Gaussian 09 GINC-KIMIK2034 CBGUSER 000232973 EM64L-G09RevD.01 15-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 243.6235999999999 0 1 AuxInfo=1/0/N:18,17,13,12,10,9,6,4,5,3,11,15,8,7,16,14,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43ClOCCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s4;s6;s7s8;s9;s10;s2s7;s8;s1s14s15;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20245.inp" -scrdir="/scratch/" chk=000232973.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 000232973 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 17 17 17 18 18 18 16 14 43 4 7 19 20 9 21 22 6 8 23 24 10 25 26 11 14 11 15 12 27 28 13 29 30 31 17 32 33 18 34 35 16 16 36 37 38 39 40 41 42 1.7212 1.3709 0.9925 1.537 1.5011 1.1131 1.1086 1.5336 1.1068 1.1082 1.5373 1.5036 1.1092 1.1092 1.5335 1.1077 1.1075 1.3956 1.4167 1.4076 1.3994 1.5353 1.1068 1.1074 1.5353 1.107 1.1071 1.0909 1.5271 1.1078 1.1075 1.5269 1.1077 1.1078 1.4015 1.396 1.0899 1.096 1.0957 1.0958 1.0959 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 4 4 4 7 7 19 3 3 3 9 9 21 6 6 6 8 8 23 5 5 5 10 10 25 3 3 11 5 5 11 4 4 4 12 12 27 6 6 6 13 13 29 7 7 8 9 9 9 17 17 32 10 10 10 18 18 34 2 2 7 8 8 16 1 1 14 12 12 12 37 37 38 13 13 13 40 40 41 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 7 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 11 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 8 31 31 17 32 33 32 33 33 18 34 35 34 35 35 7 16 16 16 36 36 14 15 15 37 38 39 38 39 39 40 41 42 41 42 42 112.7539 111.1285 109.6052 110.3331 109.9752 110.0612 105.5918 111.3045 109.9469 109.3809 110.1516 110.0588 105.8515 110.8044 109.973 109.9251 110.4217 110.5099 105.0593 111.4358 109.6429 109.6758 110.1268 110.1348 105.6626 121.5215 120.3638 118.1144 120.097 120.1797 119.7212 111.3898 110.0976 109.9359 109.7969 109.7405 105.7249 111.3785 110.0644 110.0514 109.7492 109.7358 105.706 121.6389 119.0712 119.2897 111.6957 109.8219 109.8987 109.7007 109.7219 105.8334 111.6921 109.8832 109.8701 109.7117 109.7058 105.8085 116.1193 123.6278 120.2522 119.3061 120.8043 119.8896 119.3872 119.6463 120.9664 111.5949 111.1786 111.6422 107.3958 107.3674 107.4321 111.6537 111.162 111.6431 107.3899 107.3802 107.3788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 43 43 7 7 7 19 19 19 20 20 20 4 4 19 19 20 20 3 3 3 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 23 23 24 24 5 5 5 25 25 25 26 26 26 3 3 14 14 3 3 11 11 5 5 15 15 5 5 11 11 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 7 7 8 8 36 36 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 7 16 9 21 22 9 21 22 9 21 22 11 14 11 14 11 14 12 27 28 12 27 28 12 27 28 10 25 26 10 25 26 10 25 26 11 15 11 15 11 15 13 29 30 13 29 30 13 29 30 8 31 8 31 2 16 2 16 7 31 7 31 16 36 16 36 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 15 1 15 1 14 1 14 179.2788 -0.4219 179.1661 56.8287 -59.0011 -59.0703 178.5923 62.7625 56.7961 -65.5413 178.6289 -76.9649 102.848 161.4875 -18.6997 45.5624 -134.6247 179.97 -57.9809 58.1038 -57.8109 64.2382 -179.6771 58.5316 -179.4193 -63.3345 -179.8715 57.944 -57.6542 -57.5113 -179.6958 64.7061 57.6895 -64.4951 179.9068 88.7512 -90.722 -33.3472 147.1796 -149.1508 31.3759 -179.9442 58.0979 -58.0121 -58.0393 -179.9972 63.8928 58.1036 -63.8543 -179.9643 179.8097 -0.0286 -0.0072 -179.8456 0.5982 -179.6903 -179.5826 0.1289 -179.6943 0.1437 -0.2186 179.6194 179.7948 -0.1421 0.3196 -179.6173 179.9744 -58.0831 57.9515 57.7516 179.6942 -64.2713 -58.0463 63.8962 179.9308 -179.9886 -57.992 58.0313 -57.8484 64.1482 -179.8284 57.8967 179.8934 -64.0833 60.0382 179.9186 -60.123 -61.9741 57.9063 177.8648 -177.8373 -57.9569 62.0015 60.1053 -179.9935 -60.1134 -61.9899 57.9113 177.7913 -177.8201 -57.9189 61.9611 -0.3685 179.6634 179.9426 -0.0255 179.8311 -0.201 -0.2315 179.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 64713 LenC2= 11019 LenP2D= 33734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.32D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00266 0.00288 0.00296 0.00314 0.00317 0.00346 0.00404 0.00409 0.00712 0.01532 0.01576 0.01985 0.02052 0.02066 0.02093 0.02111 0.02121 0.02202 0.02397 0.03435 0.03441 0.03442 0.03482 0.03484 0.03527 0.04091 0.04254 0.04767 0.04778 0.04789 0.04803 0.04810 0.04854 0.05475 0.05486 0.05488 0.05550 0.05557 0.05602 0.08275 0.08374 0.08381 0.08387 0.08391 0.08401 0.09301 0.09331 0.12099 0.12215 0.12236 0.12245 0.12249 0.12252 0.12833 0.12863 0.14087 0.15985 0.15998 0.16000 0.16001 0.16002 0.16005 0.16076 0.16159 0.17026 0.20876 0.21902 0.21906 0.21912 0.21941 0.21956 0.22471 0.22981 0.23562 0.24376 0.24560 0.24963 0.25011 0.25904 0.27018 0.28790 0.28907 0.28938 0.29004 0.29102 0.29451 0.29703 0.30420 0.32207 0.32395 0.32682 0.32690 0.32745 0.32803 0.32831 0.32837 0.32844 0.32854 0.32864 0.32869 0.32896 0.32914 0.32922 0.32951 0.32973 0.33614 0.34128 0.34135 0.34144 0.34151 0.34256 0.34489 0.34741 0.35082 0.41344 0.42066 0.44723 0.45263 0.45749 0.47665 0.49306 0.50233 RFO step: Lambda=-1.77184805D-08. 1 2 0.00053535 0.00000020 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.48337 2.64674 1.87896 2.93892 2.86801 2.09046 2.09249 2.91826 2.09569 2.09213 2.93794 2.87473 2.09389 2.09344 2.91872 2.09562 2.09538 2.67139 2.68845 2.68127 2.67836 2.92191 2.09904 2.09759 2.92170 2.09850 2.09832 2.07408 2.91805 2.09574 2.09610 2.91787 2.09587 2.09594 2.67022 2.65081 2.06852 2.09083 2.08941 2.09112 2.09092 2.08916 2.09098 1.91391 1.96610 1.88851 1.90333 1.91558 1.91044 1.87771 1.96414 1.90536 1.89816 1.91499 1.91342 1.86506 1.96503 1.89482 1.89579 1.91777 1.92463 1.86267 1.97222 1.90337 1.90218 1.91399 1.91420 1.85409 2.13098 2.09107 2.06094 2.11507 2.10381 2.06363 1.97341 1.91251 1.90685 1.90525 1.90669 1.85541 1.97267 1.90938 1.91102 1.90657 1.90649 1.85393 2.14665 2.06154 2.07499 1.97128 1.90425 1.90503 1.91261 1.91234 1.85467 1.97168 1.90437 1.90485 1.91269 1.91227 1.85426 2.06182 2.14723 2.07409 2.07766 2.10764 2.09788 2.04752 2.09231 2.14333 1.93660 1.94653 1.93733 1.88130 1.87791 1.88140 1.93726 1.94604 1.93753 1.88128 1.87792 1.88103 3.11317 -0.01833 -3.12386 1.02870 -1.00029 -1.00299 -3.13361 1.12058 1.03461 -1.09601 -3.12500 -1.71666 1.40342 2.46111 -0.70200 0.40402 -2.75909 -3.11699 -0.98743 1.03887 -0.99182 1.13774 -3.11915 1.05132 -3.10231 -1.07601 -3.12579 1.02403 -0.99301 -0.99845 -3.13181 1.13433 1.02069 -1.11267 -3.12972 1.55926 -1.54218 -0.55503 2.62672 -2.60355 0.57820 -3.13701 1.01767 -1.00743 -1.00961 -3.13811 1.11997 1.02014 -1.10836 -3.13346 3.11670 -0.02909 -0.00373 3.13366 0.02466 -3.12659 -3.13759 -0.00565 -3.09184 0.05399 0.01050 -3.12686 3.09494 -0.04922 -0.00766 3.13136 -3.13277 -1.00117 1.01860 1.01678 -3.13480 -1.11503 -1.00536 1.12624 -3.13717 -3.13239 -1.00034 1.01892 -1.00232 1.12974 -3.13419 1.01867 -3.13246 -1.11320 1.04438 -3.14115 -1.04287 -1.08252 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0.00000 0.00002 0.00008 -0.00005 -0.00047 -0.00041 -0.00045 -0.00041 -0.00034 -0.00039 -0.00043 -0.00037 -0.00042 0.00007 0.00004 -0.00001 -0.00004 0.00007 0.00004 0.00033 0.00034 0.00032 0.00026 0.00027 0.00025 0.00025 0.00026 0.00024 -0.00025 -0.00025 -0.00029 -0.00027 -0.00027 -0.00032 -0.00028 -0.00028 -0.00032 0.00013 0.00016 0.00016 0.00020 0.00016 0.00019 -0.00070 -0.00070 -0.00069 -0.00069 -0.00069 -0.00068 -0.00065 -0.00065 -0.00064 -0.00007 0.00018 -0.00004 0.00021 0.00000 0.00013 -0.00003 0.00010 0.00002 -0.00022 -0.00001 -0.00026 -0.00003 0.00007 0.00001 0.00011 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00013 0.00013 0.00013 -0.00037 -0.00039 -0.00036 -0.00036 -0.00038 -0.00035 -0.00035 -0.00037 -0.00034 0.00029 0.00030 0.00029 0.00029 0.00030 0.00029 0.00030 0.00031 0.00031 -0.00021 -0.00020 -0.00019 -0.00019 -0.00017 -0.00016 -0.00021 -0.00019 -0.00018 0.00000 0.00002 -0.00014 -0.00011 0.00008 0.00006 -0.00002 -0.00005 3.48337 2.64690 1.87900 2.93887 2.86801 2.09046 2.09250 2.91828 2.09570 2.09212 2.93796 2.87471 2.09388 2.09344 2.91873 2.09561 2.09537 2.67144 2.68837 2.68122 2.67839 2.92188 2.09903 2.09761 2.92170 2.09850 2.09832 2.07408 2.91806 2.09574 2.09610 2.91789 2.09586 2.09594 2.67024 2.65078 2.06852 2.09083 2.08940 2.09112 2.09092 2.08916 2.09097 1.91381 1.96625 1.88850 1.90330 1.91555 1.91035 1.87770 1.96408 1.90534 1.89827 1.91498 1.91341 1.86506 1.96514 1.89476 1.89577 1.91773 1.92461 1.86270 1.97214 1.90340 1.90217 1.91401 1.91421 1.85412 2.13088 2.09119 2.06092 2.11512 2.10378 2.06361 1.97339 1.91250 1.90684 1.90527 1.90671 1.85540 1.97270 1.90939 1.91098 1.90655 1.90651 1.85393 2.14668 2.06150 2.07500 1.97129 1.90424 1.90504 1.91262 1.91233 1.85466 1.97165 1.90437 1.90488 1.91269 1.91227 1.85428 2.06182 2.14721 2.07412 2.07766 2.10763 2.09789 2.04756 2.09229 2.14333 1.93659 1.94652 1.93731 1.88132 1.87791 1.88141 1.93725 1.94605 1.93750 1.88129 1.87792 1.88105 3.11326 -0.01838 -3.12433 1.02830 -1.00074 -1.00340 -3.13396 1.12019 1.03418 -1.09638 -3.12542 -1.71659 1.40346 2.46110 -0.70203 0.40409 -2.75904 -3.11666 -0.98709 1.03919 -0.99157 1.13801 -3.11890 1.05157 -3.10205 -1.07577 -3.12604 1.02378 -0.99331 -0.99873 -3.13209 1.13401 1.02041 -1.11295 -3.13004 1.55938 -1.54202 -0.55487 2.62691 -2.60339 0.57839 -3.13771 1.01698 -1.00812 -1.01030 -3.13880 1.11929 1.01949 -1.10900 -3.13410 3.11663 -0.02891 -0.00378 3.13386 0.02466 -3.12646 -3.13762 -0.00555 -3.09182 0.05376 0.01049 -3.12712 3.09491 -0.04915 -0.00765 3.13147 -3.13263 -1.00103 1.01874 1.01693 -3.13466 -1.11489 -1.00523 1.12638 -3.13704 -3.13276 -1.00073 1.01856 -1.00267 1.12936 -3.13453 1.01833 -3.13283 -1.11353 1.04467 -3.14085 -1.04258 -1.08223 1.01544 3.11371 -3.11080 -1.01313 1.08514 1.04694 -3.13849 -1.04086 -1.08042 1.01734 3.11496 -3.10854 -1.01078 1.08685 0.00459 3.13990 -3.12699 0.00833 3.13362 -0.00154 -0.00552 -3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000006 0.001932 0.000535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.049684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 17 17 17 18 18 18 16 14 43 4 7 19 20 9 21 22 6 8 23 24 10 25 26 11 14 11 15 12 27 28 13 29 30 31 17 32 33 18 34 35 16 16 36 37 38 39 40 41 42 1.8433 1.4006 0.9943 1.5552 1.5177 1.1062 1.1073 1.5443 1.109 1.1071 1.5547 1.5212 1.108 1.1078 1.5445 1.109 1.1088 1.4136 1.4227 1.4189 1.4173 1.5462 1.1108 1.11 1.5461 1.1105 1.1104 1.0976 1.5442 1.109 1.1092 1.5441 1.1091 1.1091 1.413 1.4027 1.0946 1.1064 1.1057 1.1066 1.1065 1.1055 1.1065 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 4 4 4 7 7 19 3 3 3 9 9 21 6 6 6 8 8 23 5 5 5 10 10 25 3 3 11 5 5 11 4 4 4 12 12 27 6 6 6 13 13 29 7 7 8 9 9 9 17 17 32 10 10 10 18 18 34 2 2 7 8 8 16 1 1 14 12 12 12 37 37 38 13 13 13 40 40 41 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 7 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 11 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 8 31 31 17 32 33 32 33 33 18 34 35 34 35 35 7 16 16 16 36 36 14 15 15 37 38 39 38 39 39 40 41 42 41 42 42 109.659 112.649 108.2034 109.053 109.7547 109.4602 107.5849 112.5369 109.1692 108.7568 109.7206 109.6306 106.8599 112.588 108.5654 108.6206 109.8803 110.273 106.7232 112.9998 109.0549 108.9868 109.6636 109.6756 106.2318 122.0959 119.8096 118.0834 121.1846 120.5394 118.2374 113.0679 109.5789 109.2544 109.1625 109.2452 106.3072 113.0258 109.3997 109.4934 109.2383 109.2339 106.2221 122.9939 118.1175 118.8881 112.9459 109.1052 109.1501 109.5847 109.569 106.2645 112.969 109.1125 109.14 109.5888 109.5651 106.2411 118.1336 123.0273 118.8367 119.0413 120.759 120.1996 117.3145 119.8808 122.8037 110.959 111.5279 111.0008 107.7906 107.5961 107.7962 110.9965 111.4997 111.0122 107.7893 107.5966 107.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 43 43 7 7 7 19 19 19 20 20 20 4 4 19 19 20 20 3 3 3 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 23 23 24 24 5 5 5 25 25 25 26 26 26 3 3 14 14 3 3 11 11 5 5 15 15 5 5 11 11 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 7 7 8 8 36 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 7 16 9 21 22 9 21 22 9 21 22 11 14 11 14 11 14 12 27 28 12 27 28 12 27 28 10 25 26 10 25 26 10 25 26 11 15 11 15 11 15 13 29 30 13 29 30 13 29 30 8 31 8 31 2 16 2 16 7 31 7 31 16 36 16 36 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 15 1 15 1 14 1 178.3718 -1.0503 -178.984 58.9404 -57.3123 -57.4671 -179.5427 64.2045 59.279 -62.7965 -179.0493 -98.3574 80.4101 141.0111 -40.2214 23.1485 -158.084 -178.5904 -56.5754 59.5228 -56.8273 65.1876 -178.7141 60.2359 -177.7491 -61.6509 -179.0945 58.6728 -56.8954 -57.2071 -179.4398 64.9921 58.4814 -63.7513 -179.3195 89.3389 -88.3606 -31.8007 150.4998 -149.1723 33.1283 -179.7377 58.3084 -57.7217 -57.8464 -179.8004 64.1695 58.4498 -63.5042 -179.5343 178.5739 -1.6669 -0.214 179.5452 1.4127 -179.1404 -179.7708 -0.3239 -177.1494 3.0932 0.6016 -179.1558 177.3271 -2.8201 -0.439 179.4138 -179.4946 -57.363 58.3616 58.2574 -179.611 -63.8864 -57.6026 64.529 -179.7464 -179.473 -57.3153 58.3798 -57.4285 64.7292 -179.5756 58.3657 -179.4767 -63.7815 59.8386 -179.9745 -59.752 -62.0236 58.1633 178.3858 -178.253 -58.066 62.1564 59.9973 -179.8109 -59.6263 -61.8929 58.2989 178.4835 -178.0942 -57.9023 62.2822 0.2631 179.9017 -179.1551 0.4835 179.5382 -0.0915 -0.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 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6.478325 10.873379 2.576389 7.231858 11.332202 1.544072 9.086814 7.228924 8.490189 12.640537 0.000000 5.335293 2.549654 1.106224 2.171930 5.918515 6.727742 2.159169 4.591180 2.782087 8.120007 3.382340 4.233651 9.100212 2.720104 4.867499 4.091725 5.248127 10.489927 0.000000 6.198353 3.878857 1.107296 2.183825 5.096935 5.816222 2.156203 4.088158 2.810251 7.049908 2.679994 4.243387 8.013680 3.425348 4.867363 4.579001 5.270303 9.307202 1.786050 0.000000 6.205054 4.045813 2.186593 1.108993 5.454040 5.529580 2.795374 4.477757 2.184129 6.844303 3.319064 2.803672 7.374201 3.700682 5.086358 4.742719 4.249359 8.786028 3.087551 2.528332 0.000000 5.318009 2.782477 2.179825 1.107107 6.200521 6.455248 2.775429 4.912718 2.181563 7.916391 3.883646 2.828249 8.519081 3.035254 5.056440 4.246185 4.259515 10.007102 2.517444 3.090876 1.779815 0.000000 6.208159 6.246506 5.134928 6.006487 1.108039 2.177558 4.106885 2.165252 7.243685 2.794987 2.709331 8.286248 4.240213 4.874939 3.412501 4.566756 9.578622 5.258507 5.941761 4.870314 5.555380 6.489010 0.000000 5.367253 6.272450 5.963705 6.834077 1.107802 2.178106 4.625305 2.170080 8.234478 2.805806 3.418778 9.247862 4.244969 4.890470 2.708767 4.086745 10.644128 5.272284 6.650765 5.981278 6.465682 7.059692 1.778030 0.000000 5.503260 6.347332 6.100798 6.399952 2.184625 1.108956 4.846156 2.792096 7.851026 2.183583 3.808515 8.486180 2.810034 5.055218 3.163557 4.320548 9.969225 4.253270 6.980539 6.308226 5.757133 6.459681 3.091055 2.526350 0.000000 6.309894 6.303834 5.279128 5.491078 2.183643 1.108827 4.338688 2.777095 6.789909 2.183642 3.174436 7.411274 2.814895 5.023090 3.770266 4.760930 8.808576 4.251091 6.294355 5.255588 4.695673 5.812035 2.533057 3.090613 1.773896 0.000000 7.931078 5.171439 2.795620 2.183622 7.268572 7.617583 4.218180 6.305990 1.110764 8.811883 4.917231 2.179925 9.463230 5.218297 7.003226 6.521405 2.804874 10.754711 3.090472 2.571192 2.552540 3.098455 7.071079 8.258781 8.037169 6.798792 0.000000 7.259895 4.266180 2.813635 2.178854 7.848583 8.308421 4.217505 6.627717 1.109999 9.662972 5.324367 2.180430 10.367667 4.777925 6.985296 6.174176 2.800723 11.761914 2.560687 3.156250 3.097478 2.521188 7.835031 8.737815 8.544724 7.604048 1.777157 0.000000 8.037647 8.351880 7.168861 7.662037 2.815102 2.181309 6.233589 4.224790 8.848474 1.110480 4.848512 9.592071 2.180601 6.979612 5.276293 6.545084 10.878819 2.799721 8.124185 6.875621 6.914394 8.132661 2.568486 3.138220 3.098953 2.537809 8.636453 9.638133 0.000000 7.420080 8.384766 7.794171 8.339808 2.811912 2.182451 6.596617 4.232618 9.689103 1.110386 5.284560 10.448712 2.180474 7.002364 4.859286 6.230957 11.841954 2.806982 8.666461 7.710101 7.678049 8.610051 3.115298 2.576937 2.543536 3.099710 9.643683 10.398169 1.776249 0.000000 5.710064 4.577951 2.755865 3.613211 2.758542 3.485044 2.159962 2.173122 4.765517 4.646616 1.097558 5.890666 5.726675 3.421370 3.427084 3.867211 7.143312 6.986262 3.681075 2.437607 3.277508 4.263526 2.497051 3.735860 4.142697 3.064283 4.598603 5.357818 4.487917 5.282609 0.000000 7.736200 5.151430 4.255253 2.798647 8.459669 8.476350 5.251497 7.326626 2.177884 9.816528 6.213841 1.109016 10.167114 5.622203 7.588368 6.815549 2.182298 11.593577 4.437368 4.780409 3.109871 2.594434 8.638446 9.412975 8.516896 7.635072 3.093243 2.535298 9.958561 10.653791 6.307703 0.000000 8.374631 5.926312 4.246457 2.807268 7.931648 7.808865 5.256962 7.043592 2.178609 8.988438 5.874675 1.109208 9.252294 6.005790 7.611450 7.137383 2.182238 10.579318 4.763911 4.418402 2.575913 3.163606 7.958508 8.977012 8.016495 6.842307 2.530846 3.093909 9.000464 9.926970 5.682662 1.774629 0.000000 8.511191 8.785457 7.726152 7.719680 4.250806 2.797671 6.895077 5.244475 8.877699 2.177933 5.739699 9.228940 1.109084 7.540908 6.082661 7.160016 10.543416 2.182320 8.782610 7.615969 6.766891 8.037169 4.433419 4.775005 3.120671 2.578206 8.816309 9.809720 2.536856 3.093600 5.479834 9.471813 8.448150 0.000000 7.942307 8.828409 8.319099 8.403666 4.254065 2.806483 7.234749 5.259113 9.726038 2.178321 6.120878 10.127404 1.109125 7.573022 5.734576 6.885110 11.544990 2.182045 9.296011 8.384901 7.556340 8.532083 4.773759 4.430145 2.582408 3.141963 9.813952 10.567743 3.094017 2.530715 6.154340 10.212426 9.439892 1.774346 0.000000 2.944833 4.641781 5.471844 6.222550 2.775390 3.481939 3.954374 2.189492 7.735656 4.667534 3.437011 8.682626 5.728782 3.456173 1.094615 2.170393 10.155059 7.011580 5.937750 5.945372 6.095654 6.057452 3.759170 2.529940 3.050681 4.116833 8.085427 8.058698 5.311212 4.532233 4.345688 8.564981 8.597022 6.128878 5.477058 0.000000 9.551852 6.620840 5.314542 4.278269 10.106822 10.330448 6.686896 8.985757 2.842905 11.607584 7.685930 2.197924 12.084435 7.225471 9.381455 8.579114 1.106420 13.435736 5.174921 5.503568 4.811348 4.470146 10.067788 11.071368 10.550101 9.476959 3.169366 2.614363 11.559483 12.457655 7.587145 2.547594 3.108273 11.360702 12.284022 10.433861 0.000000 10.216504 7.500492 6.095332 4.776550 10.366767 10.325128 7.330855 9.385889 3.539850 11.511440 8.151276 2.204534 11.764943 7.935385 9.855530 9.185866 1.105668 13.068356 6.242053 6.256021 4.933625 4.953562 10.356005 11.393280 10.516686 9.368804 3.820523 3.818123 11.488722 12.447031 7.976221 2.530973 2.530213 10.931661 11.945551 10.866046 1.787237 0.000000 10.079090 7.243583 5.306830 4.283810 9.666248 9.786926 6.690848 8.754898 2.842938 10.911958 7.412369 2.198571 11.321125 7.529429 9.400178 8.838447 1.106576 12.565845 5.458363 5.189323 4.482832 4.825092 9.486789 10.700668 10.148242 8.846965 2.618453 3.161222 10.739857 11.838259 7.072309 3.108779 2.549026 10.517539 11.646208 10.460340 1.785755 1.787427 0.000000 10.231975 10.702176 9.504388 9.755611 5.320046 4.279834 8.645352 6.692566 10.861907 2.845025 7.313082 11.363702 2.198354 9.360830 7.608047 8.874544 12.599733 1.106469 10.522371 9.204204 8.859266 10.199761 5.183721 5.499591 4.816446 4.469670 10.630864 11.762883 2.615252 3.174069 6.913900 11.727096 10.599716 2.547337 3.108438 7.491362 13.408666 13.056854 12.428680 0.000000 10.408755 11.103384 10.187433 10.244331 6.100462 4.775632 9.267802 7.332432 11.405778 3.539582 8.042034 11.732385 2.204000 9.818538 8.033327 9.239219 13.023314 1.105538 11.223123 10.046862 9.298035 10.536315 6.249810 6.259107 4.938610 4.940027 11.314956 12.337133 3.817861 3.821471 7.800480 11.963723 10.915914 2.531347 2.528505 7.812968 13.866681 13.367606 12.968313 1.787157 0.000000 9.759071 10.736115 9.993687 10.307947 5.319394 4.283637 8.918386 6.701498 11.569254 2.842384 7.615504 12.109366 2.198575 9.385063 7.328573 8.650866 13.454328 1.106498 10.955322 9.851903 9.479316 10.596053 5.475684 5.197055 4.483114 4.817971 11.475981 12.405099 3.158087 2.620148 7.460821 12.337058 11.411235 3.108855 2.549793 6.962214 14.204130 13.922585 13.403107 1.785738 1.787020 0.000000 2.441700 0.994305 3.827909 4.266729 6.199714 6.906304 3.253877 4.698559 5.362156 8.423255 4.402568 6.263630 9.317773 1.971629 3.915564 2.517604 7.504912 10.803526 3.504860 4.856614 4.921456 3.579070 6.782450 6.560517 6.622928 6.824741 6.129153 5.120766 8.850976 8.696145 5.364806 5.830234 6.736700 9.251550 9.115626 4.617459 7.362661 8.235090 8.103638 11.169912 11.481756 11.055345 0.000000 0.3172744 0.1540343 0.1111428 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= 224 224 224 224 224 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 64713 LenC2= 10845 LenP2D= 33198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.85D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1158.44692805150 -1158.56104082361 -0.114112772108 -1158.89652877258 -0.335487948964 -1158.90895978540 -0.012431012823 -1158.94304618426 -0.034086398856 -1158.94361228492 -0.000566100666 -1158.94368505355 -0.000072768632 -1158.94370002882 -0.000014975272 -1158.94371329310 -0.000013264274 -1158.94371361558 -0.000000322484 -1158.94371363022 -0.000000014635 -1158.94371398039 -0.000000350169 -1158.94371399389 -0.000000013503 -1158.94371399437 -0.000000000477 -1158.94371399438 -0.000000000011 -1158.94371399438 0.000000000000 -1158.94371399 16 1.154641906971e+03 -5.472400989692e+03 1.781252127117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61955482e-01 -3.13299804e-01 2.17284957e-02 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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002616442 0.046911889 -0.023818757 -0.022840252 0.013514459 -0.007463531 -0.007425901 0.007607235 0.004897323 -0.003162397 -0.000185851 0.000516138 0.002249090 0.002507827 0.004767854 0.003481605 -0.001153801 0.002334391 -0.001490358 0.005780777 0.001911029 0.005399387 -0.003556726 0.008644846 0.002232311 -0.000982607 -0.004201114 -0.001638963 -0.001297443 -0.004828295 0.003436458 -0.001180791 -0.000295779 -0.000696430 -0.000719552 -0.000513602 0.000629746 -0.000663761 -0.000463418 0.004661947 -0.010577556 0.005188806 0.001927602 0.001428878 -0.001019160 0.003881819 -0.033463269 0.015837966 -0.002588348 -0.004517058 -0.003061070 0.003330109 -0.003977279 -0.003599098 0.003879829 -0.004118917 -0.001854551 0.001644314 -0.002924067 -0.001039253 0.000728583 -0.001277164 0.001112268 -0.000837197 0.000632995 0.000325662 -0.000706128 -0.001907400 -0.001940987 0.000433323 -0.000510556 -0.002663899 0.000752693 0.001029435 0.000072331 -0.000508904 -0.000772075 0.000966212 0.001150371 -0.001415407 0.001720165 -0.000689723 0.001250188 -0.001150659 -0.001131840 -0.001635263 0.001076082 0.001085291 0.001754664 -0.000723845 0.000065117 -0.003145843 0.003012099 -0.000034763 0.001308773 -0.000264234 0.001176706 -0.000192641 0.000993544 -0.001151542 -0.000274333 0.000829067 -0.000021606 0.001400096 -0.000042013 0.003101547 0.001673343 0.000032406 -0.004602833 0.004922834 -0.000271409 -0.002025284 -0.005351940 -0.004146512 0.000939155 -0.002401184 0.006433198 -0.001449155 -0.003522736 0.005712231 0.002854313 -0.004283648 -0.004650377 0.004262939 0.005189755 0.001166328 0.002313810 -0.000904280 0.000461617 0.046911889 0.006825242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.95561876782 -1158.95563383974 -0.000015071921 -1158.95563363533 0.000000204407 -1158.95563390927 -0.000000273939 -1158.95563391209 -0.000000002817 -1158.95563391413 -0.000000002046 -1158.95563391422 -0.000000000082 -1158.95563391421 0.000000000005 -1158.95563391 8 1.153853692253e+03 -5.429726579259e+03 1.760327455258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 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 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 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97473 1.01015 1.08513 0.93690 1.80203 1.78810 1.79728 0.22741 0.22872 0.22822 0.91302 0.73359 0.84846 0.95986 0.70204 0.87988 1.13230 0.85944 0.94735 0.89902 1.09406 1.12320 1.23996 0.36038 0.31611 0.44550 1.17425 0.81415 0.72079 0.69521 0.88735 0.90184 0.88856 0.13827 0.16501 0.15822 1.17432 0.81421 0.72576 0.62096 0.87882 0.89170 0.87840 0.11275 0.14471 0.14051 1.17426 0.81415 0.72038 0.69946 0.87582 0.90472 0.89379 0.13283 0.19616 0.17409 1.17433 0.81420 0.72634 0.61688 0.87786 0.88930 0.87907 0.10991 0.14639 0.14074 1.17437 0.81389 0.75400 0.39289 0.92585 0.85576 0.80742 -0.11890 -0.11549 0.08397 1.17439 0.81396 0.75396 0.39201 0.91101 0.86536 0.80571 -0.18795 -0.14034 0.06581 1.17432 0.81424 0.72506 0.61242 0.87830 0.89180 0.88029 0.10377 0.12753 0.13003 1.17432 0.81425 0.72495 0.61170 0.87328 0.89299 0.88431 0.09346 0.13022 0.13539 1.17437 0.81393 0.74735 0.58169 0.91180 0.88512 0.82306 0.13556 0.28451 0.26345 1.17431 0.81428 0.72442 0.60861 0.87529 0.89051 0.88294 0.09803 0.14041 0.15174 1.17431 0.81428 0.72438 0.60870 0.87283 0.89170 0.88454 0.08873 0.14517 0.15392 1.17438 0.81383 0.76455 0.34575 0.78789 0.90234 0.85953 -0.00426 0.00672 0.13704 1.17434 0.81398 0.74766 0.56043 0.91462 0.88931 0.82469 0.16412 0.15559 0.20918 1.17443 0.81387 0.73334 0.72411 0.95257 0.76022 0.83649 0.06469 0.04612 0.19373 1.17427 0.81436 0.72512 0.68393 0.88072 0.90589 0.91186 0.16506 0.21266 0.22175 1.17426 0.81436 0.72505 0.68436 0.87669 0.90922 0.91307 0.15675 0.21719 0.22343 0.51010 0.26303 0.51394 0.28334 0.51386 0.28851 0.51297 0.25874 0.51309 0.28011 0.51341 0.27969 0.51363 0.27973 0.51364 0.27960 0.51362 0.30259 0.51324 0.29462 0.51334 0.29929 0.51337 0.29856 0.51594 0.23716 0.51401 0.28766 0.51425 0.29080 0.51407 0.28937 0.51402 0.28869 0.51177 0.22747 0.51092 0.27817 0.51137 0.27330 0.51098 0.28013 0.51091 0.27923 0.51125 0.27197 0.51087 0.27903 0.47481 0.16715 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.083387 -0.417321 -0.543644 -0.382125 -0.585681 -0.375023 0.426240 0.546090 -0.337758 -0.334859 -0.620823 -0.360534 -0.358552 0.212215 -0.453924 -0.299568 -0.695614 -0.694390 0.226867 0.202715 0.197630 0.228288 0.206798 0.206893 0.206647 0.206758 0.183786 0.192142 0.187370 0.188071 0.246894 0.198331 0.194953 0.196559 0.197292 0.260754 0.210910 0.215334 0.208892 0.209860 0.216779 0.210102 0.358036 0.00000 4.11661780e-01 -4.63473978e-01 1.25423922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0463 -1.1780 0.3188 1.6076 -114.7090 -119.3874 -119.6120 -0.5499 1.2134 -2.6245 3.1938 -1.4846 -1.7092 -0.5499 1.2134 -2.6245 13.6701 -30.1300 32.3606 -8.7598 9.2431 4.2673 -3.7922 -14.9911 6.3772 5.5710 -9072.5192 -3773.9943 -620.8237 12.8165 -21.7588 -67.2443 92.6065 -17.3162 103.5923 -2107.1193 -1587.2701 -723.8937 28.9439 19.1302 -12.6025 0 -1158.9556339 6.186E-9 1.317E-5 2.3744768,-1.1037357,-1.2707411,-0.4088412,0.9021239,-1.9512406 C01 [X(C16H25Cl1O1)] 0.4116618 -0.463474 0.1254239 @ 0.000006494 -0.000004736 -0.000006411 -0.000064580 0.000008791 -0.000013719 0.000004448 -0.000019671 -0.000018089 0.000003893 0.000016536 0.000005435 -0.000001764 0.000007162 -0.000003786 0.000002665 -0.000004097 -0.000010184 -0.000033512 0.000042620 -0.000017910 -0.000004776 -0.000024728 0.000020601 -0.000007407 -0.000007806 0.000002319 0.000003055 -0.000004223 0.000004863 0.000026319 0.000012791 0.000006992 0.000005337 0.000006948 0.000009826 -0.000008432 -0.000005188 -0.000001948 0.000075069 -0.000046444 0.000034506 -0.000005715 0.000014689 -0.000013376 0.000005392 0.000002708 -0.000010124 -0.000007639 -0.000000064 0.000004692 0.000006136 -0.000008257 0.000002303 0.000001325 0.000007055 -0.000002663 0.000003988 0.000003812 0.000002086 0.000000692 0.000002140 0.000000890 -0.000003222 -0.000003691 -0.000001148 -0.000002838 -0.000002501 -0.000005469 0.000000922 -0.000000640 -0.000004579 0.000000635 -0.000003432 0.000001119 0.000001532 -0.000000774 0.000000734 -0.000000119 0.000007305 0.000002892 -0.000002010 0.000007077 0.000001900 -0.000001058 -0.000000901 0.000001928 -0.000000957 -0.000001411 -0.000003073 -0.000002132 -0.000001554 -0.000006274 -0.000000472 0.000002164 0.000002652 -0.000002950 0.000000109 0.000002264 0.000000572 -0.000003569 0.000004471 -0.000000350 -0.000006615 0.000001394 0.000002571 -0.000003711 -0.000006707 -0.000000608 0.000004829 0.000002590 0.000000449 0.000002454 0.000006697 -0.000001160 0.000007123 0.000005424 -0.000002306 -0.000001945 0.000003665 -0.000003691 -0.000006150 0.000004738 -0.000003284 -0.000004533 0.000000278 0.000009491 0.000010330 -0.000011800 243.6235999999999 AuxInfo=1/0/N:18,17,13,12,10,9,6,4,5,3,11,15,8,7,16,14,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43ClOCCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s4;s6;s7s8;s9;s10;s2s7;s8;s1s14s15;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000232973 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.6235999999999 0 1 AuxInfo=1/0/N:18,17,13,12,10,9,6,4,5,3,11,15,8,7,16,14,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43ClOCCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s4;s6;s7s8;s9;s10;s2s7;s8;s1s14s15;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20991.inp" -scrdir="/scratch/" chk=000232973-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 000232973 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000040 0.080893 0.026309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.5898015038 238 544 238 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:18,17,13,12,10,9,6,4,5,3,11,15,8,7,16,14,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43ClOCCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s4;s6;s7s8;s9;s10;s2s7;s8;s1s14s15;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057595 0.000000 5.327400 2.838910 0.000000 5.904785 3.343846 1.555207 0.000000 5.366129 5.777321 5.123842 5.899016 0.000000 6.029289 6.496262 5.798351 6.206970 1.554691 0.000000 4.121963 2.421728 1.517684 2.557317 3.878203 4.650465 0.000000 4.135873 4.257123 3.883891 4.727006 1.521241 2.558922 2.489181 0.000000 7.272252 4.456957 2.577686 1.544274 7.273350 7.580661 3.930964 6.165815 0.000000 7.412954 8.018203 7.173049 7.590278 2.584392 1.544521 6.095780 3.938104 8.885909 0.000000 4.612654 3.703578 2.565475 3.495354 2.561759 3.410829 1.413638 1.418864 4.848564 4.775839 0.000000 8.143878 5.463068 3.964125 2.578119 8.246582 8.302414 5.135309 7.205270 1.546208 9.570586 5.979543 0.000000 8.312663 8.929645 8.092051 8.247957 3.967992 2.577608 7.098770 5.136498 9.498754 1.546098 5.876486 9.962399 0.000000 2.790138 1.400594 2.544419 3.311701 4.377134 5.144670 1.422668 2.856757 4.690804 6.651336 2.432256 5.769269 7.627405 0.000000 2.818140 3.763019 4.377486 5.165439 2.552280 3.392331 2.859958 1.417324 6.665181 4.769374 2.434110 7.660780 5.861977 2.472245 0.000000 1.843319 2.472979 3.833785 4.565322 3.830791 4.602277 2.441263 2.430382 6.020171 6.061730 2.769693 7.014409 7.061649 1.413021 1.402747 0.000000 9.533745 6.714950 5.153813 3.957509 9.632745 9.724982 6.473374 8.616108 2.576213 10.939884 7.327683 1.544165 11.322961 7.135208 9.113114 8.437558 0.000000 9.715590 10.413745 9.479803 9.677875 5.160773 3.957393 8.515461 6.478325 10.873379 2.576389 7.231857 11.332201 1.544073 9.086815 7.228924 8.490189 12.640537 0.000000 5.335293 2.549653 1.106224 2.171930 5.918516 6.727742 2.159170 4.591181 2.782087 8.120007 3.382340 4.233650 9.100211 2.720104 4.867500 4.091725 5.248126 10.489928 0.000000 6.198353 3.878856 1.107296 2.183825 5.096935 5.816222 2.156202 4.088157 2.810251 7.049908 2.679994 4.243387 8.013679 3.425347 4.867363 4.579000 5.270303 9.307202 1.786051 0.000000 6.205054 4.045813 2.186592 1.108992 5.454040 5.529580 2.795374 4.477757 2.184129 6.844303 3.319064 2.803672 7.374201 3.700682 5.086358 4.742719 4.249359 8.786028 3.087550 2.528332 0.000000 5.318008 2.782477 2.179825 1.107108 6.200521 6.455248 2.775429 4.912718 2.181564 7.916391 3.883646 2.828249 8.519080 3.035254 5.056439 4.246184 4.259516 10.007102 2.517443 3.090876 1.779815 0.000000 6.208159 6.246506 5.134929 6.006487 1.108038 2.177557 4.106885 2.165252 7.243685 2.794987 2.709331 8.286248 4.240212 4.874939 3.412501 4.566756 9.578622 5.258506 5.941761 4.870314 5.555381 6.489010 0.000000 5.367254 6.272450 5.963705 6.834077 1.107802 2.178106 4.625306 2.170080 8.234479 2.805806 3.418779 9.247862 4.244969 4.890470 2.708767 4.086745 10.644129 5.272284 6.650765 5.981278 6.465682 7.059692 1.778030 0.000000 5.503261 6.347332 6.100799 6.399952 2.184625 1.108957 4.846156 2.792096 7.851027 2.183583 3.808515 8.486180 2.810033 5.055218 3.163557 4.320548 9.969226 4.253270 6.980540 6.308226 5.757134 6.459681 3.091054 2.526350 0.000000 6.309894 6.303834 5.279129 5.491078 2.183643 1.108827 4.338688 2.777095 6.789909 2.183642 3.174436 7.411274 2.814895 5.023090 3.770266 4.760930 8.808576 4.251091 6.294356 5.255588 4.695673 5.812035 2.533057 3.090614 1.773897 0.000000 7.931079 5.171439 2.795620 2.183622 7.268572 7.617582 4.218179 6.305989 1.110764 8.811882 4.917231 2.179925 9.463229 5.218297 7.003226 6.521405 2.804874 10.754711 3.090472 2.571192 2.552540 3.098456 7.071080 8.258782 8.037169 6.798792 0.000000 7.259895 4.266180 2.813635 2.178854 7.848584 8.308421 4.217505 6.627717 1.110000 9.662973 5.324368 2.180430 10.367667 4.777925 6.985296 6.174176 2.800724 11.761915 2.560687 3.156251 3.097478 2.521188 7.835032 8.737816 8.544725 7.604048 1.777158 0.000000 8.037647 8.351879 7.168861 7.662036 2.815101 2.181309 6.233588 4.224789 8.848474 1.110479 4.848511 9.592071 2.180600 6.979612 5.276293 6.545084 10.878819 2.799721 8.124185 6.875621 6.914394 8.132660 2.568486 3.138220 3.098952 2.537809 8.636452 9.638133 0.000000 7.420080 8.384765 7.794171 8.339808 2.811912 2.182452 6.596616 4.232618 9.689103 1.110386 5.284559 10.448711 2.180474 7.002364 4.859286 6.230957 11.841954 2.806983 8.666461 7.710101 7.678049 8.610051 3.115298 2.576937 2.543536 3.099711 9.643682 10.398170 1.776249 0.000000 5.710064 4.577950 2.755865 3.613210 2.758543 3.485044 2.159962 2.173123 4.765517 4.646617 1.097557 5.890665 5.726675 3.421370 3.427084 3.867212 7.143312 6.986262 3.681075 2.437606 3.277508 4.263526 2.497052 3.735861 4.142698 3.064284 4.598602 5.357818 4.487917 5.282609 0.000000 7.736200 5.151430 4.255253 2.798648 8.459670 8.476350 5.251498 7.326626 2.177884 9.816528 6.213842 1.109016 10.167114 5.622204 7.588368 6.815549 2.182299 11.593577 4.437368 4.780409 3.109871 2.594435 8.638447 9.412975 8.516896 7.635072 3.093243 2.535299 9.958561 10.653792 6.307703 0.000000 8.374630 5.926311 4.246457 2.807268 7.931648 7.808865 5.256962 7.043592 2.178609 8.988438 5.874674 1.109208 9.252294 6.005790 7.611450 7.137383 2.182238 10.579318 4.763911 4.418402 2.575913 3.163606 7.958509 8.977013 8.016495 6.842307 2.530846 3.093909 9.000464 9.926970 5.682661 1.774630 0.000000 8.511192 8.785457 7.726152 7.719680 4.250806 2.797672 6.895076 5.244475 8.877699 2.177933 5.739699 9.228940 1.109085 7.540909 6.082661 7.160016 10.543416 2.182320 8.782610 7.615969 6.766891 8.037169 4.433418 4.775006 3.120671 2.578206 8.816309 9.809720 2.536856 3.093601 5.479834 9.471813 8.448150 0.000000 7.942307 8.828409 8.319099 8.403666 4.254065 2.806484 7.234749 5.259113 9.726039 2.178321 6.120878 10.127404 1.109125 7.573022 5.734576 6.885110 11.544990 2.182045 9.296012 8.384901 7.556340 8.532084 4.773759 4.430146 2.582408 3.141963 9.813952 10.567744 3.094016 2.530716 6.154341 10.212427 9.439892 1.774346 0.000000 2.944834 4.641781 5.471845 6.222550 2.775390 3.481939 3.954374 2.189492 7.735656 4.667534 3.437011 8.682626 5.728781 3.456173 1.094615 2.170393 10.155059 7.011580 5.937750 5.945372 6.095654 6.057452 3.759170 2.529939 3.050681 4.116833 8.085427 8.058698 5.311211 4.532232 4.345689 8.564982 8.597022 6.128877 5.477058 0.000000 9.551852 6.620839 5.314541 4.278268 10.106822 10.330447 6.686896 8.985757 2.842904 11.607583 7.685930 2.197924 12.084434 7.225471 9.381455 8.579114 1.106421 13.435735 5.174920 5.503568 4.811347 4.470146 10.067789 11.071368 10.550101 9.476959 3.169366 2.614363 11.559482 12.457655 7.587145 2.547593 3.108273 11.360702 12.284022 10.433861 0.000000 10.216503 7.500492 6.095332 4.776550 10.366768 10.325127 7.330855 9.385889 3.539850 11.511440 8.151276 2.204535 11.764943 7.935385 9.855530 9.185866 1.105667 13.068355 6.242052 6.256021 4.933624 4.953562 10.356005 11.393281 10.516686 9.368804 3.820523 3.818123 11.488722 12.447031 7.976220 2.530973 2.530213 10.931661 11.945551 10.866046 1.787238 0.000000 10.079090 7.243582 5.306829 4.283809 9.666248 9.786926 6.690848 8.754898 2.842938 10.911958 7.412369 2.198571 11.321125 7.529429 9.400177 8.838447 1.106575 12.565845 5.458362 5.189324 4.482832 4.825091 9.486789 10.700668 10.148242 8.846964 2.618453 3.161222 10.739857 11.838259 7.072309 3.108779 2.549026 10.517539 11.646208 10.460339 1.785755 1.787426 0.000000 10.231975 10.702175 9.504388 9.755610 5.320046 4.279834 8.645352 6.692566 10.861907 2.845025 7.313081 11.363702 2.198354 9.360830 7.608046 8.874543 12.599732 1.106468 10.522371 9.204204 8.859266 10.199761 5.183720 5.499591 4.816445 4.469669 10.630864 11.762883 2.615251 3.174069 6.913900 11.727096 10.599716 2.547337 3.108437 7.491361 13.408665 13.056854 12.428680 0.000000 10.408755 11.103383 10.187433 10.244330 6.100462 4.775632 9.267801 7.332432 11.405778 3.539582 8.042034 11.732385 2.204000 9.818538 8.033327 9.239219 13.023313 1.105539 11.223123 10.046862 9.298036 10.536314 6.249809 6.259107 4.938609 4.940027 11.314956 12.337134 3.817861 3.821471 7.800481 11.963723 10.915914 2.531347 2.528505 7.812967 13.866681 13.367606 12.968313 1.787157 0.000000 9.759071 10.736114 9.993687 10.307946 5.319394 4.283638 8.918386 6.701498 11.569253 2.842384 7.615503 12.109365 2.198575 9.385064 7.328573 8.650866 13.454327 1.106498 10.955323 9.851903 9.479316 10.596053 5.475683 5.197055 4.483114 4.817971 11.475980 12.405099 3.158087 2.620148 7.460821 12.337058 11.411234 3.108855 2.549792 6.962213 14.204129 13.922584 13.403106 1.785737 1.787020 0.000000 2.441700 0.994306 3.827909 4.266729 6.199715 6.906304 3.253878 4.698560 5.362156 8.423256 4.402568 6.263630 9.317773 1.971629 3.915565 2.517604 7.504912 10.803526 3.504860 4.856614 4.921456 3.579070 6.782450 6.560518 6.622928 6.824742 6.129153 5.120766 8.850976 8.696145 5.364807 5.830234 6.736700 9.251551 9.115626 4.617459 7.362661 8.235090 8.103638 11.169912 11.481756 11.055345 0.000000 C16H25ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:18,17,13,12,10,9,6,4,5,3,11,15,8,7,16,14,1,2/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:43ClOCCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s5;s4;s6;s7s8;s9;s10;s2s7;s8;s1s14s15;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3172744 0.1540343 0.1111428 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= 64713 LenC2= 10845 LenP2D= 33198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.85D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1158.49361641280 -1158.58721309954 -0.093596686737 -1158.90614166298 -0.318928563442 -1158.91920355859 -0.013061895610 -1158.95477588566 -0.035572327068 -1158.95561105854 -0.000835172880 -1158.95569220447 -0.000081145933 -1158.95571419413 -0.000021989665 -1158.95553819413 0.000176000002 -1158.95553826424 -0.000000070111 -1158.95553845163 -0.000000187383 -1158.95553854658 -0.000000094957 -1158.95553855301 -0.000000006430 -1158.95553855320 -0.000000000186 -1158.95553855330 -0.000000000098 -1158.95553855335 -0.000000000048 -1158.95553855 16 1.153853917422e+03 -5.429726835335e+03 1.760327577856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297921. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.15D+02 7.98D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.24D+02 2.32D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.34D-01 5.47D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.76D-05 8.61D-04. 59 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.85D-09 5.39D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.27D-13 4.28D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.99D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.163 -2.052 201.143 3.416 -20.103 138.340 362.302 -6.633 337.956 9.302 -63.902 235.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2925S 2017-12-15T02:20:13.000+01:00 -100.71600 -18.79585 -9.97413 -9.96593 -9.91817 -9.91604 -9.91501 -9.90509 -9.89961 -9.89351 -9.89231 -9.88978 -9.88921 -9.88498 -9.88471 -9.88309 -9.88044 -9.87662 -9.19483 -7.02014 -7.00738 -7.00653 -0.97659 -0.80788 -0.77123 -0.73341 -0.71996 -0.70321 -0.68644 -0.65806 -0.65744 -0.60957 -0.60669 -0.55916 -0.55240 -0.53240 -0.51442 -0.50985 -0.50766 -0.49573 -0.45120 -0.42143 -0.41956 -0.41047 -0.39736 -0.38815 -0.38024 -0.37811 -0.37665 -0.36822 -0.36230 -0.35821 -0.35083 -0.34273 -0.33512 -0.32342 -0.31810 -0.31685 -0.31212 -0.30791 -0.30150 -0.29081 -0.29042 -0.28565 -0.28328 -0.28245 -0.27889 -0.27617 -0.27043 -0.27006 -0.26707 -0.21873 -0.19424 -0.04160 -0.03100 -0.02967 0.04979 0.07964 0.08519 0.08879 0.09175 0.09835 0.09961 0.10659 0.11342 0.12759 0.13470 0.13820 0.14177 0.14670 0.14982 0.15338 0.15673 0.15945 0.16244 0.17451 0.17661 0.17796 0.17875 0.18076 0.18172 0.18410 0.18740 0.19010 0.19497 0.20820 0.21430 0.22065 0.22334 0.23418 0.23568 0.23719 0.24453 0.24653 0.25026 0.26537 0.26995 0.27332 0.27640 0.27971 0.29415 0.29581 0.30030 0.30461 0.30860 0.31489 0.31769 0.32782 0.33002 0.33922 0.34430 0.34882 0.35890 0.37005 0.37455 0.37549 0.38491 0.38824 0.39818 0.40675 0.41510 0.42069 0.42710 0.42990 0.44186 0.44852 0.46376 0.46834 0.48450 0.49354 0.49740 0.50270 0.50608 0.51596 0.53066 0.54322 0.55822 0.57508 0.57765 0.59733 0.60350 0.61802 0.63992 0.65428 0.67370 0.68865 0.69376 0.71762 0.74872 0.77205 0.80944 0.81509 0.83357 0.85415 0.86228 0.86500 0.89139 0.91627 0.92777 0.96042 0.96128 0.97595 0.98967 1.00173 1.00464 1.01141 1.01429 1.02100 1.03754 1.05683 1.07066 1.07910 1.08209 1.08342 1.08692 1.09817 1.11717 1.13428 1.13981 1.14221 1.14970 1.15850 1.18409 1.18573 1.19360 1.22982 1.23325 1.24378 1.27635 1.32875 1.35805 1.39292 1.39402 1.49597 1.50983 1.74242 5.86562 5.90397 5.91257 8.82536 22.32544 22.50228 22.52228 22.55258 22.57855 22.60239 22.60793 22.64765 22.65333 22.67360 22.67899 22.68093 22.68751 22.69138 22.71302 22.79801 41.52486 217.72982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.083388 -0.417331 -0.543658 -0.382043 -0.585629 -0.375041 0.426418 0.546039 -0.337680 -0.334831 -0.620767 -0.360498 -0.358636 0.212230 -0.453963 -0.299584 -0.695564 -0.694356 0.226819 0.202684 0.197568 0.228270 0.206783 0.206885 0.206631 0.206766 0.183747 0.192107 0.187352 0.188078 0.246852 0.198302 0.194924 0.196581 0.197301 0.260758 0.210892 0.215329 0.208871 0.209854 0.216786 0.210102 0.358039 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 Cl O C C C C C C C C C C C C C C C C -0.083388 -0.059292 -0.114155 0.043796 -0.171961 0.038356 0.426418 0.546039 0.038174 0.040600 -0.373915 0.032728 0.035245 0.212230 -0.193205 -0.299584 -0.060472 -0.057615 0.00000 4.17439782e-01 -4.67651954e-01 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362.9806 385.3208 418.8001 432.1562 443.8644 496.8787 527.1511 533.4267 617.5026 637.5852 723.8789 726.2259 732.2187 747.0032 754.0282 765.3477 814.2172 835.2472 841.5473 865.8437 887.7735 893.9398 910.9945 951.1716 953.6294 967.1203 999.2378 1000.8740 1044.1864 1046.5754 1065.6547 1076.4156 1076.8157 1091.9711 1108.7526 1110.4567 1114.8584 1185.8323 1196.8924 1197.7872 1220.1490 1237.0699 1239.8909 1249.0769 1255.3443 1260.4433 1283.4540 1285.3909 1287.6414 1289.7747 1297.7768 1300.6163 1314.4474 1334.7167 1336.5688 1349.0244 1350.5240 1385.8768 1388.8383 1389.2276 1420.6854 1457.4685 1463.0921 1463.7096 1465.2837 1469.3723 1473.2873 1475.9758 1477.0656 1478.2352 1479.9126 1482.4621 1486.5259 1488.3090 1580.2943 1616.5578 2951.3321 2952.0178 2965.1760 2965.9977 2970.0943 2971.0182 2972.1150 2974.6398 2979.0630 2986.8749 2991.3362 2993.6797 3011.6818 3018.5414 3026.6619 3034.1562 3047.3936 3058.0051 3068.1290 3068.7940 3070.3633 3071.5098 3118.2456 3153.6771 3497.3031 1.7495 2.9121 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