Gaussian 09 GINC-KIMIK2072 CBGUSER 000282227 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30972.inp" -scrdir="/scratch/" chk=000282227.chk nprocshared=4 mem=3GB #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 000282227 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 16 16 16 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 13 13 14 14 15 15 15 16 16 17 4 15 9 12 10 5 6 18 7 19 20 8 21 22 9 23 24 9 10 11 12 13 14 16 25 17 26 27 28 29 17 30 31 1.4478 1.4385 1.3923 1.3914 1.2151 1.5395 1.539 1.1099 1.5314 1.11 1.1068 1.4971 1.1107 1.1135 1.4947 1.112 1.113 1.3509 1.4787 1.4842 1.4008 1.409 1.406 1.3907 1.095 1.3906 1.0873 1.0935 1.0975 1.0939 1.4079 1.0887 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 9 2 2 7 3 3 8 10 10 12 2 2 11 11 11 16 12 12 17 1 1 1 27 27 28 13 13 17 14 14 16 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 12 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 10 10 7 8 8 8 11 11 12 13 13 11 14 14 16 25 25 17 26 26 27 28 29 28 29 29 17 30 30 16 31 31 114.7333 117.6408 102.3002 109.6017 109.5154 112.1037 111.5872 111.3405 111.0243 108.9255 109.7836 110.7745 110.769 105.4004 112.1286 110.8544 109.4454 109.7824 109.4583 104.9156 110.7148 110.4744 110.7328 110.409 109.1328 105.238 120.7213 117.5646 121.7075 108.9074 123.9369 127.1424 123.713 122.7508 113.5347 120.7129 121.4158 117.8713 122.4531 114.6206 122.9262 120.2907 118.4076 121.3017 117.6765 120.1373 122.1861 110.8069 102.4959 110.6119 110.7423 111.3249 110.5416 120.3973 120.0898 119.5129 120.838 119.6826 119.4794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 4 4 4 12 12 9 9 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 5 5 23 23 24 24 6 6 10 10 6 6 9 9 3 3 8 8 10 10 13 13 10 10 12 12 2 2 11 11 11 11 25 25 12 12 26 26 13 13 30 30 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 15 15 15 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 27 28 29 7 8 11 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 10 9 10 9 10 2 8 2 8 2 8 2 7 2 7 3 11 3 11 12 13 12 13 2 14 2 14 16 25 16 25 17 26 17 26 17 30 17 30 16 31 16 31 14 31 14 31 164.244 -76.6475 45.7681 -58.8862 -177.0688 65.0699 -179.2139 -0.4575 0.7837 -179.3204 176.7928 54.5514 -60.3893 59.4604 -62.781 -177.7217 -66.2085 171.5501 56.6094 -158.3488 78.5661 -36.6856 -45.4746 -168.5597 76.1886 80.329 -42.756 -158.0078 -42.5013 -165.1277 78.6849 78.6592 -43.9671 -160.1546 -164.7485 72.6251 -43.5623 17.6542 -163.2667 141.3416 -39.5793 -104.0016 75.0775 -165.4532 15.8412 -42.7887 138.5056 72.4196 -106.2861 178.4223 -3.0537 -0.6181 177.9059 2.6346 -177.802 -178.2959 1.2674 178.6288 -1.3177 -0.9392 179.1142 -0.0451 -179.9324 179.9034 0.0161 179.9526 -0.041 0.0045 -179.989 -179.9252 0.1195 -0.0298 -179.9851 -0.0105 179.9777 179.9829 -0.0289 0.0232 -179.9691 179.9775 -0.0148 -0.0039 179.9884 -179.9921 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7664 LenP2D= 25605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.00547 0.00740 0.01099 0.01157 0.01230 0.01377 0.01675 0.01747 0.01875 0.01990 0.02049 0.02058 0.02097 0.02107 0.02125 0.02153 0.02839 0.03234 0.04155 0.04217 0.04640 0.04810 0.05226 0.05748 0.05970 0.06739 0.07899 0.08229 0.09382 0.09395 0.09862 0.10067 0.10539 0.11664 0.14287 0.15803 0.15973 0.16000 0.16008 0.16011 0.16109 0.16522 0.18876 0.19763 0.22002 0.22636 0.23315 0.24258 0.24582 0.25004 0.25026 0.25277 0.27384 0.27459 0.28028 0.29752 0.31583 0.32095 0.32275 0.32285 0.32402 0.32551 0.32587 0.32628 0.32911 0.33091 0.33824 0.34005 0.34250 0.34385 0.34632 0.34689 0.34982 0.35166 0.38230 0.39817 0.41349 0.42009 0.44079 0.44759 0.45662 0.46164 0.46570 0.47339 0.50670 0.75035 RFO step: Lambda=-1.12954245D-07. 1 2 3 0.00099484 0.00000120 0.00000000 0.00000122 0.00000051 0.00000051 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 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 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 2.77687 2.76606 2.65057 2.66193 2.41527 2.90515 2.91888 2.10984 2.92106 2.09012 2.08564 2.86818 2.08851 2.09508 2.84913 2.09001 2.09604 2.60534 2.78669 2.80924 2.68074 2.68468 2.66745 2.65394 2.06916 2.65878 2.06698 2.10005 2.08160 2.09447 2.68907 2.06886 2.06972 1.98698 2.07640 1.84603 1.96143 1.90543 1.93222 1.91148 1.90613 1.93428 1.89053 1.90978 1.92651 1.92653 1.87487 1.95996 1.95907 1.89595 1.88331 1.91324 1.84883 1.94343 1.93535 1.93114 1.90444 1.89624 1.85047 2.10838 2.06429 2.11051 1.94860 2.14790 2.18662 2.13397 2.13566 2.01355 2.10123 2.11973 2.06222 2.11676 2.03440 2.13202 2.10438 2.04830 2.13050 2.06897 2.08520 2.12901 1.94304 1.84778 1.95728 1.90900 1.90077 1.90480 2.09485 2.09774 2.09060 2.10393 2.08580 2.09345 3.01007 -1.16287 0.95476 -0.93888 -3.01181 1.19575 -3.13452 -0.00418 -0.00040 -3.14029 -3.06689 1.10048 -0.93840 1.08719 -1.02863 -3.06750 -1.01563 -3.13145 1.11286 -2.89041 1.26719 -0.77130 -0.83045 -2.95604 1.28865 1.27555 -0.85004 -2.88853 -0.76723 -2.89136 1.34356 1.32724 -0.79689 -2.84515 -2.88589 1.27316 -0.77510 0.30171 -2.83746 2.46993 -0.66923 -1.80747 1.33656 -2.90992 0.24322 -0.76793 2.38521 1.24216 -1.88789 -3.13541 -0.00663 0.00369 3.13247 0.00404 3.14031 -3.13512 0.00115 3.13081 -0.00717 -0.00545 3.13976 0.00522 -3.13817 -3.13987 -0.00007 3.13832 -0.00271 0.00026 -3.14076 3.13994 -0.00133 0.00006 -3.14121 -0.00043 3.14141 3.14057 -0.00078 -0.00022 3.14152 3.14103 -0.00041 0.00041 -3.14133 -3.14143 0.00002 -0.00008 0.00001 0.00005 0.00001 -0.00016 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00022 -0.00002 0.00000 0.00000 -0.00025 0.00009 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00023 0.00020 0.00000 0.00004 0.00007 0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00018 0.00009 -0.00011 0.00004 0.00003 0.00007 0.00002 -0.00006 0.00016 -0.00010 -0.00010 0.00008 0.00008 -0.00014 0.00006 -0.00006 0.00004 0.00007 -0.00002 -0.00009 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00008 0.00002 -0.00008 0.00006 0.00000 -0.00004 0.00004 0.00007 0.00005 -0.00012 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00008 -0.00008 -0.00005 0.00003 0.00002 0.00007 -0.00009 -0.00005 -0.00004 0.00008 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00069 0.00073 0.00071 0.00089 0.00095 0.00101 0.00010 -0.00003 0.00008 0.00004 -0.00043 -0.00056 -0.00028 -0.00045 -0.00059 -0.00031 -0.00044 -0.00058 -0.00030 0.00021 0.00012 0.00024 0.00014 0.00005 0.00017 0.00018 0.00009 0.00021 0.00040 0.00033 0.00043 0.00044 0.00037 0.00047 0.00036 0.00029 0.00039 0.00022 0.00017 0.00023 0.00018 0.00015 0.00010 -0.00022 -0.00008 -0.00016 -0.00002 -0.00025 -0.00011 -0.00009 -0.00025 -0.00004 -0.00020 0.00024 0.00012 0.00019 0.00007 -0.00014 -0.00017 -0.00003 -0.00006 -0.00005 -0.00001 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-0.00004 0.00014 -0.00017 0.00019 -0.00014 -0.00012 0.00011 0.00000 -0.00005 -0.00002 -0.00009 0.00003 0.00011 -0.00003 0.00000 0.00020 -0.00010 0.00006 -0.00004 -0.00009 -0.00003 0.00000 -0.00010 0.00009 0.00005 -0.00002 -0.00004 0.00008 0.00011 -0.00018 0.00010 -0.00011 0.00001 0.00002 0.00004 -0.00005 0.00004 0.00007 -0.00011 0.00007 -0.00010 0.00002 0.00009 0.00003 -0.00003 -0.00007 -0.00007 0.00005 -0.00003 0.00004 -0.00001 -0.00004 0.00007 -0.00003 0.00095 0.00094 0.00077 0.00200 0.00202 0.00196 0.00018 -0.00007 0.00013 0.00015 -0.00033 -0.00049 -0.00028 -0.00038 -0.00054 -0.00033 -0.00024 -0.00040 -0.00019 -0.00036 -0.00043 -0.00039 -0.00033 -0.00039 -0.00036 -0.00029 -0.00035 -0.00032 0.00074 0.00073 0.00080 0.00076 0.00075 0.00082 0.00076 0.00075 0.00082 0.00066 0.00082 0.00061 0.00077 0.00066 0.00081 -0.00079 -0.00053 -0.00082 -0.00056 -0.00093 -0.00068 0.00009 -0.00019 -0.00007 -0.00035 0.00009 -0.00002 0.00024 0.00014 -0.00018 -0.00024 -0.00007 -0.00013 -0.00006 -0.00008 0.00000 -0.00003 0.00006 0.00009 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 2.77653 2.76609 2.65066 2.66194 2.41494 2.90527 2.91889 2.10991 2.92094 2.09011 2.08566 2.86820 2.08852 2.09511 2.84918 2.09001 2.09603 2.60532 2.78690 2.80943 2.68069 2.68470 2.66750 2.65400 2.06915 2.65879 2.06699 2.10011 2.08159 2.09451 2.68907 2.06887 2.06973 1.98682 2.07639 1.84605 1.96148 1.90544 1.93218 1.91161 1.90597 1.93447 1.89039 1.90966 1.92662 1.92653 1.87482 1.95994 1.95898 1.89598 1.88343 1.91321 1.84883 1.94364 1.93525 1.93120 1.90440 1.89614 1.85044 2.10839 2.06419 2.11060 1.94865 2.14789 2.18658 2.13405 2.13576 2.01336 2.10133 2.11962 2.06223 2.11678 2.03444 2.13197 2.10442 2.04837 2.13040 2.06904 2.08510 2.12904 1.94313 1.84782 1.95725 1.90893 1.90070 1.90485 2.09481 2.09779 2.09058 2.10390 2.08587 2.09342 3.01102 -1.16193 0.95553 -0.93688 -3.00979 1.19770 -3.13434 -0.00424 -0.00026 -3.14014 -3.06722 1.09998 -0.93868 1.08681 -1.02917 -3.06784 -1.01587 -3.13185 1.11267 -2.89077 1.26676 -0.77170 -0.83078 -2.95643 1.28830 1.27526 -0.85039 -2.88885 -0.76649 -2.89063 1.34436 1.32800 -0.79614 -2.84433 -2.88513 1.27391 -0.77428 0.30237 -2.83664 2.47055 -0.66846 -1.80681 1.33737 -2.91071 0.24269 -0.76875 2.38465 1.24123 -1.88856 -3.13532 -0.00682 0.00362 3.13212 0.00413 3.14029 -3.13487 0.00128 3.13063 -0.00740 -0.00552 3.13963 0.00516 -3.13825 -3.13988 -0.00010 3.13837 -0.00262 0.00026 -3.14073 3.13995 -0.00133 0.00009 -3.14119 -0.00041 3.14143 3.14055 -0.00080 -0.00023 3.14150 3.14104 -0.00041 0.00040 -3.14134 -3.14144 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000019 0.006577 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 13 13 14 14 15 15 15 16 16 17 4 15 9 12 10 5 6 18 7 19 20 8 21 22 9 23 24 9 10 11 12 13 14 16 25 17 26 27 28 29 17 30 31 1.4695 1.4637 1.4026 1.4086 1.2781 1.5373 1.5446 1.1165 1.5458 1.106 1.1037 1.5178 1.1052 1.1087 1.5077 1.106 1.1092 1.3787 1.4747 1.4866 1.4186 1.4207 1.4116 1.4044 1.095 1.407 1.0938 1.1113 1.1015 1.1083 1.423 1.0948 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 9 2 2 7 3 3 8 10 10 12 2 2 11 11 11 16 12 12 17 1 1 1 27 27 28 13 13 17 14 14 16 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 12 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 10 10 7 8 8 8 11 11 12 13 13 11 14 14 16 25 25 17 26 26 27 28 29 28 29 29 17 30 30 16 31 31 113.8455 118.9689 105.7698 112.3816 109.1731 110.7081 109.5195 109.2134 110.826 108.3194 109.4226 110.3809 110.382 107.4223 112.2974 112.2467 108.6299 107.906 109.6206 105.9302 111.3506 110.8875 110.646 109.1165 108.6463 106.0242 120.8014 118.2751 120.9233 111.6464 123.0657 125.2844 122.2675 122.364 115.3678 120.3916 121.4516 118.1565 121.2816 116.5625 122.1558 120.572 117.3591 122.0689 118.5432 119.4734 121.9834 111.3278 105.8702 112.144 109.3777 108.9059 109.1371 120.0259 120.1918 119.7823 120.5466 119.5075 119.9459 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 4 4 4 12 12 9 9 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 5 5 23 23 24 24 6 6 10 10 6 6 9 9 3 3 8 8 10 10 13 13 10 10 12 12 2 2 11 11 11 11 25 25 12 12 26 26 13 13 30 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 15 15 15 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 5 6 18 27 28 29 7 8 11 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 10 9 10 9 10 2 8 2 8 2 8 2 7 2 7 3 11 3 11 12 13 12 13 2 14 2 14 16 25 16 25 17 26 17 26 17 30 17 30 16 31 16 31 14 31 14 172.4644 -66.6275 54.7037 -53.7937 -172.5642 68.5113 -179.5947 -0.2392 -0.0228 -179.9255 -175.7198 63.0526 -53.7663 62.2916 -58.936 -175.7549 -58.1914 -179.419 63.7621 -165.608 72.6047 -44.1925 -47.5812 -169.3686 73.8343 73.0839 -48.7035 -165.5006 -43.959 -165.6628 76.9806 76.0452 -45.6587 -163.0153 -165.3494 72.9468 -44.4098 17.2865 -162.5743 141.5167 -38.3441 -103.5602 76.579 -166.7261 13.9356 -43.9991 136.6626 71.1703 -108.168 -179.6457 -0.3796 0.2114 179.4775 0.2317 179.9263 -179.6289 0.0657 179.3822 -0.4106 -0.3121 179.8951 0.299 -179.8037 -179.9015 -0.0043 179.8122 -0.1552 0.015 -179.9524 179.9051 -0.0762 0.0033 -179.978 -0.0247 179.9895 179.9411 -0.0446 -0.0128 179.9956 179.968 -0.0236 0.0237 -179.9848 -179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519365 0.000000 5.235540 4.122134 0.000000 1.447755 4.184178 4.344290 0.000000 2.327132 3.691443 5.135679 1.539463 0.000000 2.441174 3.785804 2.863912 1.538964 2.553689 0.000000 3.718693 2.349728 4.921717 2.531129 1.531371 3.020428 0.000000 3.741660 2.421489 2.378541 2.519007 2.894403 1.497079 2.548990 0.000000 4.137168 1.392305 3.586380 2.807424 2.489653 2.476405 1.494669 1.350916 0.000000 4.977549 2.907243 1.215070 3.866962 4.367722 2.544922 3.896437 1.478707 2.472117 0.000000 6.211055 2.447443 2.372854 4.981363 5.150233 3.855177 4.269835 2.478323 2.789531 1.484190 0.000000 6.391051 1.391407 3.621816 5.069015 4.853758 4.290854 3.655895 2.794259 2.381601 2.507726 1.400784 0.000000 7.475237 3.705265 2.881727 6.297100 6.546126 5.059564 5.671062 3.799290 4.196735 2.523515 1.408988 2.406821 0.000000 7.731692 2.354301 4.833579 6.396865 6.031670 5.691555 4.693916 4.196174 3.631548 3.817951 2.465754 1.405962 2.824447 0.000000 1.438491 6.551681 5.525690 2.430624 3.661276 3.085101 4.927427 4.526492 5.166475 5.538627 6.899682 7.278872 8.053326 8.657169 0.000000 8.638037 4.154916 4.269227 7.396541 7.455687 6.272977 6.385914 4.903144 5.001711 3.795568 2.428181 2.765552 1.390722 2.433741 9.303651 0.000000 8.746735 3.627214 5.070075 7.435916 7.232935 6.534232 5.974305 5.058572 4.772717 4.297820 2.813803 2.393018 2.428557 1.390552 9.567145 1.407932 0.000000 2.097928 4.440477 4.671557 1.109854 2.204303 2.200756 2.855537 2.965497 3.172276 4.210057 5.258129 5.315196 6.543952 6.596873 2.598601 7.611066 7.630686 0.000000 2.501086 4.039014 5.288230 2.170390 1.110026 2.812356 2.187032 3.203541 2.912395 4.577331 5.366171 5.119869 6.717810 6.278667 3.929221 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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 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 O 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 H 1S|2S|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 1.13234 0.85940 0.94148 0.90705 1.05949 1.16221 1.21180 0.26127 0.32264 0.41092 1.13229 0.85932 0.94679 0.90957 1.00057 1.20082 1.25218 0.14075 0.36224 0.44963 1.13242 0.85926 0.96974 0.83970 1.33413 1.08490 0.99434 0.43817 0.19433 0.35062 1.17445 0.81405 0.74144 0.55648 0.75350 0.88435 0.90882 0.01924 0.01346 0.15383 1.17426 0.81419 0.72263 0.63712 0.87785 0.87669 0.91690 0.12735 0.11796 0.20306 1.17420 0.81412 0.72165 0.65296 0.85910 0.91183 0.92987 0.11026 0.16103 0.22997 1.17420 0.81419 0.72157 0.64477 0.87582 0.89531 0.92857 0.08013 0.16666 0.21797 1.17426 0.81379 0.74309 0.43318 0.91614 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2.5589 -1.2103 2.8848 -84.7895 -101.1850 -100.2215 3.5292 5.4481 0.4766 10.6092 -5.7864 -4.8228 3.5292 5.4481 0.4766 87.2756 38.9976 3.0999 4.8221 -21.7981 -23.5332 -6.5324 3.0675 0.5792 -2.2276 -4572.8582 -1183.2678 -153.5747 105.6452 76.7303 -38.8849 -0.2200 -17.6183 -5.0510 -912.5773 -907.6461 -217.2157 -1.6864 -7.0421 -15.0542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647417 0.000000 5.306613 4.181215 0.000000 1.469454 4.233780 4.376793 0.000000 2.398041 3.758041 5.152875 1.537338 0.000000 2.504716 3.831355 2.887345 1.544605 2.535459 0.000000 3.787278 2.408453 4.974085 2.538211 1.545759 3.027673 0.000000 3.833671 2.445051 2.412591 2.543306 2.900503 1.517773 2.564237 0.000000 4.251631 1.402623 3.651593 2.847420 2.521801 2.519413 1.507694 1.378688 0.000000 5.065420 2.903155 1.278107 3.888940 4.368858 2.568796 3.908082 1.474651 2.482929 0.000000 6.325824 2.464105 2.424386 5.025142 5.195381 3.897928 4.323586 2.502585 2.824605 1.486588 0.000000 6.534743 1.408633 3.694281 5.134190 4.931053 4.355827 3.729828 2.838136 2.421875 2.521131 1.418587 0.000000 7.586067 3.740131 2.915046 6.341475 6.598309 5.100621 5.739373 3.827734 4.244125 2.536175 1.420670 2.435714 0.000000 7.892378 2.398961 4.898033 6.476616 6.140190 5.764503 4.800132 4.247436 3.686802 3.830774 2.477162 1.411553 2.840821 0.000000 1.463734 6.586226 5.435199 2.457824 3.748849 3.055186 4.979066 4.510884 5.203849 5.490139 6.867865 7.297003 7.996260 8.685268 0.000000 8.778962 4.212584 4.317685 7.466372 7.545079 6.337508 6.487916 4.954334 5.070324 3.822192 2.453619 2.804692 1.404403 2.457550 9.274350 0.000000 8.910413 3.686991 5.135612 7.521321 7.345866 6.613471 6.090704 5.119543 4.843677 4.325469 2.839052 2.422797 2.448933 1.406966 9.577019 1.422993 0.000000 2.117418 4.348119 4.659691 1.116481 2.181041 2.183432 2.764664 2.900269 3.086248 4.148680 5.185267 5.239484 6.475710 6.525997 2.677221 7.551511 7.570233 0.000000 2.640970 4.086673 5.232063 2.157693 1.106044 2.744989 2.191696 3.156428 2.914500 4.520311 5.366539 5.169872 6.723612 6.369822 4.050664 7.684306 7.528955 3.085169 0.000000 2.578797 4.583910 6.200492 2.170237 1.103672 3.489331 2.189930 3.953768 3.463951 5.428266 6.218238 5.849397 7.631025 6.981700 3.931583 8.532430 8.246361 2.531561 1.781128 0.000000 2.902553 4.516189 2.579412 2.213560 3.505564 1.105194 3.961376 2.134610 3.321131 2.680297 4.112205 4.816624 5.132797 6.212408 2.899203 6.449126 6.905603 2.483025 3.801673 4.351817 0.000000 2.635560 4.385142 3.096438 2.170035 2.880214 1.108669 3.587206 2.159365 3.132447 2.974638 4.311507 4.845885 5.425489 6.233318 3.238741 6.684564 7.025775 3.081486 2.648162 3.831527 1.767258 0.000000 4.587242 2.555541 5.690149 3.491826 2.198098 3.926940 1.105988 3.343403 2.142085 4.559319 4.743218 3.923844 6.113849 4.780851 5.889602 6.700463 6.130668 3.826233 2.460081 2.629486 4.930774 4.287570 0.000000 4.186504 2.753690 5.521635 2.938944 2.197432 3.641300 1.109179 3.190199 2.138405 4.452136 4.763484 4.067623 6.143388 5.010500 5.247398 6.807811 6.322832 2.733591 3.098801 2.449817 4.396996 4.396755 1.769394 0.000000 7.711276 4.613941 2.577216 6.586967 7.045289 5.211910 6.379892 4.168217 4.873535 2.715691 2.155690 3.415797 1.094953 3.935312 7.951492 2.191843 3.455914 6.747427 7.130131 8.103913 5.055420 5.451483 6.851200 6.822946 0.000000 8.244860 2.597915 5.839963 6.823069 6.277150 6.325514 4.822390 4.840513 3.997858 4.690694 3.457159 2.169838 3.934343 1.093801 9.148797 3.460952 2.192311 6.840042 6.537134 6.999229 6.878861 6.817018 4.615448 4.925786 5.028556 0.000000 2.135588 6.641409 5.637425 2.701045 4.057493 3.407992 5.091785 4.701135 5.322155 5.650811 6.958550 7.347315 8.072968 8.697337 1.111299 9.312717 9.587491 2.437683 4.612194 4.153640 3.091353 3.894932 6.087694 5.131430 8.053534 9.139130 0.000000 2.058575 7.567045 6.427267 3.364248 4.443526 4.051381 5.808386 5.529356 6.171325 6.524328 7.913757 8.327000 9.041011 9.714891 1.101537 10.327974 10.627428 3.631064 4.623399 4.440064 3.945265 4.056985 6.637117 6.084917 8.972508 10.150124 1.805739 0.000000 2.143353 6.596002 4.749856 2.824509 4.216878 2.820493 5.324518 4.300931 5.246166 5.032132 6.484463 7.113053 7.489013 8.520182 1.108344 8.827431 9.281368 3.157448 4.385113 4.638095 2.399201 2.851764 6.247606 5.707158 7.313392 9.100843 1.805987 1.800637 0.000000 9.738305 5.307176 4.992643 8.458540 8.600349 7.264281 7.574834 5.940863 6.143523 4.705816 3.446137 3.899458 2.171948 3.444725 10.157517 1.094792 2.184283 8.537843 8.716428 9.600509 7.288177 7.569745 7.789822 7.890280 2.536390 4.364185 10.191927 11.208099 9.642104 0.000000 9.946187 4.563887 6.211314 8.543387 8.289410 7.685910 6.967348 6.182818 5.811010 5.420714 3.934291 3.417463 3.439354 2.167279 10.641307 2.186425 1.095247 8.566378 8.472873 9.147547 7.992250 8.096559 6.910790 7.141378 4.364153 2.525903 10.631684 11.691326 10.367033 2.513510 0.000000 1.1599817 0.2626338 0.2176756 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7655 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -766.263787407645 -766.201159086256 0.062628321389 -766.443425612531 -0.242266526275 -766.434573565992 0.008852046540 -766.536548966366 -0.101975400375 -766.558073711758 -0.021524745392 -766.559394068228 -0.001320356470 -766.559715081134 -0.000321012906 -766.559740493684 -0.000025412550 -766.559864952663 -0.000124458980 -766.559863089796 0.000001862868 -766.559865550718 -0.000002460922 -766.559865567244 -0.000000016526 -766.559865627309 -0.000000060066 -766.559865634743 -0.000000007434 -766.559865634897 -0.000000000154 -766.559865634913 -0.000000000016 -766.559865634919 -0.000000000006 -766.559865635 18 7.636268856901e+02 -4.130829930177e+03 1.429428230929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18653379e-01 1.00676797e+00 -4.76179711e-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 8 8 8 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 -0.008132546 0.008400614 0.006444193 -0.000426930 -0.000119223 -0.000224135 -0.012661639 -0.083726767 0.002163600 -0.002478843 0.004947003 0.014216906 -0.001874020 0.003778239 -0.000922966 -0.005582933 -0.006293739 -0.003254270 -0.006179083 0.008736376 -0.000014749 0.000597884 -0.021629991 0.000900637 0.002705288 0.027395071 -0.001794935 0.011396121 0.079688902 -0.001888360 -0.002602894 -0.004953214 0.000238538 0.006404794 0.013351158 -0.000868603 -0.000643767 -0.010264874 0.000367608 -0.001866363 0.000379487 0.000055991 -0.006130018 0.001304799 0.011161021 0.008170943 -0.006557865 0.000223990 0.012401467 0.005593387 -0.000299288 0.003639743 0.001732726 -0.002823127 0.001608750 -0.003475303 -0.002821693 0.000816135 -0.002228397 -0.001575242 0.002605895 0.002254515 0.001107708 -0.001346037 0.003023714 -0.002672184 0.001355117 -0.004101662 -0.001901942 0.000796912 -0.001795561 0.001544403 -0.001447594 0.000135618 -0.000025518 -0.000958372 0.003964952 -0.000181571 -0.002511319 -0.001315921 -0.011080864 -0.004939373 -0.006629966 -0.003528085 0.001283564 -0.010606286 -0.002542795 0.003572449 -0.002405323 0.000075053 0.002426669 0.001417531 -0.000079322 0.083726767 0.013451090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.572291735663 -766.572308111048 -0.000016375384 -766.572301444298 0.000006666749 -766.572308865686 -0.000007421388 -766.572309155477 -0.000000289790 -766.572309164954 -0.000000009477 -766.572309166906 -0.000000001952 -766.572309166990 -0.000000000084 -766.572309167006 -0.000000000015 -766.572309167 9 7.628449525528e+02 -4.106117229042e+03 1.417515555557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840516 -18.760033 -18.735974 -9.991719 -9.989324 -9.980242 -9.953913 -9.933543 -9.929642 -9.928452 -9.925903 -9.925302 -9.922876 -9.920499 -9.919935 -9.904581 -9.902262 -1.024355 -0.929796 -0.928765 -0.799920 -0.777501 -0.721370 -0.709693 -0.694521 -0.676357 -0.624714 -0.603413 -0.583769 -0.564227 -0.549935 -0.521553 -0.508900 -0.473061 -0.451776 -0.442408 -0.426206 -0.423842 -0.419410 -0.402477 -0.400411 -0.391510 -0.384194 -0.373291 -0.367946 -0.353915 -0.353245 -0.349606 -0.342804 -0.338652 -0.326130 -0.315150 -0.312334 -0.300461 -0.294604 -0.259537 -0.244228 -0.240917 -0.211823 -0.204422 -0.195936 -0.092098 -0.055247 -0.040958 0.030632 0.043339 0.058087 0.079045 0.091179 0.106279 0.110428 0.114205 0.118662 0.126273 0.127737 0.129368 0.139839 0.150166 0.152163 0.155064 0.160991 0.168500 0.176940 0.181420 0.187722 0.199599 0.201499 0.205537 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41.571495 29.114789 29.117889 29.117580 15.955291 15.954250 15.954545 15.960072 15.958619 15.951830 15.955999 15.954181 15.952562 15.956231 15.955243 15.954761 15.956759 15.955382 2.554506 2.494365 2.556500 1.557032 1.589742 1.625497 1.680719 1.596808 1.671065 1.568480 1.584436 1.732136 1.555523 1.632411 1.391526 1.564533 1.281805 1.457401 1.463364 1.365640 1.298572 1.274421 1.212683 1.264628 1.314289 1.210686 1.246261 1.500293 1.864533 1.555999 1.516602 1.520133 1.469487 1.602774 1.313165 1.565492 1.319735 1.743699 2.035259 1.263133 1.321666 1.781846 2.227690 2.349959 1.828620 1.511216 1.655258 1.781664 2.148145 1.987685 1.271179 1.381426 1.303414 1.741577 1.515498 1.507995 1.175164 1.184750 1.280398 1.376723 1.412066 1.472844 1.415425 1.304797 1.521512 1.418328 1.820363 1.416091 1.462490 1.605157 1.515467 1.434801 1.126774 1.438298 1.454644 1.684737 1.385852 1.412213 2.085009 1.685245 1.282105 1.529566 1.345541 1.691827 1.547239 1.877173 1.968248 1.480679 1.983313 1.864141 1.701064 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84052 -18.76003 -18.73597 -9.99172 -9.98932 -9.98024 -9.95391 -9.93354 -9.92964 -9.92845 -9.92590 -9.92530 -9.92288 -9.92050 -9.91993 -9.90458 -9.90226 -1.02435 -0.92980 -0.92877 -0.79992 -0.77750 -0.72137 -0.70969 -0.69452 -0.67636 -0.62471 -0.60341 -0.58377 -0.56423 -0.54993 -0.52155 -0.50890 -0.47306 -0.45178 -0.44241 -0.42621 -0.42384 -0.41941 -0.40248 -0.40041 -0.39151 -0.38419 -0.37329 -0.36795 -0.35391 -0.35325 -0.34961 -0.34280 -0.33865 -0.32613 -0.31515 -0.31233 -0.30046 -0.29460 -0.25954 -0.24423 -0.24092 -0.21182 -0.20442 -0.19594 -0.09210 -0.05525 -0.04096 0.03063 0.04334 0.05809 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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 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 O 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 H 1S|2S|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 1.13239 0.85936 0.94398 0.92031 1.04646 1.11594 1.24681 0.28547 0.30202 0.42322 1.13231 0.85933 0.94612 0.91181 0.99140 1.20228 1.24906 0.15169 0.36907 0.45075 1.13253 0.85917 0.97326 0.86677 1.32925 1.04355 0.99270 0.45631 0.22385 0.36815 1.17446 0.81406 0.73970 0.55445 0.73688 0.88067 0.91826 0.01582 0.00682 0.15531 1.17426 0.81421 0.72312 0.63895 0.87445 0.87935 0.91724 0.12855 0.11666 0.19042 1.17421 0.81412 0.72216 0.65464 0.84792 0.91448 0.93178 0.10586 0.16245 0.22628 1.17422 0.81419 0.72249 0.65005 0.86502 0.89501 0.93167 0.07816 0.16554 0.21360 1.17431 0.81382 0.74314 0.45526 0.90890 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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 O O O 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 -0.275957 -0.263825 -0.245525 0.003555 -0.457215 -0.553911 -0.509952 0.088165 0.165162 0.046059 0.194137 0.162592 -0.357731 -0.354596 -0.515843 -0.249098 -0.209472 0.193756 0.232524 0.235761 0.259200 0.251690 0.249686 0.244467 0.281163 0.262024 0.198009 0.233092 0.219765 0.236006 0.236313 0.00000 4.04334206e-01 1.08433402e+00 -5.00382901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0277 2.7561 -1.2718 3.2047 -85.9186 -101.0765 -100.5632 3.8600 4.5283 1.2401 9.9342 -5.2237 -4.7105 3.8600 4.5283 1.2401 111.6935 36.5125 1.6790 3.4706 -27.8570 -26.4703 -6.1755 2.4434 -2.5518 -4.7097 -4696.4476 -1211.1022 -164.0368 137.0798 80.8138 -35.2473 4.7222 -5.6885 -3.0272 -910.2246 -924.4485 -225.0217 5.3702 -2.7824 -11.7134 0 -766.5723092 8.117E-9 3.837E-5 7.3858329,-3.8837063,-3.5021265,2.86978,3.3666528,0.9219662 C01 [X(C14H14O3)] 0.4043342 1.084334 -0.5003829 @ 0.000060250 0.000028661 0.000029847 0.000033633 0.000020619 -0.000014470 0.000020342 0.000160737 -0.000017599 -0.000104205 -0.000024398 0.000002950 0.000052915 0.000039960 0.000010710 0.000000520 -0.000026412 -0.000008232 -0.000070423 -0.000021821 -0.000000088 -0.000004607 0.000050721 0.000005087 -0.000011687 0.000001585 0.000007944 -0.000021490 -0.000248766 0.000031033 0.000023663 0.000071075 -0.000014403 -0.000020222 0.000001371 -0.000002682 -0.000036260 -0.000012041 0.000007520 0.000021786 -0.000031122 0.000004234 0.000005316 0.000015323 0.000013875 0.000026781 -0.000002560 0.000001200 0.000009357 0.000019261 -0.000001657 0.000002582 -0.000017323 -0.000021458 -0.000008259 -0.000005367 -0.000006165 -0.000004805 -0.000003140 -0.000009452 -0.000009215 0.000000122 0.000003874 -0.000000515 0.000006592 0.000005018 -0.000007493 -0.000008653 0.000006012 0.000008163 -0.000000012 0.000003598 0.000008855 0.000006721 0.000000227 -0.000010901 0.000010150 -0.000001250 0.000006468 -0.000016556 -0.000030043 0.000006896 0.000002676 -0.000011694 0.000010944 -0.000025890 0.000004482 0.000007598 0.000005522 0.000001209 0.000004013 0.000002969 0.000000374 216.1479999999999 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282227 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22628.inp" -scrdir="/scratch/" chk=000282227-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 000282227 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 16 16 16 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000049 0.004650 0.001147 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.545941e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.1844023761 198 464 198 61 61 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 31 31 31 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 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647417 0.000000 5.306614 4.181215 0.000000 1.469454 4.233780 4.376793 0.000000 2.398042 3.758041 5.152875 1.537339 0.000000 2.504715 3.831355 2.887346 1.544604 2.535459 0.000000 3.787278 2.408453 4.974085 2.538211 1.545759 3.027673 0.000000 3.833671 2.445051 2.412591 2.543305 2.900503 1.517774 2.564236 0.000000 4.251632 1.402623 3.651593 2.847420 2.521801 2.519413 1.507694 1.378687 0.000000 5.065421 2.903155 1.278106 3.888941 4.368859 2.568796 3.908083 1.474651 2.482929 0.000000 6.325824 2.464106 2.424385 5.025142 5.195381 3.897928 4.323586 2.502585 2.824605 1.486587 0.000000 6.534744 1.408633 3.694282 5.134191 4.931054 4.355828 3.729828 2.838136 2.421875 2.521132 1.418588 0.000000 7.586067 3.740130 2.915046 6.341474 6.598308 5.100622 5.739372 3.827734 4.244124 2.536174 1.420670 2.435714 0.000000 7.892379 2.398961 4.898033 6.476616 6.140190 5.764503 4.800132 4.247436 3.686801 3.830774 2.477162 1.411552 2.840820 0.000000 1.463733 6.586226 5.435198 2.457823 3.748849 3.055185 4.979065 4.510884 5.203848 5.490139 6.867865 7.297003 7.996260 8.685267 0.000000 8.778963 4.212584 4.317684 7.466372 7.545079 6.337509 6.487917 4.954335 5.070324 3.822192 2.453619 2.804693 1.404403 2.457550 9.274350 0.000000 8.910414 3.686991 5.135612 7.521321 7.345866 6.613472 6.090704 5.119543 4.843677 4.325469 2.839053 2.422797 2.448934 1.406966 9.577019 1.422993 0.000000 2.117419 4.348119 4.659690 1.116482 2.181041 2.183431 2.764664 2.900268 3.086248 4.148680 5.185267 5.239484 6.475710 6.525997 2.677220 7.551511 7.570233 0.000000 2.640971 4.086673 5.232063 2.157693 1.106045 2.744990 2.191696 3.156429 2.914501 4.520312 5.366540 5.169873 6.723612 6.369822 4.050663 7.684306 7.528956 3.085170 0.000000 2.578797 4.583910 6.200492 2.170237 1.103672 3.489331 2.189931 3.953768 3.463952 5.428267 6.218239 5.849398 7.631026 6.981700 3.931582 8.532431 8.246362 2.531562 1.781128 0.000000 2.902553 4.516189 2.579412 2.213559 3.505564 1.105193 3.961375 2.134610 3.321131 2.680298 4.112205 4.816625 5.132797 6.212408 2.899202 6.449127 6.905604 2.483024 3.801673 4.351817 0.000000 2.635560 4.385143 3.096438 2.170035 2.880215 1.108669 3.587206 2.159365 3.132448 2.974639 4.311508 4.845886 5.425489 6.233318 3.238740 6.684565 7.025776 3.081486 2.648162 3.831528 1.767257 0.000000 4.587242 2.555541 5.690149 3.491826 2.198098 3.926940 1.105988 3.343403 2.142085 4.559320 4.743218 3.923844 6.113848 4.780850 5.889601 6.700463 6.130668 3.826233 2.460081 2.629486 4.930773 4.287570 0.000000 4.186505 2.753690 5.521636 2.938944 2.197432 3.641301 1.109180 3.190199 2.138405 4.452137 4.763485 4.067624 6.143388 5.010500 5.247398 6.807812 6.322832 2.733591 3.098802 2.449818 4.396996 4.396756 1.769394 0.000000 7.711276 4.613941 2.577216 6.586967 7.045289 5.211910 6.379892 4.168218 4.873535 2.715690 2.155689 3.415797 1.094953 3.935312 7.951492 2.191843 3.455915 6.747427 7.130131 8.103914 5.055421 5.451483 6.851200 6.822946 0.000000 8.244860 2.597914 5.839962 6.823069 6.277149 6.325514 4.822389 4.840512 3.997857 4.690693 3.457159 2.169836 3.934342 1.093800 9.148796 3.460952 2.192310 6.840041 6.537133 6.999229 6.878860 6.817018 4.615448 4.925786 5.028556 0.000000 2.135587 6.641409 5.637426 2.701045 4.057493 3.407991 5.091784 4.701135 5.322155 5.650812 6.958550 7.347316 8.072968 8.697337 1.111299 9.312717 9.587492 2.437683 4.612194 4.153639 3.091352 3.894932 6.087694 5.131429 8.053534 9.139129 0.000000 2.058574 7.567046 6.427268 3.364248 4.443526 4.051381 5.808386 5.529356 6.171325 6.524329 7.913757 8.327000 9.041011 9.714891 1.101538 10.327974 10.627429 3.631064 4.623399 4.440064 3.945265 4.056985 6.637117 6.084917 8.972508 10.150124 1.805738 0.000000 2.143353 6.596002 4.749856 2.824508 4.216878 2.820492 5.324518 4.300931 5.246165 5.032132 6.484463 7.113053 7.489013 8.520182 1.108344 8.827431 9.281368 3.157448 4.385113 4.638095 2.399200 2.851764 6.247606 5.707157 7.313392 9.100842 1.805987 1.800637 0.000000 9.738305 5.307175 4.992643 8.458540 8.600348 7.264281 7.574833 5.940863 6.143522 4.705815 3.446137 3.899458 2.171947 3.444726 10.157516 1.094792 2.184284 8.537842 8.716428 9.600509 7.288177 7.569745 7.789822 7.890280 2.536390 4.364185 10.191927 11.208098 9.642103 0.000000 9.946187 4.563887 6.211313 8.543387 8.289409 7.685910 6.967348 6.182818 5.811009 5.420714 3.934291 3.417462 3.439353 2.167279 10.641306 2.186425 1.095246 8.566377 8.472873 9.147547 7.992250 8.096559 6.910790 7.141378 4.364153 2.525903 10.631684 11.691326 10.367032 2.513510 0.000000 C14H14O3 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 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,13,14,5,7,6,4,11,8,12,9,10,3,1,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7s8;s3s8;s10;s2s11;s11;s12;s1;s13;s14s16;s4;s5;s5;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1599817 0.2626338 0.2176756 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= 8515 NPrTT= 43764 LenC2= 7655 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -766.278695966078 -765.648575085386 0.630120880692 -766.258642631367 -0.610067545981 -766.548009864426 -0.289367233059 -766.560034096734 -0.012024232309 -766.571366330146 -0.011332233412 -766.571775150882 -0.000408820736 -766.572106618208 -0.000331467325 -766.572193055966 -0.000086437758 -766.572223314373 -0.000030258407 -766.572229203913 -0.000005889539 -766.572296208308 -0.000067004395 -766.572296385932 -0.000000177624 -766.572296457806 -0.000000071874 -766.572296565168 -0.000000107362 -766.572296638232 -0.000000073064 -766.572296639534 -0.000000001302 -766.572296639649 -0.000000000115 -766.572296639659 -0.000000000010 -766.572296639642 0.000000000017 -766.572296640 20 7.628450333935e+02 -4.106117346385e+03 1.417515613976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 5.07D+02 1.67D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 2.98D+02 2.91D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 1.64D+00 1.16D-01. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 7.57D-04 2.61D-03. 64 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 7.56D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 7.10D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 2.33D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.346 -2.641 167.793 -3.234 3.777 83.569 354.296 -18.256 415.692 -11.538 18.256 139.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1931.400S 2018-04-25T04:01:29.000+02:00 -18.84051 -18.76003 -18.73597 -9.99172 -9.98932 -9.98024 -9.95391 -9.93354 -9.92964 -9.92845 -9.92590 -9.92530 -9.92287 -9.92050 -9.91993 -9.90458 -9.90226 -1.02435 -0.92980 -0.92877 -0.79992 -0.77750 -0.72137 -0.70969 -0.69452 -0.67636 -0.62471 -0.60341 -0.58377 -0.56423 -0.54993 -0.52155 -0.50890 -0.47306 -0.45177 -0.44241 -0.42621 -0.42384 -0.41941 -0.40248 -0.40041 -0.39151 -0.38419 -0.37329 -0.36795 -0.35391 -0.35324 -0.34960 -0.34280 -0.33865 -0.32613 -0.31515 -0.31233 -0.30046 -0.29460 -0.25954 -0.24423 -0.24092 -0.21182 -0.20442 -0.19594 -0.09210 -0.05525 -0.04096 0.03063 0.04334 0.05809 0.07905 0.09118 0.10628 0.11043 0.11421 0.11866 0.12627 0.12774 0.12937 0.13984 0.15017 0.15216 0.15506 0.16099 0.16850 0.17694 0.18142 0.18772 0.19960 0.20150 0.20554 0.20887 0.22899 0.24519 0.24623 0.24852 0.25647 0.26086 0.26611 0.27791 0.27911 0.28274 0.29469 0.30418 0.31266 0.31462 0.32151 0.32199 0.33075 0.33809 0.34405 0.35315 0.35889 0.36481 0.36679 0.37946 0.38572 0.39077 0.39313 0.40173 0.40397 0.41730 0.43284 0.44503 0.45108 0.45561 0.47131 0.48786 0.49546 0.51007 0.52084 0.52298 0.54914 0.56087 0.56627 0.57895 0.59856 0.60977 0.61956 0.64010 0.66860 0.68961 0.70424 0.73589 0.76940 0.81188 0.82861 0.83158 0.86272 0.86908 0.87048 0.88611 0.89775 0.90966 0.92361 0.95377 0.96222 0.96532 0.97891 1.00337 1.01453 1.04093 1.05648 1.05925 1.08040 1.09567 1.10750 1.11808 1.12866 1.15358 1.17138 1.18473 1.19878 1.21750 1.24769 1.27187 1.29702 1.30590 1.41478 1.46518 1.48112 1.68582 1.75874 1.79335 22.28291 22.45336 22.50781 22.53190 22.55459 22.55886 22.58533 22.61733 22.65128 22.66097 22.68332 22.69076 22.75394 22.76549 41.52160 41.56690 41.57149 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 O O O 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 -0.275947 -0.263836 -0.245533 0.003482 -0.457229 -0.553884 -0.509915 0.088144 0.165195 0.046064 0.194107 0.162654 -0.357742 -0.354595 -0.515802 -0.249101 -0.209477 0.193763 0.232527 0.235768 0.259200 0.251689 0.249679 0.244452 0.281158 0.262026 0.197998 0.233085 0.219754 0.236003 0.236314 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 O O O C C C C C C C C C C C C C C -0.275947 -0.263836 -0.245533 0.197246 0.011066 -0.042995 -0.015784 0.088144 0.165195 0.046064 0.194107 0.162654 -0.076585 -0.092569 0.135035 -0.013098 0.026837 0.00000 -4.24777488e-01 1.07416622e+00 5.05328833e-01 2.26346117e+02 -2.64134849e+00 1.67793169e+02 -3.23352061e+00 3.77738918e+00 8.35688248e+01 -7.9202 -3.7222 0.0009 0.0009 0.0010 3.7433 40.6225 71.9961 99.9830 1 2 3 4 5 6 7 8 9 10 11 12 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