3 10 10 10 11 8 8 8 31 31 32 4 4 10 11 11 17 12 12 16 15 15 19 3 3 18 19 19 19 37 37 38 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 29 29 19 40 41 41 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 2 7 7 13 15 15 13 16 16 10 17 17 11 30 30 31 32 33 32 33 33 10 18 18 17 34 34 16 35 35 19 36 36 18 20 20 37 38 39 38 39 39 126.5299 118.4451 115.0245 118.4039 117.8051 117.3222 113.4403 111.4375 110.5288 110.5222 109.5965 109.5809 104.9752 111.1453 110.195 110.207 109.6563 109.6623 105.8372 110.476 109.7239 109.7203 110.3778 110.2334 106.2206 111.6868 109.8875 109.8815 109.7394 109.7353 105.7378 122.2748 124.6716 113.0536 119.2398 116.9114 123.8481 117.9357 121.4909 120.5725 123.0365 117.6034 119.3601 120.2167 118.9162 120.8613 111.6941 111.0949 111.6998 107.3285 107.451 107.3362 120.3107 120.2355 119.3752 119.9417 119.2811 120.7772 120.664 117.8215 121.5144 119.4518 121.6106 118.9321 122.8138 117.6408 119.5445 111.7668 111.3098 111.1331 107.2495 107.1808 107.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 29 29 9 9 29 29 19 19 12 12 40 40 41 41 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 13 13 15 15 12 12 15 15 12 12 13 13 2 2 16 16 2 2 13 13 3 3 10 10 4 4 10 10 11 11 34 34 15 15 36 36 3 3 3 18 18 18 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 9 9 9 9 11 11 11 11 12 12 19 19 15 15 15 15 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 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 1 7 1 7 13 16 13 16 10 17 18 20 10 18 10 18 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 14 27 28 14 27 28 14 27 28 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 3 17 3 17 11 30 11 30 4 18 4 18 10 30 10 30 17 34 17 34 16 35 16 35 19 36 19 36 12 35 12 35 3 20 3 20 37 38 39 37 38 39 -0.3642 179.6789 179.9031 -0.0539 176.824 -3.5095 -3.4353 176.2312 -0.0498 179.9384 -0.7228 179.6269 -23.2597 159.9848 -164.3956 18.8489 179.9791 -58.2481 58.1905 57.8528 179.6257 -63.9358 -57.9192 63.8536 -179.7078 179.8338 -58.2462 58.0971 -57.5032 64.4168 -179.24 57.1901 179.1101 -64.5467 179.9932 -57.9755 57.9714 57.907 179.9383 -64.1148 -57.9014 64.1299 -179.9232 -0.541 179.4147 -122.075 57.8808 120.8924 -59.1519 -60.1478 -179.9527 60.2288 177.7358 57.9309 -61.8876 61.9581 -57.8468 -177.6653 -179.2153 0.7966 0.498 -179.49 -0.4723 178.6599 179.8355 -1.0323 -176.9732 -0.1899 2.7257 179.509 179.4821 0.367 -0.1876 -179.3027 -179.1325 0.8168 0.5253 -179.5254 179.5414 -0.3505 -0.4699 179.6382 176.267 -2.8689 -0.5188 -179.6547 -0.1891 179.6987 179.8623 -0.2498 1.0212 -179.3349 -179.8196 -0.1758 0.2115 120.1117 -119.4807 -179.4506 -59.5504 60.8572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 10232 LenP2D= 32196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.32D-04 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 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00297 0.00312 0.00343 0.00413 0.00555 0.00808 0.00948 0.01352 0.01409 0.01464 0.01579 0.01613 0.01692 0.01734 0.01749 0.01768 0.01879 0.01932 0.01972 0.01984 0.02048 0.02123 0.02154 0.02283 0.03458 0.03476 0.03487 0.03718 0.04183 0.04788 0.04802 0.04835 0.05414 0.05493 0.05560 0.07279 0.07420 0.08296 0.08371 0.08395 0.09468 0.12188 0.12234 0.12248 0.12995 0.15544 0.15993 0.15996 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16023 0.16053 0.16092 0.16237 0.21863 0.21897 0.21926 0.22273 0.22800 0.23110 0.23510 0.23761 0.24430 0.24739 0.25005 0.25012 0.25057 0.25239 0.25423 0.28916 0.29037 0.29458 0.30025 0.31110 0.32608 0.32646 0.32667 0.32688 0.32806 0.32813 0.32853 0.32923 0.32935 0.33334 0.33726 0.33837 0.33915 0.34143 0.34144 0.34301 0.34446 0.35151 0.35517 0.35561 0.37173 0.38170 0.38592 0.40231 0.40821 0.41843 0.42269 0.44157 0.44184 0.45452 0.46216 0.46403 0.46764 0.47463 0.47941 0.52175 0.55724 0.88394 RFO step: Lambda=-1.58713426D-07. 1 2 3 0.00188497 0.00000274 0.00000000 0.00000228 0.00000134 0.00000134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.39021 2.64617 2.69267 1.93395 2.62674 2.55754 2.62567 1.91668 1.92021 2.91841 2.91094 2.09042 2.09091 2.92155 2.09925 2.09925 2.90811 2.09855 2.09829 2.91741 2.09549 2.09555 2.73444 2.69426 2.74425 2.65868 2.71201 2.70413 2.07770 2.09122 2.08903 2.09120 2.65956 2.63428 2.06158 2.06781 2.70187 2.07219 2.86500 2.08013 2.09104 2.09121 2.26093 2.01282 2.00944 2.04791 2.13029 2.09489 2.05800 1.96085 1.92090 1.91982 1.90465 1.90622 1.84790 1.97067 1.91473 1.91429 1.90276 1.90294 1.85480 1.97020 1.91329 1.91533 1.90072 1.90510 1.85563 1.97081 1.90436 1.90455 1.91334 1.91330 1.85377 2.16024 2.15056 1.97239 2.07968 2.04266 2.16085 2.05648 2.13653 2.09017 2.16374 2.05668 2.06277 2.11665 2.10367 2.06286 1.93743 1.94586 1.93749 1.88097 1.87830 1.88101 2.11381 2.11139 2.05798 2.08379 2.07619 2.12320 2.13331 2.04010 2.10978 2.10856 2.09666 2.07796 2.14551 2.04434 2.09334 1.90863 1.94265 1.94217 1.89917 1.89821 1.87185 0.00328 -3.13560 -3.14079 0.00352 3.13536 -0.00732 -0.00376 3.13674 -0.00002 3.14138 -0.00003 3.14075 -0.00131 3.14030 3.14137 -0.00021 3.13860 -1.01848 1.01260 1.01240 3.13850 -1.11361 -1.01712 1.10898 3.14006 -3.13392 -1.01180 1.02005 -0.99849 1.12364 -3.12770 1.01409 3.13621 -1.11513 3.13931 -1.01158 1.00693 1.00648 3.13878 -1.12590 -1.01149 1.12081 3.13932 0.04519 -3.09910 -2.08402 1.05487 2.18014 -0.96415 -1.04382 -3.14117 1.04458 3.11211 1.01476 -1.08267 1.08364 -1.01372 -3.11115 -3.14156 0.00022 0.00008 -3.14132 -0.00024 3.14147 3.14130 -0.00017 3.14151 -0.00009 -0.00003 3.14155 3.14057 -0.00114 0.00004 3.14151 -3.14030 0.00080 0.00018 3.14129 -3.14142 0.00032 0.00000 -3.14145 -3.14155 -0.00008 0.00005 3.14153 -0.00020 3.14124 -3.14129 0.00015 0.00001 -3.14074 -3.14147 0.00097 0.01075 2.10968 -2.08666 -3.13163 -1.03271 1.05414 0.00016 -0.00010 0.00002 0.00000 -0.00001 0.00002 -0.00007 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00026 0.00023 0.00019 0.00025 0.00020 0.00015 0.00022 0.00062 0.00088 0.00067 0.00094 0.00062 0.00089 -0.00005 -0.00007 -0.00008 -0.00002 -0.00004 -0.00005 -0.00006 -0.00008 -0.00009 -0.00031 -0.00028 -0.00028 -0.00025 0.00033 0.00059 0.00030 0.00056 0.00028 0.00017 0.00032 0.00020 -0.00006 -0.00031 -0.00016 -0.00041 -0.00018 0.00006 -0.00007 0.00017 0.00008 0.00000 0.00006 -0.00002 -0.00005 0.00017 0.00006 0.00029 0.00012 0.00020 -0.00012 -0.00004 -0.00022 -0.00029 -0.00045 -0.00052 -0.00017 -0.00013 -0.00022 -0.00011 -0.00006 -0.00016 0.00011 -0.00019 0.00004 -0.00001 -0.00002 0.00003 0.00016 0.00009 0.00009 0.00005 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00009 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00008 0.00011 -0.00003 0.00003 -0.00006 0.00012 -0.00005 0.00000 0.00003 -0.00002 -0.00006 0.00007 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00006 -0.00009 0.00007 -0.00014 0.00019 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00010 0.00019 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00006 -0.00005 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00008 -0.00008 0.00004 -0.00004 0.00000 -0.00001 -0.00004 0.00005 -0.00007 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00049 0.00075 0.00003 0.00029 -0.00125 -0.00125 -0.00079 -0.00079 0.00006 0.00012 -0.00018 0.00032 0.00004 -0.00006 0.00040 0.00030 -0.00009 -0.00006 -0.00007 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00085 0.00065 0.00053 0.00085 0.00065 0.00052 0.00082 0.00062 0.00050 0.00005 0.00005 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00293 0.00268 0.00311 0.00285 0.00319 0.00293 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00008 0.00001 0.00009 0.00014 0.00000 0.00004 -0.00019 -0.00009 -0.00009 0.00000 -0.00007 -0.00012 -0.00007 -0.00012 0.00004 0.00025 0.00004 0.00025 -0.00001 -0.00011 0.00005 -0.00005 0.00007 0.00003 -0.00003 -0.00007 -0.00003 0.00007 -0.00024 -0.00014 0.00017 -0.00035 0.00021 -0.00031 -0.00081 -0.00084 -0.00082 -0.00032 -0.00035 -0.00033 0.00030 -0.00035 -0.00004 0.00001 -0.00002 0.00004 -0.00019 -0.00012 -0.00010 0.00003 -0.00010 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00009 -0.00019 0.00007 0.00002 -0.00009 -0.00011 -0.00003 -0.00006 -0.00007 -0.00006 -0.00002 -0.00004 0.00002 0.00001 -0.00019 -0.00004 0.00005 -0.00003 -0.00004 -0.00006 0.00002 -0.00009 0.00006 0.00002 -0.00007 -0.00001 0.00008 -0.00009 -0.00001 0.00002 -0.00003 0.00009 0.00002 -0.00005 0.00006 -0.00004 0.00003 0.00000 0.00000 -0.00005 -0.00001 0.00012 -0.00025 0.00020 0.00000 -0.00008 0.00002 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00033 0.00034 -0.00003 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00009 0.00011 -0.00003 0.00004 0.00015 -0.00019 -0.00004 -0.00002 -0.00004 0.00005 0.00000 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00004 0.00012 -0.00016 0.00002 -0.00004 0.00002 0.00006 -0.00016 0.00010 -0.00010 -0.00007 -0.00006 0.00010 0.00013 0.00001 0.00115 0.00114 0.00054 0.00053 -0.00191 -0.00181 -0.00130 -0.00119 0.00019 0.00023 -0.00006 0.00051 0.00008 0.00010 0.00218 0.00220 -0.00011 -0.00006 -0.00005 0.00000 0.00005 0.00006 -0.00004 0.00001 0.00002 0.00125 0.00088 0.00094 0.00115 0.00079 0.00085 0.00122 0.00085 0.00091 0.00030 0.00025 0.00031 0.00024 0.00019 0.00025 0.00022 0.00017 0.00023 0.00355 0.00356 0.00378 0.00379 0.00381 0.00382 -0.00005 -0.00008 -0.00010 -0.00001 -0.00004 -0.00007 -0.00005 -0.00008 -0.00010 -0.00032 -0.00036 -0.00020 -0.00024 0.00042 0.00073 0.00030 0.00060 0.00010 0.00008 0.00022 0.00020 -0.00013 -0.00043 -0.00023 -0.00053 -0.00013 0.00031 -0.00003 0.00041 0.00007 -0.00011 0.00011 -0.00007 0.00002 0.00020 0.00004 0.00022 0.00009 0.00028 -0.00037 -0.00018 -0.00005 -0.00064 -0.00024 -0.00082 -0.00098 -0.00097 -0.00104 -0.00043 -0.00042 -0.00049 2.39052 2.64582 2.69262 1.93397 2.62673 2.55757 2.62548 1.91657 1.92011 2.91844 2.91084 2.09038 2.09091 2.92153 2.09922 2.09922 2.90805 2.09855 2.09831 2.91742 2.09547 2.09553 2.73453 2.69407 2.74432 2.65869 2.71192 2.70402 2.07767 2.09116 2.08896 2.09114 2.65954 2.63425 2.06160 2.06782 2.70168 2.07215 2.86505 2.08009 2.09100 2.09116 2.26095 2.01273 2.00950 2.04793 2.13023 2.09488 2.05808 1.96076 1.92089 1.91984 1.90461 1.90632 1.84792 1.97061 1.91479 1.91426 1.90279 1.90294 1.85480 1.97015 1.91327 1.91545 1.90047 1.90530 1.85562 1.97073 1.90438 1.90458 1.91333 1.91331 1.85380 2.16023 2.15023 1.97272 2.07965 2.04268 2.16085 2.05641 2.13662 2.09016 2.16365 2.05679 2.06274 2.11670 2.10382 2.06267 1.93739 1.94584 1.93745 1.88102 1.87830 1.88105 2.11382 2.11141 2.05795 2.08377 2.07621 2.12321 2.13335 2.04022 2.10962 2.10858 2.09662 2.07798 2.14557 2.04418 2.09344 1.90853 1.94258 1.94211 1.89927 1.89834 1.87186 0.00443 -3.13446 -3.14025 0.00405 3.13345 -0.00913 -0.00506 3.13554 0.00017 -3.14158 -0.00009 3.14126 -0.00122 3.14040 -3.13964 0.00199 3.13850 -1.01855 1.01255 1.01240 3.13854 -1.11355 -1.01716 1.10899 3.14008 -3.13267 -1.01091 1.02099 -0.99733 1.12443 -3.12685 1.01530 3.13706 -1.11422 3.13960 -1.01133 1.00724 1.00671 3.13896 -1.12565 -1.01127 1.12098 3.13955 0.04874 -3.09554 -2.08024 1.05866 2.18396 -0.96033 -1.04387 -3.14125 1.04448 3.11210 1.01472 -1.08274 1.08359 -1.01379 -3.11125 3.14131 -0.00014 -0.00012 -3.14156 0.00018 -3.14098 3.14159 0.00043 -3.14157 -0.00001 0.00020 -3.14143 3.14045 -0.00157 -0.00019 3.14099 -3.14044 0.00111 0.00015 -3.14149 -3.14135 0.00021 0.00010 -3.14152 -3.14154 0.00013 0.00009 -3.14144 -0.00011 3.14152 3.14153 -0.00003 -0.00004 -3.14138 3.14148 0.00014 0.00977 2.10871 -2.08770 -3.13206 -1.03313 1.05365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000019 0.006593 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.804880e-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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 13 14 14 14 15 16 16 17 18 18 19 20 20 20 9 9 11 29 12 19 15 40 41 6 7 21 22 8 23 24 9 25 26 14 27 28 12 13 15 13 16 17 30 31 32 33 18 17 34 35 19 36 20 37 38 39 1.2648 1.4003 1.4249 1.0234 1.39 1.3534 1.3894 1.0143 1.0161 1.5444 1.5404 1.1062 1.1065 1.546 1.1109 1.1109 1.5389 1.1105 1.1104 1.5438 1.1089 1.1089 1.447 1.4257 1.4522 1.4069 1.4351 1.431 1.0995 1.1066 1.1055 1.1066 1.4074 1.394 1.0909 1.0942 1.4298 1.0966 1.5161 1.1008 1.1065 1.1066 -DE/DX = 0.0002|-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 = -0.0001|-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 9 9 11 12 15 15 40 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 14 14 27 1 1 2 12 12 13 2 2 13 3 3 10 10 10 11 8 8 8 31 31 32 4 4 10 11 11 17 12 12 16 15 15 19 3 3 18 19 19 19 37 37 38 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 29 29 19 40 41 41 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 2 7 7 13 15 15 13 16 16 10 17 17 11 30 30 31 32 33 32 33 33 10 18 18 17 34 34 16 35 35 19 36 36 18 20 20 37 38 39 38 39 39 129.5416 115.326 115.1323 117.3367 122.0569 120.0284 117.9147 112.3486 110.0592 109.9976 109.1281 109.2186 105.8766 112.9109 109.706 109.6808 109.0201 109.0302 106.2721 112.8839 109.6232 109.7401 108.9033 109.1545 106.3196 112.9192 109.1119 109.1225 109.6265 109.624 106.2134 123.7724 123.218 113.0095 119.1568 117.0357 123.8074 117.8276 122.4143 119.7581 123.9733 117.8389 118.1878 121.2753 120.5314 118.1932 111.0064 111.4894 111.0098 107.7719 107.6188 107.7737 121.1126 120.9737 117.9138 119.3925 118.9569 121.6506 122.2295 116.8891 120.8814 120.8117 120.1299 119.0584 122.9288 117.1319 119.9393 109.3565 111.3056 111.2783 108.8147 108.7595 107.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 11 29 29 9 9 29 29 19 19 12 12 40 40 41 41 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 13 13 15 15 12 12 15 15 12 12 13 13 2 2 16 16 2 2 13 13 3 3 10 10 4 4 10 10 11 11 34 34 15 15 36 36 3 3 3 18 18 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 9 9 9 9 11 11 11 11 12 12 19 19 15 15 15 15 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 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 1 7 1 7 13 16 13 16 10 17 18 20 10 18 10 18 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 14 27 28 14 27 28 14 27 28 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 3 17 3 17 11 30 11 30 4 18 4 18 10 30 10 30 17 34 17 34 16 35 16 35 19 36 19 36 12 35 12 35 3 20 3 20 37 38 39 37 38 0.1879 -179.6564 -179.9538 0.2019 179.6429 -0.4196 -0.2156 179.7219 -0.0011 -180.012 -0.0016 179.9515 -0.0748 179.9259 -180.013 -0.0123 179.8288 -58.3548 58.0176 58.0061 179.8225 -63.8051 -58.2767 63.5397 179.9121 -179.5605 -57.9716 58.4446 -57.2092 64.3797 -179.2041 58.1029 179.6917 -63.8921 179.869 -57.9593 57.6928 57.667 179.8387 -64.5092 -57.954 64.2178 179.8698 2.5892 -177.5656 -119.4056 60.4396 124.913 -55.2418 -59.8065 -179.976 59.8498 178.311 58.1415 -62.0327 62.0879 -58.0816 -178.2558 180.0017 0.0126 0.0046 -179.9844 -0.0139 -180.0068 179.983 -0.0099 -180.0045 -0.0053 -0.0015 -180.0022 179.9417 -0.0653 0.0025 179.9955 -179.9261 0.0461 0.0102 -180.0176 -179.9899 0.0185 -0.0001 -179.9918 -179.9978 -0.0045 0.0029 -180.0037 -0.0113 179.98 180.0172 0.0086 0.0007 -179.9512 180.0073 0.0554 0.6162 120.8755 -119.5571 -179.4292 -59.1699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:14,20,8,6,5,7,16,17,18,13,19,11,10,15,12,9,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:41O1NN2NCCCCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;;s2;s3s10;s10s11;s8;s4s10;s11;s12s16;s15;s3s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s16;s17;s18;s20;s20;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305110 0.000000 6.466269 5.636879 0.000000 7.233878 5.203421 4.241408 0.000000 2.779892 3.784534 9.058314 8.928522 0.000000 4.302158 4.980622 10.458198 9.924288 1.532274 0.000000 2.422840 2.448001 7.997736 7.460761 1.535039 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3.711121 5.201954 5.573571 7.017301 4.596384 8.121858 3.088482 2.859532 1.435134 2.473574 2.458320 9.527005 4.310333 0.000000 4.273178 3.762488 2.416097 4.941807 6.965623 8.410804 5.973652 9.508040 4.478115 2.469340 2.442659 1.430965 2.817609 10.919925 3.777834 1.394003 0.000000 7.828585 6.183052 2.445336 2.433931 9.988516 11.169386 8.614112 12.536883 7.463532 2.450133 4.916672 2.769146 3.785739 13.739662 1.407381 5.084657 4.200103 0.000000 7.720351 6.449426 1.353390 3.742034 10.152465 11.454366 8.897648 12.727582 7.587051 2.820110 5.059923 2.343414 4.242571 14.026413 2.467056 4.815528 3.642820 1.429770 0.000000 9.076149 7.934554 2.449829 4.984470 11.593962 12.925272 10.375476 14.169093 9.029819 4.336191 6.530387 3.725095 5.758078 15.492691 3.849093 6.148157 4.864914 2.550776 1.516091 0.000000 2.744741 4.100826 9.224728 9.251704 1.106203 2.186466 2.171007 2.813982 2.784602 7.718150 5.273262 7.917633 6.482133 4.255152 9.002537 5.552721 6.915986 10.157753 10.223487 11.627878 0.000000 2.788685 4.083618 9.214856 9.212729 1.106462 2.185869 2.172368 2.815234 2.793123 7.695166 5.259536 7.906340 6.456374 4.254257 8.972301 5.555498 6.916776 10.130988 10.205802 11.612037 1.765678 0.000000 4.844033 5.143019 10.755803 9.743905 2.185416 1.110873 2.798817 2.177989 4.237278 8.805923 6.540482 9.378761 7.414497 2.797129 9.862282 7.282602 8.659037 11.174814 11.544636 13.030100 3.103110 2.546267 0.000000 4.818639 5.154957 10.763109 9.778335 2.185091 1.110874 2.795758 2.178121 4.230506 8.824271 6.550033 9.387032 7.435013 2.799550 9.887773 7.279640 8.657579 11.197244 11.558823 13.042881 2.548444 3.102555 1.777536 0.000000 3.167257 2.722493 8.287255 7.298890 2.180603 2.793291 1.110503 4.235928 2.169966 6.286379 4.091156 6.908817 4.904260 5.255739 7.346019 4.983229 6.312090 8.645895 9.027483 10.517517 2.533852 3.091720 3.124060 2.566023 0.000000 3.198492 2.687990 8.267478 7.242847 2.182009 2.798814 1.110369 4.242145 2.173128 6.249920 4.064741 6.887108 4.862142 5.262004 7.301316 4.977425 6.304007 8.606523 8.998975 10.491452 3.091574 2.533702 2.575447 3.126710 1.777389 0.000000 5.238415 6.533184 11.798142 11.607075 2.800274 2.177707 4.232489 1.108885 5.256195 10.234483 7.793264 10.485745 8.945086 2.182444 11.475403 8.112137 9.476878 12.676762 12.789545 14.202485 2.583147 3.133859 3.091847 2.530274 4.425454 4.774232 0.000000 5.258475 6.521908 11.788808 11.576980 2.798358 2.177868 4.233095 1.108915 5.259288 10.216695 7.783046 10.475804 8.926303 2.182435 11.451802 8.111906 9.475254 12.655068 12.774371 14.188252 3.127832 2.582297 2.532291 3.092065 4.769294 4.432806 1.773696 0.000000 3.219320 1.023405 6.167465 4.935344 4.009112 4.955021 2.488609 6.412014 2.057720 3.960078 2.077583 4.789120 2.536290 7.497862 4.958338 3.388510 4.519956 6.285659 6.767293 8.279666 4.446984 4.414114 4.943519 4.970523 2.513041 2.447259 6.696099 6.674913 0.000000 4.874526 2.607811 4.692258 2.675660 6.249053 7.213315 4.746262 8.676559 4.004184 2.198696 2.156353 3.481277 1.099472 9.741028 2.804335 3.445054 3.916732 4.193813 4.938073 6.440424 6.605794 6.570518 7.142639 7.172730 4.679390 4.622535 8.939618 8.914305 2.264609 0.000000 7.097899 7.711702 13.310673 12.311743 4.279275 2.842543 5.297010 2.198383 6.699819 11.405543 9.105867 11.939650 10.013829 1.106626 12.464711 9.756352 11.144292 13.780973 14.135361 15.614805 4.818753 4.477743 2.610414 3.163413 5.477590 5.185853 3.108880 2.549064 7.529101 9.727698 0.000000 7.482639 8.515516 13.990240 13.395399 4.773353 3.538657 6.078168 2.203600 7.336815 12.263979 9.863224 12.645800 10.909320 1.105465 13.422213 10.325085 11.710380 14.691086 14.918176 16.366154 4.941798 4.941608 3.813641 3.815639 6.245496 6.251887 2.530422 2.530022 8.493153 10.749321 1.787028 0.000000 7.083257 7.721865 13.319478 12.340954 4.280910 2.842929 5.297076 2.198418 6.697834 11.422174 9.115191 11.948930 10.031299 1.106615 12.487188 9.756962 11.146097 13.801646 14.149709 15.628348 4.482188 4.819494 3.160271 2.613454 5.179475 5.483209 2.548771 3.108894 7.548675 9.751741 1.786212 1.787040 0.000000 2.203223 2.738399 4.590182 6.268906 5.027755 6.540639 4.317381 7.496438 2.784837 3.950255 2.183069 3.467965 3.437868 8.962124 5.401262 1.090942 2.174722 6.148441 5.782698 7.039512 4.895738 4.913595 6.903349 6.890269 4.826597 4.836151 7.413215 7.422062 3.744139 4.329860 9.259942 9.684454 9.253135 0.000000 4.731297 4.668897 2.587388 5.882900 7.544502 9.042457 6.711931 10.024438 5.179059 3.446338 3.445210 2.159016 3.911530 11.487172 4.629438 2.169432 1.094239 4.793223 3.935714 4.895044 7.400413 7.409937 9.352064 9.344044 7.109062 7.110062 9.922066 9.926305 5.503251 5.010799 11.762369 12.211266 11.759113 2.528115 0.000000 8.869943 7.124656 3.415619 2.683894 10.937738 12.063385 9.524414 13.464920 8.442937 3.455047 5.917916 3.864513 4.701591 14.622424 2.175427 6.167045 5.295281 1.096556 2.183956 2.742131 11.137751 11.107064 12.026452 12.052805 9.506795 9.463253 13.632427 13.607438 7.130291 4.939822 14.629479 15.597273 14.653528 7.236637 5.859338 0.000000 9.046938 8.177777 2.503666 5.859465 11.694049 13.089504 10.574262 14.255630 9.153811 4.811723 6.753276 3.891912 6.187308 15.634070 4.615061 6.140336 4.773815 3.452300 2.148595 1.100756 11.660932 11.653286 13.251911 13.257560 10.777576 10.760534 14.234434 14.226372 8.643278 6.995050 15.803392 16.459181 15.811164 6.913958 4.557324 3.804105 0.000000 9.705520 8.484514 3.196226 5.191709 12.174121 13.475432 10.922449 14.745413 9.613365 4.850827 7.105267 4.383530 6.257745 16.044577 4.199327 6.800756 5.557065 2.866105 2.177621 1.106531 12.166004 12.275425 13.612594 13.511780 10.963181 11.077075 14.743882 14.833726 8.774652 6.859465 16.195168 16.934810 16.112875 7.709234 5.621921 2.788981 1.794915 0.000000 9.698612 8.479540 3.188269 5.199989 12.160877 13.465933 10.918677 14.729133 9.607790 4.849600 7.100132 4.377138 6.255983 16.031324 4.204202 6.792229 5.547400 2.873966 2.177349 1.106623 12.276527 12.128634 13.490612 13.623097 11.107842 10.934749 14.830738 14.706960 8.770872 6.860222 16.086751 16.917396 16.201318 7.699097 5.609406 2.804100 1.794371 1.781916 0.000000 6.889963 4.638510 4.902235 1.014264 8.207193 9.056801 6.680137 10.559463 6.032887 2.705499 4.030187 4.131050 2.665769 11.523604 2.110746 5.091085 5.107796 3.362011 4.573220 5.901703 8.590827 8.548884 8.896243 8.933937 6.508219 6.446764 10.863072 10.831252 4.198445 2.031139 11.437443 12.566553 11.468529 6.100759 6.133989 3.696265 6.717889 6.141405 6.148547 0.000000 8.363074 6.218409 4.853432 1.016130 9.888093 10.782757 8.373227 12.276516 7.618140 3.394248 5.385135 4.563200 3.979409 13.260049 2.091922 6.184868 5.831852 2.642548 4.064855 5.082387 10.231611 10.189920 10.625614 10.663075 8.214361 8.156147 12.558143 12.525396 5.884714 3.644661 13.171884 14.299247 13.203977 7.259879 6.717524 2.456476 6.064640 5.157568 5.169383 1.739609 0.000000 1.2264080 0.0936772 0.0873192 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 10184 LenP2D= 31975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.51D-04 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -860.229358806615 -860.245369325005 -0.016010518390 -860.516276809566 -0.270907484562 -859.723004641364 0.793272168202 -860.598972811131 -0.875968169767 -860.672551141843 -0.073578330712 -860.674217523643 -0.001666381800 -860.674303902683 -0.000086379041 -860.674383087203 -0.000079184520 -860.674388051180 -0.000004963977 -860.674382014998 0.000006036182 -860.674381982165 0.000000032833 -860.674382282372 -0.000000300207 -860.674382353252 -0.000000070880 -860.674382376023 -0.000000022771 -860.674382377691 -0.000000001668 -860.674382377704 -0.000000000012 -860.674382377745 -0.000000000042 -860.674382378 18 8.569958266424e+02 -4.814149227854e+03 1.690964857050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57010083e-01 2.66030213e+00 -2.41830606e-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 8 7 7 7 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 -0.006466230 -0.071523523 -0.005515525 0.004484915 -0.008091441 -0.000242183 -0.006921178 -0.011006470 0.000470421 -0.002131450 -0.009589898 -0.005610244 0.001444416 -0.000338303 0.000128041 0.000179128 -0.004881714 -0.000423456 -0.006877203 0.000695636 0.000165409 -0.000791572 -0.000464966 0.000025961 0.016336946 0.073648216 0.005534311 0.000423824 0.010201349 0.000993405 -0.020556818 -0.000766213 -0.000059297 0.007274644 -0.017233026 -0.001094063 0.013981921 0.003139145 -0.000237120 -0.006205483 -0.002584031 -0.000228462 -0.009487757 0.014432631 0.003657599 -0.022838579 -0.004360631 0.000113350 0.023073989 0.000438455 0.000015987 0.002924209 -0.011598855 0.000451446 -0.000716485 0.004480480 -0.001231975 0.008870311 -0.009833473 0.000385029 -0.000276273 0.002133475 0.000814355 -0.000208132 0.002392641 -0.000535123 -0.000265987 0.000226545 0.002377672 -0.000273118 0.000588885 -0.002364961 0.001097723 -0.000307937 -0.000286313 0.001029251 -0.000371100 0.000105222 0.000959989 0.000444271 -0.000844247 0.000955853 0.000394379 0.000909119 -0.003437805 0.000670652 -0.000185842 -0.005300374 0.006356672 0.000757936 0.000432374 0.003355143 0.006033305 -0.005823002 -0.003239694 -0.000328844 0.000515951 0.004362733 -0.005386005 0.004430388 0.005169285 0.000034376 0.001266599 0.000221207 0.000024974 0.005633307 0.005809182 0.000177703 -0.003957704 0.001230006 -0.000075555 0.003757262 0.003176563 -0.003402851 0.003604969 0.003021928 0.003257386 -0.010030736 0.004256002 0.000053555 0.009887917 0.005345792 0.001565504 0.073648216 0.011014211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.685650571486 -860.685666594778 -0.000016023293 -860.685665894995 0.000000699783 -860.685666732446 -0.000000837451 -860.685666739482 -0.000000007036 -860.685666743278 -0.000000003796 -860.685666743520 -0.000000000242 -860.685666743527 -0.000000000006 -860.685666743548 -0.000000000022 -860.685666744 9 8.563161511992e+02 -4.787879347531e+03 1.678209685892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 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 -18.740724 -14.046511 -14.024132 -13.972428 -10.009027 -9.964560 -9.958370 -9.934244 -9.929953 -9.920760 -9.916235 -9.913982 -9.900076 -9.898581 -9.898022 -9.891522 -9.890806 -9.889021 -9.880410 -9.879944 -0.953973 -0.868094 -0.861955 -0.840526 -0.767120 -0.730671 -0.710570 -0.700149 -0.683966 -0.672184 -0.641538 -0.619039 -0.585330 -0.571712 -0.551986 -0.542978 -0.525604 -0.514555 -0.505648 -0.477691 -0.470934 -0.455563 -0.433487 -0.429099 -0.413043 -0.403148 -0.402269 -0.389525 -0.379695 -0.375455 -0.368580 -0.367693 -0.363588 -0.358063 -0.350540 -0.348149 -0.334482 -0.325740 -0.323518 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13251 0.85919 0.97311 0.86380 1.32534 1.03602 1.01849 0.44380 0.20995 0.38207 1.15915 0.83109 0.82257 0.75785 0.96942 0.98189 1.16650 0.10827 0.17620 0.49068 1.15976 0.83027 0.88606 0.76326 0.92047 1.13575 0.86799 -0.08806 0.27830 0.29724 1.15902 0.83141 0.81076 0.75670 0.98442 0.95388 1.21997 0.22324 0.19458 0.55811 1.17428 0.81424 0.72436 0.61546 0.84120 0.88549 0.93464 0.02667 0.10241 0.23015 1.17431 0.81424 0.72404 0.61495 0.86095 0.87720 0.91208 0.04053 0.14121 0.17771 1.17426 0.81414 0.72163 0.67280 0.86862 0.89069 0.91869 0.11011 0.18940 0.22440 1.17431 0.81428 0.72438 0.60825 0.85068 0.88012 0.91944 0.04612 0.13782 0.20107 1.17457 0.81405 0.78810 0.27229 0.87765 0.86309 0.72583 0.08458 0.03579 0.16539 1.17427 0.81382 0.74716 0.44637 0.90545 0.91188 0.81369 -0.22569 -0.20221 0.22365 1.17438 0.81403 0.76277 0.32696 0.81800 0.94562 0.80743 -0.09588 -0.23453 0.19401 1.17437 0.81381 0.76266 0.41544 0.88661 0.91216 0.78374 0.07715 0.09300 0.21852 1.17426 0.81400 0.73661 0.58722 0.91666 0.90831 0.82089 0.18623 0.18401 0.29124 1.17426 0.81436 0.72484 0.68476 0.88582 0.89779 0.91549 0.17134 0.19700 0.22942 1.17442 0.81396 0.76797 0.30056 0.95840 0.83288 0.76859 -0.14291 -0.03159 0.18703 1.17435 0.81403 0.75114 0.57408 0.95670 0.90902 0.75952 0.09181 0.10002 0.23741 1.17440 0.81396 0.75473 0.56671 0.92202 0.94679 0.73904 0.00382 0.17554 0.23515 1.17425 0.81409 0.73767 0.55682 0.90361 0.91564 0.83571 0.12858 0.14030 0.28542 1.17446 0.81404 0.77107 0.35928 0.90260 0.89504 0.74347 -0.11974 0.08057 0.21353 1.17420 0.81429 0.72551 0.72191 0.87655 0.93839 0.91766 0.16295 0.25675 0.20683 0.51152 0.26883 0.51175 0.27192 0.51354 0.30571 0.51347 0.30571 0.50854 0.25660 0.50904 0.25976 0.51380 0.28742 0.51381 0.28784 0.49939 0.19630 0.51937 0.30054 0.51093 0.28079 0.51124 0.27055 0.51093 0.28063 0.50533 0.18262 0.51195 0.22645 0.51410 0.26584 0.50720 0.23876 0.50778 0.26914 0.50768 0.26878 0.49691 0.18683 0.49432 0.19250 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 O N N N 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 -0.244289 -0.463628 -0.051056 -0.692103 -0.348896 -0.337223 -0.584738 -0.356460 0.198648 0.391608 0.487223 -0.137472 -0.619436 -0.695078 0.370688 -0.368079 -0.332150 -0.492094 0.165673 -0.795047 0.219650 0.216326 0.180758 0.180822 0.234863 0.231202 0.198785 0.198349 0.304314 0.180092 0.208281 0.218210 0.208448 0.312048 0.261597 0.220063 0.254040 0.223071 0.223544 0.316264 0.313183 0.00000 -2.33003692e-01 2.97176381e+00 6.50630058e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5922 7.5535 0.1654 7.5785 -109.2723 -110.2582 -124.2361 8.8440 0.2665 0.2096 5.3166 4.3306 -9.6472 8.8440 0.2665 0.2096 118.9445 48.9770 1.2428 63.7684 75.0040 2.6646 2.4910 -5.7666 2.0507 1.6386 -14378.6502 -980.3928 -170.4147 426.3048 -3.6960 217.4139 -4.7158 -15.2392 -12.3626 -2628.0457 -2554.1630 -243.0977 -0.7893 -1.5564 0.4872 0 -860.6856667 6.497E-9 3.851E-5 3.952729,3.2197298,-7.1724588,6.5753093,0.1981483,0.1558636 C01 [X(C16H21N3O1)] -0.2330037 2.9717638 0.065063 @ -0.000031121 -0.000156150 -0.000007987 -0.000089516 -0.000060751 0.000037727 -0.000009134 0.000003869 -0.000013974 0.000014656 -0.000011505 0.000006592 0.000020023 -0.000013688 -0.000000524 -0.000009568 0.000021420 -0.000001694 -0.000017266 -0.000064758 0.000022920 0.000009734 -0.000014119 0.000000005 0.000098712 0.000285397 -0.000040350 -0.000058076 0.000005455 0.000012913 0.000015259 -0.000029971 -0.000006748 -0.000011066 -0.000046121 -0.000025814 0.000046275 -0.000004738 -0.000018402 -0.000016497 0.000011080 -0.000004515 0.000009976 0.000071009 0.000003732 0.000037984 0.000006177 0.000028520 0.000000530 0.000045079 0.000012667 0.000002618 -0.000043920 -0.000010631 -0.000000529 0.000099886 0.000048732 0.000028894 -0.000017703 -0.000009045 0.000004272 0.000001378 0.000007806 -0.000004763 -0.000003911 0.000002650 -0.000000880 -0.000003556 -0.000006900 0.000000899 -0.000007639 0.000006258 -0.000000671 -0.000010752 -0.000009412 0.000001161 0.000020232 -0.000010060 -0.000001298 -0.000000848 0.000004620 -0.000000863 -0.000000185 -0.000002832 0.000002437 -0.000000246 0.000014512 -0.000013027 -0.000017547 -0.000000181 0.000002856 -0.000013931 -0.000016320 0.000017379 0.000004476 -0.000001465 0.000002935 -0.000014209 0.000014979 -0.000001444 -0.000001029 -0.000016946 -0.000014067 -0.000003785 -0.000002234 -0.000013704 -0.000003692 0.000000681 -0.000008864 0.000008752 0.000002842 -0.000008441 -0.000001876 0.000007652 -0.000014004 0.000009493 -0.000015574 0.000038217 -0.000022632 -0.000010698 -0.000030019 -0.000024442 -0.000003499 250.19069999999988 AuxInfo=1/0/N:14,20,8,6,5,7,16,17,18,13,19,11,10,15,12,9,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:41O1NN2NCCCCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;;s2;s3s10;s10s11;s8;s4s10;s11;s12s16;s15;s3s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s16;s17;s18;s20;s20;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000234074 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:14,20,8,6,5,7,16,17,18,13,19,11,10,15,12,9,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:41O1NN2NCCCCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;;s2;s3s10;s10s11;s8;s4s10;s11;s12s16;s15;s3s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s16;s17;s18;s20;s20;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10052.inp" -scrdir="/scratch/" chk=000234074-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 000234074 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000039 0.050240 0.009739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.749291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.6678125440 242 564 242 73 73 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 41 41 41 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 0 250.19069999999988 AuxInfo=1/0/N:14,20,8,6,5,7,16,17,18,13,19,11,10,15,12,9,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:41O1NN2NCCCCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;;s2;s3s10;s10s11;s8;s4s10;s11;s12s16;s15;s3s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s16;s17;s18;s20;s20;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351554 0.000000 6.639556 5.674672 0.000000 7.347799 5.220226 4.276480 0.000000 2.854293 3.813251 9.218690 8.923913 0.000000 4.389027 5.014233 10.595749 9.866593 1.544356 0.000000 2.469965 2.452282 8.073044 7.420985 1.540404 2.562619 0.000000 5.293580 6.354087 11.788002 11.344127 2.575693 1.546019 3.947013 0.000000 1.264846 1.400291 6.666896 6.618222 2.566069 3.941039 1.538906 5.141681 0.000000 5.420389 3.748675 2.504768 2.474800 7.543781 8.755267 6.193847 10.099376 5.013442 0.000000 3.010933 1.424897 4.249954 4.369489 5.109112 6.396252 3.845615 7.679481 2.555715 2.468779 0.000000 5.379134 4.285961 1.390012 3.760270 7.872591 9.226594 6.693762 10.446792 5.311226 1.447003 2.861780 0.000000 4.394624 2.425155 3.777096 2.963440 6.237258 7.384092 4.831761 8.765705 3.773696 1.425743 1.406912 2.477258 0.000000 6.764759 7.589469 13.147684 12.370338 3.955379 2.575378 5.137988 1.543830 6.481377 11.329825 8.966948 11.785925 9.953981 0.000000 6.818025 4.963804 2.887272 1.389443 8.774603 9.887978 7.350747 11.293339 6.303666 1.452193 3.819683 2.472445 2.538823 12.447466 0.000000 2.928869 2.506442 3.711121 5.201955 5.573571 7.017301 4.596384 8.121858 3.088482 2.859532 1.435134 2.473574 2.458320 9.527005 4.310333 0.000000 4.273177 3.762488 2.416097 4.941807 6.965623 8.410804 5.973652 9.508040 4.478114 2.469339 2.442659 1.430964 2.817609 10.919925 3.777835 1.394003 0.000000 7.828585 6.183052 2.445336 2.433931 9.988516 11.169387 8.614113 12.536883 7.463532 2.450133 4.916673 2.769146 3.785740 13.739663 1.407381 5.084658 4.200104 0.000000 7.720352 6.449426 1.353391 3.742034 10.152465 11.454366 8.897649 12.727582 7.587051 2.820110 5.059923 2.343415 4.242571 14.026413 2.467057 4.815528 3.642821 1.429770 0.000000 9.076149 7.934554 2.449830 4.984470 11.593962 12.925272 10.375477 14.169094 9.029819 4.336191 6.530387 3.725095 5.758078 15.492691 3.849094 6.148158 4.864914 2.550776 1.516091 0.000000 2.744741 4.100826 9.224728 9.251705 1.106203 2.186466 2.171007 2.813982 2.784602 7.718150 5.273262 7.917633 6.482134 4.255152 9.002538 5.552721 6.915986 10.157754 10.223487 11.627879 0.000000 2.788685 4.083618 9.214856 9.212730 1.106462 2.185869 2.172368 2.815234 2.793123 7.695166 5.259536 7.906340 6.456374 4.254257 8.972302 5.555498 6.916776 10.130989 10.205803 11.612037 1.765678 0.000000 4.844033 5.143019 10.755802 9.743905 2.185416 1.110873 2.798816 2.177990 4.237278 8.805923 6.540481 9.378760 7.414496 2.797129 9.862282 7.282601 8.659037 11.174814 11.544636 13.030100 3.103109 2.546267 0.000000 4.818638 5.154956 10.763108 9.778336 2.185091 1.110874 2.795757 2.178120 4.230506 8.824271 6.550033 9.387032 7.435013 2.799551 9.887773 7.279640 8.657579 11.197244 11.558823 13.042881 2.548443 3.102555 1.777537 0.000000 3.167257 2.722493 8.287255 7.298891 2.180603 2.793292 1.110503 4.235928 2.169967 6.286379 4.091156 6.908817 4.904260 5.255740 7.346019 4.983229 6.312090 8.645895 9.027483 10.517517 2.533852 3.091721 3.124059 2.566023 0.000000 3.198491 2.687990 8.267478 7.242848 2.182009 2.798814 1.110369 4.242145 2.173128 6.249920 4.064741 6.887108 4.862142 5.262004 7.301317 4.977424 6.304007 8.606523 8.998975 10.491452 3.091573 2.533702 2.575447 3.126710 1.777389 0.000000 5.238415 6.533184 11.798142 11.607076 2.800274 2.177707 4.232489 1.108885 5.256195 10.234482 7.793263 10.485745 8.945086 2.182445 11.475403 8.112137 9.476877 12.676762 12.789545 14.202485 2.583146 3.133859 3.091848 2.530274 4.425454 4.774232 0.000000 5.258475 6.521908 11.788808 11.576981 2.798358 2.177868 4.233095 1.108915 5.259288 10.216695 7.783046 10.475804 8.926304 2.182435 11.451803 8.111906 9.475254 12.655069 12.774371 14.188253 3.127832 2.582297 2.532292 3.092065 4.769294 4.432806 1.773697 0.000000 3.219320 1.023404 6.167465 4.935345 4.009112 4.955021 2.488610 6.412013 2.057720 3.960078 2.077584 4.789120 2.536290 7.497863 4.958339 3.388510 4.519956 6.285659 6.767293 8.279666 4.446984 4.414115 4.943518 4.970523 2.513040 2.447259 6.696099 6.674913 0.000000 4.874526 2.607811 4.692258 2.675660 6.249053 7.213315 4.746263 8.676559 4.004185 2.198696 2.156354 3.481277 1.099473 9.741029 2.804335 3.445054 3.916732 4.193813 4.938073 6.440424 6.605795 6.570518 7.142639 7.172730 4.679390 4.622536 8.939618 8.914306 2.264609 0.000000 7.097899 7.711701 13.310673 12.311743 4.279275 2.842543 5.297009 2.198383 6.699819 11.405543 9.105867 11.939650 10.013829 1.106626 12.464711 9.756351 11.144291 13.780973 14.135361 15.614805 4.818753 4.477743 2.610414 3.163413 5.477590 5.185852 3.108880 2.549064 7.529101 9.727698 0.000000 7.482639 8.515517 13.990240 13.395400 4.773353 3.538656 6.078168 2.203600 7.336815 12.263979 9.863224 12.645800 10.909320 1.105465 13.422214 10.325085 11.710380 14.691087 14.918177 16.366154 4.941798 4.941608 3.813641 3.815639 6.245496 6.251887 2.530423 2.530022 8.493153 10.749322 1.787028 0.000000 7.083257 7.721865 13.319477 12.340954 4.280909 2.842929 5.297075 2.198417 6.697834 11.422174 9.115191 11.948929 10.031299 1.106615 12.487188 9.756962 11.146096 13.801646 14.149709 15.628347 4.482188 4.819493 3.160271 2.613454 5.179475 5.483208 2.548771 3.108893 7.548674 9.751741 1.786212 1.787040 0.000000 2.203224 2.738399 4.590181 6.268905 5.027755 6.540639 4.317382 7.496438 2.784837 3.950254 2.183068 3.467964 3.437867 8.962125 5.401262 1.090942 2.174722 6.148441 5.782697 7.039512 4.895739 4.913595 6.903349 6.890269 4.826597 4.836152 7.413215 7.422063 3.744139 4.329860 9.259943 9.684454 9.253135 0.000000 4.731297 4.668898 2.587388 5.882900 7.544502 9.042457 6.711931 10.024438 5.179059 3.446338 3.445210 2.159015 3.911530 11.487173 4.629439 2.169432 1.094239 4.793224 3.935714 4.895044 7.400414 7.409937 9.352064 9.344043 7.109062 7.110062 9.922066 9.926305 5.503251 5.010799 11.762368 12.211266 11.759113 2.528115 0.000000 8.869944 7.124656 3.415620 2.683894 10.937738 12.063386 9.524415 13.464920 8.442937 3.455047 5.917916 3.864514 4.701591 14.622425 2.175427 6.167046 5.295282 1.096556 2.183956 2.742132 11.137751 11.107064 12.026452 12.052805 9.506795 9.463253 13.632427 13.607439 7.130292 4.939822 14.629479 15.597273 14.653528 7.236637 5.859339 0.000000 9.046939 8.177778 2.503667 5.859465 11.694049 13.089504 10.574263 14.255630 9.153812 4.811723 6.753276 3.891912 6.187308 15.634071 4.615062 6.140336 4.773815 3.452301 2.148595 1.100756 11.660932 11.653286 13.251911 13.257560 10.777577 10.760535 14.234434 14.226373 8.643279 6.995051 15.803392 16.459182 15.811164 6.913958 4.557325 3.804106 0.000000 9.705520 8.484515 3.196226 5.191710 12.174122 13.475432 10.922450 14.745414 9.613365 4.850827 7.105267 4.383531 6.257746 16.044578 4.199327 6.800756 5.557066 2.866105 2.177621 1.106530 12.166005 12.275426 13.612594 13.511780 10.963181 11.077075 14.743882 14.833726 8.774653 6.859466 16.195168 16.934810 16.112875 7.709234 5.621921 2.788981 1.794915 0.000000 9.698613 8.479540 3.188269 5.199989 12.160878 13.465934 10.918678 14.729133 9.607791 4.849600 7.100132 4.377138 6.255983 16.031325 4.204203 6.792230 5.547401 2.873966 2.177349 1.106623 12.276527 12.128635 13.490612 13.623097 11.107843 10.934749 14.830738 14.706961 8.770873 6.860222 16.086751 16.917397 16.201319 7.699097 5.609407 2.804101 1.794372 1.781916 0.000000 6.889962 4.638510 4.902235 1.014264 8.207193 9.056801 6.680137 10.559462 6.032887 2.705499 4.030187 4.131051 2.665769 11.523604 2.110745 5.091085 5.107796 3.362011 4.573220 5.901704 8.590827 8.548884 8.896242 8.933936 6.508219 6.446764 10.863072 10.831253 4.198445 2.031138 11.437443 12.566553 11.468529 6.100758 6.133989 3.696265 6.717890 6.141406 6.148547 0.000000 8.363074 6.218409 4.853433 1.016130 9.888093 10.782758 8.373228 12.276517 7.618141 3.394249 5.385135 4.563200 3.979410 13.260050 2.091922 6.184868 5.831852 2.642548 4.064855 5.082387 10.231611 10.189920 10.625614 10.663075 8.214361 8.156148 12.558143 12.525397 5.884715 3.644661 13.171884 14.299247 13.203978 7.259879 6.717525 2.456476 6.064641 5.157568 5.169383 1.739609 0.000000 C16H21N3O 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 0 250.19069999999988 AuxInfo=1/0/N:14,20,8,6,5,7,16,17,18,13,19,11,10,15,12,9,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:41O1NN2NCCCCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;;s2;s3s10;s10s11;s8;s4s10;s11;s12s16;s15;s3s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s13;s14;s14;s14;s16;s17;s18;s20;s20;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2264079 0.0936772 0.0873192 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= 13203 NPrTT= 66913 LenC2= 10184 LenP2D= 31975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.51D-04 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -860.245186029203 -860.191160171112 0.054025858090 -860.496853336042 -0.305693164929 -860.554407028779 -0.057553692737 -860.676781256919 -0.122374228140 -860.684368159643 -0.007586902724 -860.685289955090 -0.000921795447 -860.685596614319 -0.000306659229 -860.685626625942 -0.000030011622 -860.685628818337 -0.000002192396 -860.685665972414 -0.000037154077 -860.685666089396 -0.000000116982 -860.685666169532 -0.000000080136 -860.685666295954 -0.000000126422 -860.685666303386 -0.000000007433 -860.685666303712 -0.000000000326 -860.685666303882 -0.000000000170 -860.685666303892 -0.000000000010 -860.685666304 18 8.563161383688e+02 -4.787879246222e+03 1.678209629005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469424. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.46D+02 1.64D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.33D+02 2.26D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.91D-01 9.39D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.58D-04 1.39D-03. 75 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 5.61D-08 2.97D-05. 10 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.04D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.88D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.146 10.561 202.165 0.733 -0.092 107.109 564.860 34.572 456.480 1.841 0.095 174.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2752S 2017-12-18T20:32:17.000+01:00 -18.74072 -14.04651 -14.02413 -13.97243 -10.00903 -9.96456 -9.95837 -9.93424 -9.92995 -9.92076 -9.91624 -9.91398 -9.90008 -9.89858 -9.89802 -9.89152 -9.89081 -9.88902 -9.88041 -9.87994 -0.95397 -0.86809 -0.86195 -0.84053 -0.76712 -0.73067 -0.71057 -0.70015 -0.68397 -0.67218 -0.64154 -0.61904 -0.58533 -0.57171 -0.55199 -0.54298 -0.52560 -0.51456 -0.50565 -0.47769 -0.47093 -0.45556 -0.43349 -0.42910 -0.41304 -0.40315 -0.40227 -0.38953 -0.37970 -0.37546 -0.36858 -0.36769 -0.36359 -0.35806 -0.35054 -0.34815 -0.33448 -0.32574 -0.32352 -0.31391 -0.31095 -0.30506 -0.29520 -0.29111 -0.28652 -0.28053 -0.27638 -0.25205 -0.22900 -0.20668 -0.20350 -0.18948 -0.17611 -0.06785 -0.04893 -0.01624 0.00053 0.03296 0.04081 0.05526 0.07860 0.08117 0.09091 0.10355 0.10780 0.11297 0.12462 0.13142 0.13689 0.13700 0.14645 0.15052 0.15294 0.15764 0.16568 0.16689 0.17320 0.17829 0.18121 0.18273 0.18649 0.20030 0.20114 0.20185 0.20531 0.21135 0.21797 0.22790 0.23566 0.24240 0.24308 0.24436 0.25500 0.25753 0.26575 0.26589 0.26762 0.27473 0.28230 0.28435 0.28683 0.29133 0.30218 0.31110 0.31160 0.31515 0.32628 0.33264 0.33430 0.34125 0.34170 0.35034 0.35500 0.36069 0.36662 0.36704 0.37898 0.38173 0.39410 0.39885 0.40246 0.40441 0.41300 0.42056 0.42377 0.44198 0.44246 0.44602 0.44858 0.45519 0.46434 0.46874 0.48821 0.49965 0.50362 0.51046 0.52394 0.52559 0.53251 0.54095 0.55969 0.57464 0.58291 0.60075 0.62351 0.63153 0.64699 0.66512 0.68048 0.69601 0.69872 0.72312 0.74082 0.74678 0.78983 0.79883 0.80313 0.83222 0.83515 0.85119 0.87026 0.88428 0.90743 0.91951 0.92809 0.93727 0.95413 0.96831 0.98137 0.99053 0.99597 1.00453 1.00774 1.01341 1.04337 1.07081 1.07360 1.07448 1.08285 1.08431 1.10873 1.12151 1.13209 1.13899 1.14669 1.15034 1.16451 1.17143 1.19154 1.19859 1.22487 1.28762 1.29768 1.31092 1.34674 1.37589 1.39536 1.43351 1.46046 1.50017 1.52015 1.71271 22.29476 22.43773 22.49413 22.52904 22.54965 22.58311 22.58848 22.62995 22.63627 22.64610 22.67071 22.67936 22.68141 22.73534 22.75426 22.79318 31.47900 31.49992 31.58359 41.55236 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 O N N N 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 -0.244290 -0.463622 -0.051049 -0.692103 -0.348883 -0.337216 -0.584736 -0.356447 0.198647 0.391623 0.487218 -0.137492 -0.619441 -0.695086 0.370685 -0.368078 -0.332152 -0.492089 0.165664 -0.795045 0.219646 0.216321 0.180755 0.180817 0.234863 0.231198 0.198781 0.198345 0.304312 0.180097 0.208282 0.218211 0.208449 0.312051 0.261598 0.220062 0.254039 0.223070 0.223545 0.316265 0.313184 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 O N N N C C C C C C C C C C C C C C C C -0.244290 -0.159310 -0.051049 -0.062654 0.087084 0.024356 -0.118674 0.040679 0.198647 0.391623 0.487218 -0.137492 -0.439344 -0.060143 0.370685 -0.056028 -0.070554 -0.272027 0.165664 -0.094391 0.00000 -2.41920498e-01 2.97176283e+00 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