Gaussian 09 GINC-KIMIK2024 CBGUSER 000212608 EM64L-G09RevD.01 18-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 250.18739999999985 0 1 AuxInfo=1/0/N:7,8,20,18,19,13,14,4,16,17,11,12,5,6,15,9,10,3,1,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:41OONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s2;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26770.inp" -scrdir="/scratch/" chk=000212608.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 000212608 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 9 10 15 5 7 8 5 6 21 22 23 24 25 26 27 28 29 30 31 32 10 11 12 13 33 14 34 14 35 36 16 17 18 37 19 38 20 39 20 40 41 1.4674 1.3657 1.3995 1.391 1.5009 1.4943 1.4944 1.5388 1.5236 1.1081 1.1127 1.1145 1.1102 1.1029 1.1018 1.1024 1.1016 1.1005 1.1019 1.0996 1.1013 1.4226 1.399 1.3917 1.4016 1.0853 1.4021 1.09 1.395 1.0903 1.0879 1.3993 1.4075 1.3984 1.086 1.3923 1.0871 1.3974 1.0897 1.4028 1.0899 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 7 5 5 5 6 6 21 3 3 3 4 4 23 1 1 1 4 4 25 3 3 3 27 27 28 3 3 3 30 30 31 1 1 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 15 7 8 8 6 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 10 11 11 9 12 12 13 33 33 14 34 34 14 35 35 13 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 118.3626 118.2788 110.7023 110.3647 109.9907 111.6502 110.1282 109.6373 110.3357 109.2873 105.6202 108.6079 113.2671 109.1578 109.4429 109.5338 106.7796 102.5552 107.8271 109.0966 112.6475 113.515 110.6973 109.0518 114.7511 109.0382 107.7933 107.2908 108.6617 108.8711 114.9337 109.02 108.1923 106.9157 108.6151 114.2968 126.3821 119.3209 121.5289 117.136 120.9944 119.2594 121.0742 119.6619 119.1143 119.5971 121.2867 121.1235 119.072 119.8044 120.1862 119.5302 120.2836 124.7869 112.7388 122.4245 118.0498 120.9786 120.9715 118.1308 119.786 122.0832 120.7162 119.3787 119.9047 120.6081 119.6206 119.7713 120.0701 120.0962 119.8324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 15 15 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 1 1 11 11 1 1 10 10 2 2 9 9 9 9 33 33 10 10 34 34 11 11 35 35 2 2 17 17 2 2 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 9 9 10 10 15 15 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 25 26 10 11 9 12 16 17 4 23 24 4 23 24 27 28 29 27 28 29 30 31 32 30 31 32 3 23 24 3 23 24 3 23 24 1 25 26 1 25 26 1 25 26 2 12 2 12 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 172.2416 -68.6798 51.5995 -172.8672 7.3405 69.4947 -117.1454 14.0534 -168.4691 -79.9186 41.8907 160.7105 158.0684 -80.1222 38.6975 59.079 -61.9324 175.9388 -178.6891 60.2995 -61.8294 -178.4224 60.0598 -62.122 59.1459 -62.3719 175.4463 177.8285 53.7129 -63.0362 -59.2356 176.6488 59.8997 56.5663 -67.5494 175.7015 -74.33 170.0265 43.2146 162.8525 47.2089 -79.603 47.1352 -68.5084 164.6797 -6.5793 -179.6847 173.2288 0.1234 179.4566 0.2314 -0.3262 -179.5514 -173.1918 6.3076 0.2059 179.7053 0.2052 -179.6764 179.4415 -0.4401 -0.3304 179.6698 -179.8211 0.1792 0.1274 -179.8728 -179.9919 0.0079 177.268 -2.6665 0.0242 -179.9103 -177.4675 2.5424 0.0783 -179.9118 0.0066 -179.7489 179.9411 0.1856 -0.2127 179.7634 179.7772 -0.2467 -0.1403 -179.7302 179.6139 0.024 0.2467 179.8377 -179.7294 -0.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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= 11995 LenP2D= 38363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.05D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00364 0.00388 0.00445 0.00546 0.00618 0.00979 0.01908 0.01964 0.01991 0.02036 0.02061 0.02074 0.02084 0.02095 0.02101 0.02105 0.02111 0.02114 0.02116 0.02118 0.02141 0.02148 0.02156 0.02222 0.02247 0.02516 0.03586 0.04497 0.04821 0.04984 0.05411 0.05762 0.06414 0.06857 0.06931 0.07219 0.07277 0.08382 0.09296 0.11214 0.12223 0.12838 0.13801 0.15680 0.15917 0.15986 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16023 0.16032 0.16046 0.16098 0.16121 0.16311 0.17478 0.18720 0.21828 0.21991 0.22002 0.22044 0.22352 0.23029 0.23683 0.23899 0.24296 0.24790 0.25639 0.26634 0.27453 0.28893 0.29963 0.30610 0.32184 0.32443 0.32611 0.32786 0.32961 0.33333 0.33370 0.33462 0.33489 0.33547 0.33565 0.33644 0.33651 0.34321 0.34788 0.34807 0.34835 0.34860 0.35081 0.35140 0.35237 0.35311 0.35445 0.36888 0.38061 0.41275 0.41824 0.42021 0.43895 0.44937 0.45160 0.45535 0.45786 0.45836 0.46085 0.46571 0.46906 0.48262 0.51086 0.52268 RFO step: Lambda=-1.79070056D-08. 1 2 0.00103901 0.00000079 0.00000018 0.00000001 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 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 2.79601 2.63589 2.67774 2.67794 2.80889 2.79684 2.79534 2.91468 2.89023 2.09230 2.08854 2.11172 2.09499 2.09595 2.09865 2.08448 2.11648 2.08782 2.08823 2.11731 2.08801 2.69727 2.67632 2.65607 2.67350 2.06717 2.67438 2.06814 2.66698 2.07002 2.06832 2.67077 2.66958 2.67094 2.06881 2.66627 2.06750 2.67224 2.07115 2.67633 2.07090 2.06964 2.06569 2.09816 1.96610 1.94226 1.93655 1.96492 1.90030 1.93554 1.90075 1.88592 1.87399 1.96620 1.95036 1.87312 1.90956 1.89123 1.86959 1.86398 1.90428 1.90824 1.94135 1.94418 1.90107 1.92976 1.96839 1.90815 1.88562 1.87823 1.89114 1.91311 1.97761 1.91490 1.88459 1.88512 1.88606 2.02168 2.18491 2.07656 2.11000 2.06375 2.10419 2.09668 2.09922 2.08719 2.09829 2.06277 2.12211 2.10452 2.08170 2.09695 2.08598 2.09370 2.10351 2.15419 2.01448 2.11336 2.07625 2.10056 2.10637 2.08159 2.07619 2.12541 2.10759 2.08065 2.09495 2.10359 2.08413 2.09547 2.08398 2.09945 2.09973 3.12092 -1.06220 1.01527 3.13708 0.00433 1.15996 -2.09084 0.31068 -2.88224 -1.23285 0.92535 2.97008 2.86271 -1.26227 0.78246 1.06711 -1.04620 3.13188 -3.02536 1.14452 -0.96058 -3.07950 1.09732 -1.01220 0.99968 -1.10668 3.06698 -3.11082 0.99170 -1.04113 -1.00127 3.10126 1.06842 1.05694 -1.12372 3.12663 -1.17540 3.03165 0.90713 2.99848 0.92235 -1.20217 0.96809 -1.10804 3.05062 -0.08451 -3.11437 3.04883 0.01897 3.11965 -0.00684 -0.01285 -3.13934 -3.04490 0.09010 -0.01213 3.12286 -0.00002 -3.13548 3.12657 -0.00889 -0.00097 3.14080 -3.13574 0.00604 0.00706 -3.13471 -3.14072 0.00070 3.09342 -0.04255 0.00596 -3.13002 -3.09714 0.04781 -0.00557 3.13938 -0.00135 -3.13940 3.13461 -0.00344 0.00054 -3.14152 3.13868 -0.00339 -0.00353 -3.13881 3.13449 -0.00079 0.00395 3.13922 -3.13717 -0.00189 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00006 0.00008 -0.00006 -0.00004 -0.00002 0.00004 0.00010 -0.00003 -0.00005 0.00000 0.00004 0.00005 0.00000 -0.00005 -0.00004 0.00003 -0.00005 -0.00004 0.00004 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0.00006 0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00009 0.00009 0.00001 0.00001 -0.00006 -0.00003 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00011 0.00006 -0.00001 0.00008 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00005 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00002 -0.00007 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00007 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00037 -0.00040 -0.00040 0.00038 0.00058 -0.00019 -0.00018 0.00056 0.00052 0.00019 0.00020 0.00019 0.00004 0.00006 0.00005 0.00015 0.00012 0.00014 0.00025 0.00021 0.00023 0.00015 0.00014 0.00014 0.00002 0.00001 0.00001 0.00016 0.00014 0.00017 0.00015 0.00014 0.00017 0.00020 0.00018 0.00021 -0.00010 -0.00015 -0.00005 -0.00007 -0.00012 -0.00001 -0.00012 -0.00017 -0.00007 0.00019 0.00019 0.00000 0.00000 -0.00021 -0.00015 0.00000 0.00006 -0.00005 0.00003 -0.00006 0.00003 0.00006 -0.00004 0.00000 -0.00010 0.00011 0.00007 0.00002 -0.00002 -0.00011 -0.00007 -0.00001 0.00003 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00009 0.00000 0.00004 0.00007 -0.00002 0.00007 -0.00002 -0.00002 0.00004 -0.00007 -0.00001 -0.00009 -0.00007 0.00000 0.00003 0.00007 0.00004 0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00003 -0.00006 -0.00001 -0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00018 0.00000 0.00007 0.00002 -0.00003 -0.00006 0.00005 0.00011 -0.00007 0.00000 0.00000 0.00004 0.00007 0.00001 -0.00007 -0.00006 0.00008 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00002 -0.00005 0.00000 0.00004 -0.00005 0.00006 -0.00002 0.00002 0.00005 -0.00007 0.00004 0.00002 -0.00006 -0.00009 0.00008 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00065 -0.00065 -0.00067 0.00090 0.00101 -0.00065 -0.00051 0.00128 0.00115 -0.00005 -0.00001 -0.00002 -0.00013 -0.00009 -0.00010 -0.00026 -0.00023 -0.00023 -0.00015 -0.00012 -0.00012 0.00015 0.00015 0.00013 0.00008 0.00008 0.00006 0.00025 0.00019 0.00029 0.00033 0.00027 0.00037 0.00032 0.00026 0.00036 -0.00024 -0.00027 -0.00022 -0.00022 -0.00024 -0.00020 -0.00024 -0.00027 -0.00022 0.00032 0.00018 0.00021 0.00007 -0.00021 -0.00023 -0.00009 -0.00011 -0.00017 -0.00008 -0.00003 0.00006 0.00007 -0.00001 0.00009 0.00002 0.00001 -0.00002 -0.00008 -0.00012 -0.00003 0.00001 0.00004 0.00008 -0.00011 -0.00010 0.00002 0.00002 0.00013 0.00017 0.00001 0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00006 0.00000 -0.00010 -0.00004 -0.00006 -0.00004 0.00000 0.00002 0.00009 0.00007 0.00002 0.00000 2.79597 2.63587 2.67776 2.67797 2.80883 2.79683 2.79531 2.91471 2.89026 2.09229 2.08855 2.11171 2.09501 2.09596 2.09865 2.08449 2.11650 2.08781 2.08823 2.11731 2.08802 2.69733 2.67631 2.65604 2.67352 2.06716 2.67439 2.06814 2.66695 2.07002 2.06832 2.67078 2.66956 2.67092 2.06882 2.66628 2.06750 2.67225 2.07115 2.67632 2.07090 2.06964 2.06567 2.09799 1.96610 1.94233 1.93657 1.96489 1.90024 1.93558 1.90086 1.88586 1.87399 1.96620 1.95041 1.87318 1.90957 1.89116 1.86952 1.86405 1.90427 1.90823 1.94132 1.94416 1.90106 1.92978 1.96838 1.90819 1.88559 1.87823 1.89112 1.91312 1.97761 1.91494 1.88459 1.88508 1.88605 2.02169 2.18488 2.07658 2.10995 2.06381 2.10421 2.09664 2.09922 2.08723 2.09824 2.06283 2.12210 2.10454 2.08175 2.09688 2.08602 2.09371 2.10345 2.15410 2.01456 2.11337 2.07624 2.10055 2.10638 2.08159 2.07620 2.12539 2.10758 2.08066 2.09494 2.10359 2.08412 2.09548 2.08399 2.09943 2.09975 3.12027 -1.06284 1.01460 3.13798 0.00534 1.15931 -2.09135 0.31195 -2.88109 -1.23290 0.92535 2.97007 2.86258 -1.26236 0.78236 1.06685 -1.04642 3.13166 -3.02551 1.14440 -0.96070 -3.07935 1.09747 -1.01207 0.99976 -1.10660 3.06704 -3.11057 0.99189 -1.04084 -1.00094 3.10152 1.06879 1.05726 -1.12346 3.12699 -1.17564 3.03138 0.90690 2.99826 0.92210 -1.20237 0.96785 -1.10831 3.05040 -0.08418 -3.11419 3.04904 0.01904 3.11945 -0.00707 -0.01293 -3.13945 -3.04506 0.09002 -0.01216 3.12292 0.00005 -3.13549 3.12667 -0.00887 -0.00096 3.14078 -3.13581 0.00592 0.00703 -3.13470 -3.14067 0.00078 3.09331 -0.04266 0.00598 -3.12999 -3.09701 0.04798 -0.00556 3.13944 -0.00134 -3.13946 3.13461 -0.00350 0.00048 -3.14152 3.13857 -0.00343 -0.00359 -3.13885 3.13449 -0.00077 0.00403 3.13929 -3.13715 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004897 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.360561e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 9 10 15 5 7 8 5 6 21 22 23 24 25 26 27 28 29 30 31 32 10 11 12 13 33 14 34 14 35 36 16 17 18 37 19 38 20 39 20 40 41 1.4796 1.3949 1.417 1.4171 1.4864 1.48 1.4792 1.5424 1.5294 1.1072 1.1052 1.1175 1.1086 1.1091 1.1106 1.1031 1.12 1.1048 1.105 1.1204 1.1049 1.4273 1.4162 1.4055 1.4148 1.0939 1.4152 1.0944 1.4113 1.0954 1.0945 1.4133 1.4127 1.4134 1.0948 1.4109 1.0941 1.4141 1.096 1.4163 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 5 5 7 5 5 5 6 6 21 3 3 3 4 4 23 1 1 1 4 4 25 3 3 3 27 27 28 3 3 3 30 30 31 1 1 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 15 7 8 8 6 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 10 11 11 9 12 12 13 33 33 14 34 34 14 35 35 13 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 118.3551 120.2159 112.6493 111.283 110.956 112.5813 108.8794 110.898 108.9049 108.0554 107.3717 112.655 111.7475 107.3218 109.4099 108.3595 107.1194 106.7981 109.1069 109.3342 111.2311 111.393 108.9235 110.5674 112.7803 109.329 108.038 107.6145 108.3546 109.613 113.3084 109.7155 107.9792 108.0095 108.0634 115.8335 125.1862 118.9784 120.8944 118.2443 120.5613 120.1311 120.2763 119.587 120.223 118.1878 121.588 120.5801 119.2727 120.1463 119.518 119.9599 120.5221 123.4261 115.4209 121.0865 118.9601 120.3532 120.6859 119.2661 118.9567 121.7769 120.7558 119.2123 120.0316 120.5269 119.4117 120.0614 119.4033 120.2899 120.3058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 15 15 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 1 1 11 11 1 1 10 10 2 2 9 9 9 9 33 33 10 10 34 34 11 11 35 35 2 2 17 17 2 2 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 9 9 10 10 15 15 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 25 26 10 11 9 12 16 17 4 23 24 4 23 24 27 28 29 27 28 29 30 31 32 30 31 32 3 23 24 3 23 24 3 23 24 1 25 26 1 25 26 1 25 26 2 12 2 12 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 178.8156 -60.8595 58.1708 179.7415 0.2479 66.4608 -119.7961 17.8004 -165.1401 -70.6372 53.0188 170.1731 164.0213 -72.3227 44.8316 61.1408 -59.9428 179.4437 -173.3402 65.5762 -55.0372 -176.4422 62.8721 -57.9947 57.2775 -63.4083 175.725 -178.2371 56.8203 -59.6526 -57.3685 177.6888 61.216 60.5581 -64.3846 179.1425 -67.3457 173.7008 51.9745 171.8003 52.8467 -68.8795 55.4677 -63.4859 174.7879 -4.8419 -178.4401 174.6851 1.0868 178.743 -0.3917 -0.736 -179.8707 -174.4597 5.1621 -0.695 178.9269 -0.0012 -179.6499 179.1395 -0.5092 -0.0557 179.9546 -179.6644 0.3459 0.4046 -179.6057 -179.9498 0.0399 177.2402 -2.4382 0.3415 -179.3369 -177.4533 2.7391 -0.3189 179.8735 -0.0776 -179.8745 179.5997 -0.1973 0.031 -179.996 179.833 -0.194 -0.2025 -179.8408 179.5928 -0.0455 0.2261 179.8643 -179.7468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.308018 5.409065 4.881461 6.776294 5.914836 7.551439 7.189637 2.436224 2.832254 1.410927 2.443743 0.000000 4.981353 4.234894 4.960934 5.639985 4.591948 5.906536 4.817092 4.811445 5.540383 5.149930 6.788363 6.141037 7.563785 7.291398 2.820942 2.457946 2.454884 1.414087 1.416251 0.000000 3.376888 5.954397 2.746984 1.107197 2.170249 2.159256 3.486990 4.013987 4.588706 5.765751 5.035865 7.024598 6.447176 7.322572 5.803719 5.828676 6.206234 6.244645 6.596935 6.617888 0.000000 2.590584 4.676717 2.801989 1.105207 2.194661 2.146736 2.817670 4.227328 3.929820 4.805585 4.786707 6.152379 6.144281 6.729904 4.578594 4.972013 4.772349 5.493548 5.315654 5.656801 1.782716 0.000000 2.631624 4.144839 2.165411 2.184777 1.117473 2.780507 2.709266 2.837089 3.821577 4.412064 4.857427 5.754433 6.104668 6.490259 3.364794 3.125242 3.690220 3.219799 3.769273 3.550452 3.094659 2.561781 0.000000 3.418861 5.570137 2.102305 2.164519 1.108620 2.782929 3.395506 2.547427 4.511857 5.464599 5.114006 6.702519 6.423823 7.123125 4.940842 4.418694 5.449840 4.449072 5.469757 4.998525 2.490953 3.093639 1.790846 0.000000 2.119832 4.710271 4.701070 2.190425 3.520120 1.109131 5.200350 5.913381 2.761844 4.087620 2.877758 5.118079 4.224010 5.179943 5.113655 5.312707 5.894339 6.238329 6.737246 6.896177 2.470072 2.524377 3.826153 3.767723 0.000000 2.123802 4.758830 4.161788 2.193547 2.769080 1.110555 5.059602 5.023174 2.747155 4.082542 2.847016 5.116793 4.203394 5.172497 4.787306 4.497351 5.729852 5.239204 6.322449 6.111319 2.577773 3.085866 3.044887 2.538424 1.806220 0.000000 4.385404 5.802248 2.134075 2.783870 2.744823 4.168226 1.103060 3.398888 5.756002 6.346570 6.794023 7.745336 8.121610 8.542739 5.299343 5.704482 4.939294 5.751742 5.001215 5.418540 3.125759 2.169596 3.055523 3.773213 4.680737 4.921594 0.000000 4.549630 5.362901 2.174515 3.564936 2.776636 4.731231 1.119995 2.786013 5.820448 6.130348 7.022986 7.508130 8.255869 8.474002 4.474220 4.722922 3.907338 4.425212 3.551695 3.842576 4.207831 3.223088 2.543238 3.723887 5.524548 5.309941 1.798950 0.000000 5.761220 7.019976 2.119803 4.068518 3.417025 5.520105 1.104825 2.642740 7.127825 7.656837 8.180117 9.058289 9.509500 9.905992 6.222629 6.392607 5.699480 6.037693 5.306312 5.487781 4.259042 3.780775 3.732556 4.208287 6.182832 6.050723 1.781840 1.803977 0.000000 6.325829 7.808924 2.122876 4.617246 3.404450 5.914909 2.664645 1.105042 7.600131 8.239013 8.483829 9.580589 9.795736 10.295729 6.806581 6.461041 6.572368 5.804829 5.930463 5.511739 4.678651 4.897416 3.834894 3.572785 6.773190 6.015047 3.649310 3.123462 2.387827 0.000000 5.346755 6.472831 2.180615 4.275579 2.781963 5.272149 2.776269 1.120434 6.480231 6.939655 7.449511 8.219195 8.655588 9.004795 5.336078 4.825003 5.199271 4.046061 4.486232 3.843304 4.713499 4.625126 2.717879 2.922931 6.287144 5.305405 3.809563 2.657984 3.070721 1.800234 0.000000 5.556898 7.316257 2.124087 4.013107 2.681873 5.016005 3.395600 1.104927 6.697898 7.473995 7.387971 8.732752 8.662687 9.273759 6.378952 5.762814 6.519595 5.224237 6.045928 5.378296 4.062872 4.666793 3.214654 2.302238 5.944326 4.820312 4.233965 3.803744 3.642852 1.788011 1.801102 0.000000 2.778407 4.649368 6.375470 4.123277 4.948624 2.602302 7.047815 7.288604 2.182781 3.447089 1.093899 3.922170 2.174027 3.440445 5.267082 5.173549 6.454685 6.311594 7.390927 7.336209 4.525972 4.640080 4.935836 4.831862 2.383320 2.340979 6.728242 7.147885 8.098229 8.299111 7.441392 7.122465 0.000000 4.541645 2.610405 8.472769 6.943540 7.201618 5.872952 8.510058 9.167808 3.438741 2.150924 3.922373 1.094414 3.445308 2.196175 3.655685 4.115285 4.711044 5.428815 5.889405 6.200299 7.913468 6.898818 6.387049 7.497914 6.103711 6.110423 8.316295 7.932290 9.573517 10.161363 8.723759 9.411257 5.016203 0.000000 4.659690 5.326419 8.670565 6.507343 7.202187 4.981160 9.258068 9.482394 3.440450 3.913494 2.171866 3.437410 1.095409 2.178185 6.228536 6.142818 7.548272 7.423044 8.613768 8.567656 7.000757 6.904798 6.958520 7.065125 4.745497 4.721536 8.953038 9.179859 10.343769 10.538538 9.462304 9.311080 2.490500 4.359061 0.000000 5.329073 4.598353 9.553840 7.636556 8.123228 6.239927 9.880942 10.293924 3.938185 3.435498 3.447998 2.178966 2.181449 1.094507 5.644731 5.752593 6.896689 7.090505 8.039354 8.132554 8.394606 7.815262 7.552477 8.171537 6.207260 6.203071 9.623412 9.524369 10.984046 11.353814 10.023750 10.304930 4.345167 2.535133 2.517301 0.000000 3.169980 2.757813 5.656639 4.907198 4.434271 4.239353 6.073334 5.932258 2.945022 2.643237 3.827183 3.373394 4.356443 4.174927 2.181674 1.094769 3.451064 2.185300 3.926989 3.451880 5.887617 5.263591 3.521767 4.459734 5.092016 4.116470 6.310212 5.514587 7.082983 6.978900 5.374877 6.027684 4.507038 3.782197 5.283656 5.013449 0.000000 4.277402 2.571554 5.836104 5.460027 5.303351 5.529683 5.134703 6.507953 4.687559 3.961665 6.083669 4.934634 6.755152 6.277584 2.165467 3.440763 1.094076 3.921000 2.193978 3.456516 6.518430 4.909401 4.373059 6.143859 6.096856 6.243735 5.035443 4.239496 5.946451 7.161733 5.961891 7.261045 6.805885 4.837915 7.845329 7.099266 4.338968 0.000000 4.893188 4.654908 5.303699 5.709290 4.584654 5.642858 5.746515 4.959729 5.193577 5.010612 6.123198 5.817594 6.793927 6.667674 3.426491 2.170482 3.923216 1.096007 3.439279 2.179955 6.596547 6.113651 3.664728 4.503710 6.695732 5.446267 6.387845 5.060321 6.509061 5.864391 4.073355 5.074834 6.587457 6.043783 7.655350 7.452447 2.507045 5.016930 0.000000 5.690051 4.561251 5.501791 6.204828 5.440670 6.683033 4.748489 5.638925 6.363116 5.830900 7.754398 6.857617 8.550481 8.167327 3.427969 3.928116 2.170316 3.439014 1.095873 2.182112 7.178843 5.825153 4.499753 6.186762 7.505463 7.206166 5.139867 3.631593 5.251286 6.081541 4.822307 6.496563 8.348607 6.768640 9.621900 9.005205 5.022837 2.525366 4.348512 0.000000 5.935330 5.329764 5.223805 6.316045 5.102563 6.730490 5.088049 4.783857 6.559319 6.226033 7.771374 7.200136 8.567706 8.323776 3.916147 3.449502 3.447002 2.182061 2.184181 1.095207 7.213414 6.371136 4.171844 5.432434 7.757137 6.873993 5.845247 4.126809 5.575524 5.338202 3.708563 5.353961 8.260823 7.243031 9.546227 9.150203 4.356601 4.365436 2.515011 2.517863 0.000000 0.4597135 0.2386574 0.1775669 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= 237 237 237 237 237 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 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= 11881 LenP2D= 37679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.50D-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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.070695626491 -864.162525754053 -0.091830127562 -864.336811014736 -0.174285260683 -863.867788423358 0.469022591378 -864.350931798741 -0.483143375382 -864.403717344858 -0.052785546117 -864.404184182280 -0.000466837422 -864.404197445532 -0.000013263251 -864.404201613764 -0.000004168232 -864.404024022800 0.000177590964 -864.404024453822 -0.000000431022 -864.404024342123 0.000000111699 -864.404024681306 -0.000000339182 -864.404024689047 -0.000000007741 -864.404024689701 -0.000000000654 -864.404024689845 -0.000000000144 -864.404024689861 -0.000000000016 -864.404024690 17 8.607362562624e+02 -5.145193203281e+03 1.853906189736e+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. -8.82627888e-02 -5.72047980e-01 6.11739444e-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 8 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 -0.007888225 0.002434205 -0.002144693 0.004466462 -0.003990623 -0.004517109 0.004090248 0.011229457 0.014564998 -0.004660659 -0.007501278 -0.002073639 -0.005499945 -0.003335088 -0.007202085 -0.002515462 0.008346710 -0.011337324 -0.004129691 -0.011090883 -0.006422031 -0.005044067 -0.009594482 -0.011587812 0.006959514 0.012748413 0.000869292 0.008605574 -0.002348004 -0.001973815 -0.001170341 -0.004991778 0.001036337 0.003749330 0.001574722 0.000299145 0.005203775 -0.010337777 0.002789567 0.011591451 0.002376565 0.003641786 -0.002403078 0.008351525 -0.011637012 0.003886960 -0.003231370 0.000511128 0.000430054 -0.000717650 0.002079250 -0.002653444 -0.001195140 0.009818642 -0.006551453 0.008930554 -0.004360315 -0.007497909 0.005804331 0.004903715 -0.000765004 0.000553290 0.003422765 0.003538921 -0.003811674 0.003910085 -0.002586748 0.000647560 -0.000648131 -0.002513166 -0.000009148 -0.002056173 -0.000736330 -0.005331038 -0.000607889 -0.001863020 -0.003885405 0.003347458 0.000257852 0.000974397 -0.000973465 0.003314889 0.003901262 0.005891692 -0.003124537 0.000634480 -0.000590735 -0.001992598 0.001681886 -0.000811974 0.005666177 0.007607901 0.005311135 0.000712498 -0.002020958 0.001914133 -0.003116408 -0.004969738 -0.000427939 -0.000081968 0.002830984 -0.000888964 0.001994975 -0.002999113 0.000809898 0.004601457 -0.000185827 0.001456123 0.003500396 -0.003535567 0.002407596 0.002241950 -0.000000983 -0.003669383 -0.001097110 -0.001232252 0.003950916 -0.002317778 0.002998957 -0.001936769 -0.004603545 0.002688577 0.002931596 0.014564998 0.005000737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.414435205756 -864.414446276302 -0.000011070546 -864.414446257921 0.000000018381 -864.414446321234 -0.000000063313 -864.414446329530 -0.000000008297 -864.414446330657 -0.000000001127 -864.414446330691 -0.000000000033 -864.414446330720 -0.000000000029 -864.414446331 8 8.599964017592e+02 -5.075186032239e+03 1.819357552004e+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 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13232 0.85934 0.94333 0.91394 1.01347 1.12912 1.28909 0.21561 0.31198 0.45295 1.13226 0.85942 0.93822 0.91349 1.14315 1.09988 1.20726 0.30973 0.29001 0.41237 1.15942 0.83090 0.83465 0.73769 0.95422 1.11954 0.92652 0.14133 0.29721 0.08237 1.17426 0.81414 0.72451 0.63253 0.85833 0.91115 0.90309 0.06846 0.17647 0.15844 1.17435 0.81419 0.73162 0.63155 0.80694 0.92556 0.89166 0.04503 0.19165 0.11864 1.17443 0.81412 0.74563 0.63531 0.85484 0.76153 0.96080 0.08435 0.08537 0.18221 1.17429 0.81432 0.73304 0.69702 0.94244 0.86601 0.86634 0.21904 0.16562 0.14738 1.17431 0.81431 0.73423 0.68396 0.90102 0.92516 0.84374 0.18904 0.21482 0.13872 1.17441 0.81393 0.77343 0.29153 0.77382 0.94980 0.82415 -0.01159 -0.05647 0.19150 1.17437 0.81396 0.76430 0.35488 0.91698 0.78745 0.84700 -0.02665 0.03149 0.18710 1.17431 0.81413 0.74640 0.53088 0.91498 0.91483 0.80838 0.02679 0.14641 0.26511 1.17438 0.81407 0.75367 0.53973 0.90102 0.94328 0.77525 0.07514 0.12698 0.23421 1.17441 0.81412 0.75256 0.54439 0.90234 0.93229 0.77052 0.03767 0.07632 0.23548 1.17439 0.81419 0.75220 0.52635 0.92980 0.89983 0.78406 0.14889 -0.04254 0.24377 1.17450 0.81402 0.78047 0.29969 0.77642 0.85307 0.88939 0.02530 0.03334 -0.03910 1.17433 0.81413 0.75086 0.51594 0.87581 0.87092 0.88591 0.16834 0.20637 0.08382 1.17435 0.81411 0.74984 0.54900 0.85709 0.84606 0.92507 0.12728 0.15365 0.19428 1.17443 0.81415 0.75576 0.52661 0.84534 0.83579 0.91866 0.09171 0.10374 0.15404 1.17443 0.81417 0.75682 0.51789 0.85287 0.84713 0.90041 0.13321 0.19374 0.00881 1.17440 0.81421 0.75221 0.52822 0.86824 0.84576 0.89646 0.18999 0.15138 0.04169 0.50855 0.28228 0.51237 0.26356 0.50865 0.26070 0.51657 0.29383 0.51464 0.26498 0.51373 0.28683 0.51573 0.25942 0.50744 0.29018 0.51351 0.27063 0.51354 0.26712 0.50837 0.29886 0.51420 0.26386 0.51627 0.23182 0.51139 0.23146 0.51573 0.25868 0.51527 0.25441 0.51273 0.23456 0.51189 0.23383 0.51603 0.26010 0.51602 0.25751 0.51581 0.25729 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 O 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 -0.261147 -0.305773 -0.083873 -0.421372 -0.331191 -0.298587 -0.625496 -0.619316 0.275490 0.149118 -0.342228 -0.337741 -0.240093 -0.230915 0.392893 -0.346434 -0.390732 -0.220219 -0.199486 -0.262540 0.209176 0.224070 0.230646 0.189595 0.220377 0.199439 0.224851 0.202381 0.215860 0.219336 0.192771 0.221941 0.251909 0.257148 0.225591 0.230316 0.252706 0.254281 0.223875 0.226466 0.226907 0.00000 -1.74482489e-01 -6.42992793e-01 4.60712599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4435 -1.6343 1.1710 2.0589 -115.1301 -111.0209 -117.8287 -8.8775 0.4824 -2.3192 -0.4702 3.6390 -3.1688 -8.8775 0.4824 -2.3192 132.8833 0.0104 -50.0853 29.5861 34.4109 5.3083 8.2401 14.6571 -26.1480 -2.3080 -5056.2125 -2505.1193 -730.5043 98.5267 -17.8521 155.1437 -246.9228 -61.3947 -188.6792 -1305.3142 -1030.1719 -565.1461 -106.8604 -20.0642 94.6996 0 -864.4144463 6.699E-9 9.877E-6 -0.3495945,2.705519,-2.3559245,-6.6002123,0.3586813,-1.7243043 C01 [X(C17H21N1O2)] -0.1744825 -0.6429928 0.4607126 @ 0.000015964 -0.000022249 -0.000019750 0.000010341 0.000013057 -0.000010196 0.000011537 0.000003649 0.000005540 -0.000011344 -0.000019206 -0.000009519 -0.000029128 0.000005792 -0.000001789 0.000021670 0.000029830 0.000018501 0.000002088 -0.000015768 0.000000696 0.000006096 -0.000000191 -0.000005764 -0.000025031 -0.000009867 0.000014679 0.000036784 0.000005627 0.000014891 -0.000014185 -0.000003883 -0.000004476 -0.000026805 0.000022940 -0.000013023 0.000010273 0.000016312 -0.000002126 -0.000005159 -0.000012507 0.000008054 -0.000020497 0.000002249 -0.000003445 0.000001258 0.000002143 -0.000000435 -0.000000777 -0.000006328 -0.000003737 0.000003991 0.000001967 -0.000001857 -0.000003059 0.000002229 -0.000002035 -0.000006058 0.000002530 -0.000012114 -0.000004488 0.000001015 0.000009212 0.000011213 -0.000002630 0.000003335 0.000002830 -0.000000641 0.000003339 0.000009169 -0.000005389 0.000007807 -0.000001183 -0.000003641 0.000001898 0.000002898 -0.000001121 0.000005286 0.000000153 -0.000008004 -0.000001931 -0.000002041 -0.000000217 -0.000001880 0.000000797 -0.000003842 -0.000001137 -0.000000846 -0.000005830 0.000003074 -0.000000923 -0.000003903 -0.000001216 -0.000001902 -0.000002590 0.000006526 0.000003175 0.000005387 0.000007197 0.000005896 -0.000000920 0.000001551 0.000008248 0.000008420 0.000006743 0.000001902 0.000003103 0.000000801 0.000000315 0.000002978 -0.000001098 -0.000005366 -0.000002829 -0.000005351 -0.000002510 0.000004877 -0.000003997 -0.000002636 -0.000001810 -0.000007275 -0.000002662 -0.000000736 -0.000004981 250.18739999999985 AuxInfo=1/0/N:7,8,20,18,19,13,14,4,16,17,11,12,5,6,15,9,10,3,1,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:41OONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s2;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000212608 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:7,8,20,18,19,13,14,4,16,17,11,12,5,6,15,9,10,3,1,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:41OONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s2;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000212608-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 000212608 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 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000035 0.085056 0.023038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.500061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.4176412319 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 0 250.18739999999985 AuxInfo=1/0/N:7,8,20,18,19,13,14,4,16,17,11,12,5,6,15,9,10,3,1,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:41OONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s2;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764972 0.000000 4.344944 6.125442 0.000000 2.415852 4.886152 2.520804 0.000000 2.996583 5.025616 1.486402 1.542379 0.000000 1.479585 4.243362 3.879459 1.529441 2.555346 0.000000 4.661048 5.980470 1.480026 3.102786 2.468642 4.492130 0.000000 5.353924 6.893300 1.479230 3.814303 2.448200 4.984865 2.438157 0.000000 1.394854 2.474295 5.682392 3.731183 4.279018 2.468833 6.023992 6.583917 0.000000 2.391235 1.417001 6.436530 4.794870 5.128090 3.753281 6.565570 7.240560 1.427331 0.000000 2.495604 3.753006 6.563507 4.414914 5.109818 2.917245 7.091421 7.448321 1.416248 2.449846 0.000000 3.693262 2.422484 7.808797 6.108170 6.465770 4.927390 7.968477 8.560726 2.460264 1.405533 2.828372 0.000000 3.764559 4.231355 7.918485 5.821270 6.455490 4.331157 8.411508 8.740473 2.453342 2.818099 1.414758 2.441878 0.000000 4.235028 3.723964 8.471091 6.547070 7.043590 5.166542 8.801930 9.242703 2.843694 2.445590 2.454563 1.415223 1.411303 0.000000 3.009867 1.417106 5.367633 4.699185 4.407067 4.376092 5.233497 5.909683 3.162081 2.457074 4.502823 3.514736 5.152104 4.762010 0.000000 3.256157 2.492422 5.219446 4.782402 4.179398 4.410700 5.421709 5.482655 3.363514 2.932782 4.501683 3.859536 5.147953 4.890339 1.413309 0.000000 3.921498 2.392187 5.333448 5.120033 4.724262 5.168682 4.843469 5.841079 4.355130 3.692778 5.751963 4.728709 6.462642 6.042703 1.412680 2.460665 0.000000 4.296234 3.759605 5.007999 5.262759 4.273189 5.225798 5.216278 4.910717 4.653889 4.339476 5.761291 5.251695 6.471180 6.260283 2.435075 1.413399 2.827227 0.000000 4.817007 3.694433 5.128122 5.570240 4.805733 5.875767 4.619215 5.308018 5.409065 4.881461 6.776293 5.914836 7.551439 7.189637 2.436224 2.832254 1.410928 2.443744 0.000000 4.981353 4.234894 4.960934 5.639985 4.591949 5.906536 4.817092 4.811445 5.540383 5.149930 6.788363 6.141037 7.563785 7.291398 2.820942 2.457946 2.454884 1.414088 1.416251 0.000000 3.376888 5.954398 2.746984 1.107197 2.170249 2.159256 3.486990 4.013987 4.588706 5.765750 5.035865 7.024598 6.447176 7.322572 5.803720 5.828676 6.206235 6.244645 6.596936 6.617888 0.000000 2.590584 4.676717 2.801989 1.105207 2.194660 2.146736 2.817669 4.227328 3.929820 4.805585 4.786707 6.152379 6.144282 6.729904 4.578594 4.972013 4.772349 5.493548 5.315654 5.656801 1.782716 0.000000 2.631623 4.144839 2.165411 2.184777 1.117473 2.780506 2.709266 2.837089 3.821576 4.412063 4.857427 5.754433 6.104668 6.490259 3.364794 3.125241 3.690219 3.219799 3.769273 3.550452 3.094659 2.561781 0.000000 3.418860 5.570137 2.102305 2.164518 1.108620 2.782929 3.395507 2.547427 4.511857 5.464599 5.114006 6.702519 6.423823 7.123124 4.940842 4.418694 5.449839 4.449072 5.469757 4.998526 2.490953 3.093638 1.790846 0.000000 2.119832 4.710272 4.701070 2.190426 3.520119 1.109131 5.200349 5.913381 2.761845 4.087620 2.877759 5.118080 4.224011 5.179943 5.113655 5.312708 5.894339 6.238329 6.737246 6.896178 2.470072 2.524377 3.826153 3.767722 0.000000 2.123801 4.758830 4.161788 2.193547 2.769080 1.110555 5.059602 5.023174 2.747155 4.082541 2.847016 5.116792 4.203394 5.172497 4.787306 4.497351 5.729852 5.239204 6.322449 6.111320 2.577772 3.085866 3.044887 2.538424 1.806220 0.000000 4.385404 5.802249 2.134076 2.783870 2.744824 4.168226 1.103060 3.398888 5.756002 6.346569 6.794023 7.745336 8.121611 8.542740 5.299343 5.704482 4.939294 5.751743 5.001215 5.418540 3.125760 2.169596 3.055524 3.773213 4.680737 4.921594 0.000000 4.549630 5.362901 2.174515 3.564936 2.776636 4.731230 1.119994 2.786013 5.820448 6.130347 7.022985 7.508129 8.255869 8.474002 4.474220 4.722922 3.907339 4.425212 3.551695 3.842576 4.207831 3.223088 2.543238 3.723887 5.524547 5.309941 1.798950 0.000000 5.761221 7.019976 2.119804 4.068518 3.417026 5.520105 1.104825 2.642740 7.127825 7.656837 8.180117 9.058289 9.509500 9.905992 6.222629 6.392607 5.699480 6.037693 5.306312 5.487781 4.259043 3.780775 3.732557 4.208287 6.182832 6.050724 1.781841 1.803977 0.000000 6.325829 7.808925 2.122876 4.617246 3.404451 5.914908 2.664646 1.105042 7.600130 8.239013 8.483828 9.580589 9.795736 10.295728 6.806581 6.461040 6.572368 5.804829 5.930463 5.511739 4.678651 4.897416 3.834894 3.572785 6.773190 6.015047 3.649310 3.123462 2.387827 0.000000 5.346756 6.472832 2.180615 4.275579 2.781963 5.272149 2.776269 1.120434 6.480231 6.939656 7.449511 8.219195 8.655588 9.004795 5.336079 4.825003 5.199272 4.046061 4.486232 3.843304 4.713499 4.625126 2.717880 2.922932 6.287145 5.305406 3.809563 2.657984 3.070721 1.800234 0.000000 5.556899 7.316257 2.124087 4.013108 2.681873 5.016005 3.395601 1.104928 6.697898 7.473996 7.387971 8.732753 8.662687 9.273759 6.378953 5.762814 6.519596 5.224237 6.045929 5.378297 4.062872 4.666793 3.214654 2.302239 5.944326 4.820312 4.233966 3.803745 3.642853 1.788011 1.801102 0.000000 2.778407 4.649368 6.375470 4.123277 4.948624 2.602303 7.047815 7.288604 2.182781 3.447089 1.093899 3.922170 2.174027 3.440444 5.267082 5.173550 6.454684 6.311595 7.390928 7.336210 4.525972 4.640081 4.935836 4.831862 2.383320 2.340979 6.728242 7.147885 8.098230 8.299111 7.441393 7.122466 0.000000 4.541645 2.610405 8.472769 6.943541 7.201618 5.872952 8.510057 9.167808 3.438741 2.150925 3.922373 1.094414 3.445308 2.196176 3.655684 4.115285 4.711043 5.428814 5.889405 6.200298 7.913468 6.898818 6.387048 7.497913 6.103712 6.110423 8.316294 7.932289 9.573517 10.161363 8.723759 9.411258 5.016203 0.000000 4.659690 5.326419 8.670565 6.507343 7.202187 4.981160 9.258068 9.482394 3.440450 3.913493 2.171866 3.437409 1.095409 2.178184 6.228536 6.142818 7.548271 7.423044 8.613768 8.567656 7.000757 6.904799 6.958520 7.065125 4.745498 4.721536 8.953038 9.179859 10.343770 10.538538 9.462305 9.311081 2.490500 4.359061 0.000000 5.329073 4.598353 9.553840 7.636557 8.123229 6.239928 9.880942 10.293924 3.938186 3.435499 3.447999 2.178967 2.181449 1.094508 5.644732 5.752593 6.896689 7.090506 8.039355 8.132555 8.394606 7.815263 7.552477 8.171537 6.207261 6.203071 9.623413 9.524369 10.984047 11.353814 10.023751 10.304931 4.345167 2.535134 2.517300 0.000000 3.169980 2.757813 5.656639 4.907198 4.434271 4.239354 6.073335 5.932258 2.945022 2.643238 3.827183 3.373394 4.356443 4.174927 2.181674 1.094770 3.451064 2.185299 3.926989 3.451880 5.887617 5.263592 3.521767 4.459734 5.092016 4.116470 6.310213 5.514587 7.082983 6.978900 5.374878 6.027685 4.507038 3.782197 5.283656 5.013450 0.000000 4.277402 2.571554 5.836104 5.460027 5.303351 5.529682 5.134702 6.507953 4.687559 3.961665 6.083669 4.934634 6.755152 6.277584 2.165467 3.440763 1.094076 3.921001 2.193979 3.456516 6.518430 4.909401 4.373058 6.143859 6.096857 6.243734 5.035443 4.239496 5.946451 7.161733 5.961891 7.261046 6.805885 4.837915 7.845328 7.099266 4.338968 0.000000 4.893188 4.654909 5.303700 5.709291 4.584655 5.642859 5.746516 4.959729 5.193577 5.010612 6.123198 5.817594 6.793927 6.667674 3.426492 2.170482 3.923216 1.096007 3.439279 2.179955 6.596548 6.113651 3.664728 4.503711 6.695732 5.446267 6.387846 5.060321 6.509062 5.864391 4.073355 5.074834 6.587457 6.043782 7.655350 7.452447 2.507045 5.016930 0.000000 5.690051 4.561251 5.501791 6.204828 5.440670 6.683033 4.748489 5.638924 6.363115 5.830900 7.754398 6.857617 8.550481 8.167327 3.427969 3.928116 2.170317 3.439015 1.095873 2.182112 7.178844 5.825153 4.499752 6.186762 7.505463 7.206166 5.139867 3.631594 5.251286 6.081541 4.822307 6.496564 8.348607 6.768639 9.621900 9.005206 5.022837 2.525367 4.348512 0.000000 5.935330 5.329764 5.223805 6.316045 5.102563 6.730489 5.088049 4.783856 6.559319 6.226033 7.771373 7.200136 8.567705 8.323775 3.916147 3.449501 3.447002 2.182061 2.184181 1.095206 7.213414 6.371135 4.171844 5.432434 7.757136 6.873993 5.845246 4.126809 5.575523 5.338202 3.708563 5.353961 8.260823 7.243030 9.546227 9.150204 4.356601 4.365435 2.515011 2.517863 0.000000 C17H21NO2 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 0 250.18739999999985 AuxInfo=1/0/N:7,8,20,18,19,13,14,4,16,17,11,12,5,6,15,9,10,3,1,2/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3/rA:41OONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s2;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4597135 0.2386574 0.1775669 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= 11881 LenP2D= 37679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.50D-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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.095325064320 -864.177381586344 -0.082056522024 -864.345769963819 -0.168388377475 -863.853589070948 0.492180892871 -864.358265513062 -0.504676442114 -864.413826982591 -0.055561469529 -864.414318436902 -0.000491454311 -864.414335538433 -0.000017101531 -864.414340288503 -0.000004750070 -864.414419853671 -0.000079565168 -864.414419863364 -0.000000009693 -864.414420089751 -0.000000226387 -864.414420184310 -0.000000094559 -864.414420195878 -0.000000011568 -864.414420196375 -0.000000000497 -864.414420196438 -0.000000000064 -864.414420196432 0.000000000006 -864.414420196 17 8.599966382341e+02 -5.075186411411e+03 1.819357711749e+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=439469249. 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= 4.14D+02 7.97D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.78D+01 1.57D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.14D-01 7.92D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-04 6.48D-04. 71 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.18D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.17D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 8.20D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 570 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.245 -27.015 181.562 6.105 -12.030 149.616 421.838 -50.858 318.219 16.118 -40.904 297.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3883.500S 2017-11-18T10:14:41.000+01:00 -18.79554 -18.79414 -13.98176 -9.97065 -9.96435 -9.96336 -9.95849 -9.91225 -9.91149 -9.91017 -9.90915 -9.90687 -9.90644 -9.90578 -9.90295 -9.90281 -9.90059 -9.90016 -9.89984 -9.89629 -0.98357 -0.96526 -0.82638 -0.78324 -0.76830 -0.71836 -0.69370 -0.67493 -0.67244 -0.65606 -0.62684 -0.62497 -0.57333 -0.57003 -0.54687 -0.53688 -0.52551 -0.50883 -0.49491 -0.47487 -0.44332 -0.43636 -0.43175 -0.42001 -0.41368 -0.40815 -0.40641 -0.39521 -0.39034 -0.38597 -0.37455 -0.36495 -0.35503 -0.35417 -0.34687 -0.33784 -0.33163 -0.32810 -0.32132 -0.31609 -0.31488 -0.31006 -0.30504 -0.29247 -0.29063 -0.28191 -0.27874 -0.27735 -0.22565 -0.22404 -0.20000 -0.18877 -0.15292 -0.04234 -0.03631 -0.03005 -0.02300 0.03805 0.07265 0.07557 0.08537 0.09383 0.10028 0.10457 0.10919 0.11059 0.12054 0.12788 0.13173 0.13314 0.13583 0.13873 0.14320 0.14790 0.14858 0.15553 0.15832 0.15870 0.16325 0.17004 0.18158 0.18504 0.18986 0.19848 0.20136 0.20428 0.21390 0.22150 0.22917 0.23029 0.23535 0.24636 0.25060 0.25385 0.26137 0.26476 0.26601 0.28062 0.28339 0.29077 0.30083 0.30561 0.31390 0.31837 0.32308 0.33121 0.33766 0.34549 0.35128 0.35663 0.36049 0.36324 0.36659 0.36947 0.37253 0.37741 0.37997 0.38689 0.38893 0.39286 0.39616 0.40223 0.41379 0.41802 0.42097 0.42463 0.43447 0.44208 0.44849 0.45064 0.45475 0.45775 0.47964 0.48257 0.49198 0.49265 0.50641 0.51293 0.51919 0.55820 0.56971 0.58669 0.60060 0.61254 0.61333 0.62326 0.62642 0.63942 0.64949 0.66760 0.68202 0.68399 0.71397 0.72579 0.76764 0.80225 0.81837 0.84301 0.85888 0.87477 0.89720 0.90467 0.90767 0.91506 0.91772 0.93144 0.93971 0.95041 0.96698 0.97556 0.98595 0.99189 1.00677 1.02331 1.04210 1.05231 1.06823 1.08517 1.09957 1.10551 1.10900 1.12987 1.14046 1.14951 1.16655 1.18834 1.19514 1.21693 1.22844 1.25263 1.27588 1.27873 1.29607 1.30826 1.31982 1.36263 1.40537 1.46762 1.50602 1.53541 1.81108 1.83298 22.27033 22.30930 22.49290 22.52611 22.53125 22.55629 22.56270 22.57934 22.60725 22.62188 22.63383 22.64352 22.65890 22.67912 22.68231 22.76855 22.77255 31.54037 41.57222 41.58915 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 O 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 -0.261107 -0.305803 -0.083834 -0.421515 -0.331122 -0.298639 -0.625522 -0.619408 0.275682 0.148993 -0.342437 -0.337729 -0.240054 -0.230971 0.393065 -0.346498 -0.390913 -0.220193 -0.199386 -0.262623 0.209208 0.224102 0.230652 0.189613 0.220363 0.199465 0.224867 0.202380 0.215854 0.219355 0.192769 0.221960 0.251974 0.257134 0.225584 0.230347 0.252746 0.254383 0.223878 0.226449 0.226931 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 O N C C C C C C C C C C C C C C C C C -0.261107 -0.305803 -0.083834 0.011794 0.089143 0.121189 0.017580 0.014676 0.275682 0.148993 -0.090463 -0.080595 -0.014470 -0.000624 0.393065 -0.093753 -0.136529 0.003685 0.027063 -0.035692 0.00000 -5.01739026e-02 -5.49231291e-01 5.93286533e-01 2.52245197e+02 -2.70148673e+01 1.81562497e+02 6.10520622e+00 -1.20302495e+01 1.49616332e+02 -7.1712 -0.0004 0.0003 0.0009 7.4832 8.0815 23.2424 31.7004 32.7731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8740 31.6598 32.7373 43.3754 47.8643 72.0707 95.6329 109.4478 141.1646 176.3223 195.8232 210.6065 237.5254 247.4189 257.3514 286.4270 298.7453 313.2489 356.2853 401.7198 408.1500 411.1902 439.7477 479.4480 489.1272 491.4609 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