Gaussian 09 GINC-KIMIK2132 CBGUSER 000022734 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4123.inp" -scrdir="/scratch/" chk=000022734.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000022734 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 26 10 4 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.3588 0.981 1.2231 1.5495 1.544 1.5463 1.0989 1.5306 1.0975 1.0987 1.5221 1.0961 1.0963 1.522 1.0976 1.0962 1.5121 1.0949 1.0955 1.0936 1.0937 1.095 1.0938 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 4 4 4 10 10 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 2 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 7 7 111.8616 113.7399 108.5465 107.0078 113.306 106.6408 107.1971 115.7365 109.7988 108.3336 109.1265 107.9522 105.3731 115.154 109.6445 109.2834 108.7132 108.5105 105.048 114.0827 108.7125 110.5069 107.7833 109.1794 106.2455 113.3917 109.8515 109.4886 107.1102 107.9251 108.9591 111.6262 111.6073 109.8075 108.5845 107.5348 107.5098 111.6163 109.975 111.0888 107.379 108.6442 107.9965 122.9687 111.5796 125.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 7 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 -0.6302 -178.9597 57.6949 -66.3698 179.0405 -175.1882 60.7471 -53.8426 -59.8005 176.1348 61.5451 61.5909 -175.4548 -60.8128 -63.0069 59.9474 174.5895 179.2985 -57.7472 56.8949 175.8177 55.5127 -60.7214 -56.8169 -177.1219 66.644 60.5531 -59.7519 -175.986 176.8386 -63.361 56.2548 -58.7477 61.0528 -179.3314 55.2886 175.089 -65.2951 60.7997 -60.9207 179.9612 -62.6495 175.63 56.5119 -176.3831 61.8965 -57.2216 68.5098 -172.42 -52.9146 -170.6664 -51.5962 67.9092 -55.6662 63.404 -177.0906 178.0358 -0.2441 56.6844 -121.5955 -60.5002 121.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4053 LenP2D= 14113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00189 0.00233 0.00343 0.00398 0.00465 0.00540 0.02218 0.03235 0.03365 0.03418 0.03507 0.03601 0.04544 0.04699 0.04752 0.04810 0.04941 0.05030 0.05093 0.05488 0.05506 0.05600 0.05600 0.08551 0.08743 0.09252 0.09540 0.12389 0.12476 0.12504 0.13270 0.14053 0.16001 0.16002 0.16011 0.16012 0.16067 0.16569 0.17292 0.17919 0.21801 0.22186 0.22727 0.23104 0.23866 0.24938 0.27873 0.28474 0.29005 0.29486 0.30135 0.30887 0.32926 0.33775 0.33867 0.33989 0.34040 0.34112 0.34136 0.34163 0.34220 0.34244 0.34277 0.34359 0.34411 0.34438 0.34520 0.37086 0.42784 0.51365 0.88190 RFO step: Lambda=-1.12789984D-08. 1 2 3 0.00104457 0.00000155 0.00000000 0.00000131 0.00000011 0.00000011 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 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 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 2.65920 1.88216 2.36272 2.93572 2.94394 2.93881 2.10524 2.91141 2.09234 2.09162 2.92201 2.09255 2.09464 2.91806 2.09593 2.09534 2.86528 2.08956 2.09642 2.08855 2.08918 2.08894 2.08869 2.08930 2.09157 1.90187 1.97585 1.90744 1.87329 1.97273 1.86059 1.86750 1.98753 1.92079 1.90198 1.90879 1.89590 1.84310 2.01076 1.89775 1.90269 1.90281 1.90281 1.83933 2.00175 1.88648 1.91010 1.89951 1.91198 1.84756 1.97256 1.95763 1.93244 1.87866 1.87363 1.84215 1.94817 1.95055 1.93086 1.87809 1.87619 1.87660 1.95402 1.93511 1.93767 1.87460 1.87972 1.87955 2.12122 1.93542 2.22653 -0.00891 3.12623 1.00264 -1.14767 3.12214 -3.06499 1.06789 -0.94549 -1.04560 3.08728 1.07390 1.07404 -3.06787 -1.07110 -1.10665 1.03463 3.03140 3.12970 -1.01220 0.98456 3.02297 0.90069 -1.10368 -1.04289 3.11801 1.11365 0.99988 -1.12240 -3.12676 2.98916 -1.16630 0.88647 -1.13719 0.99053 3.04331 0.86629 2.99401 -1.23640 1.06788 -1.03640 -3.12689 -1.07070 3.10821 1.01771 -3.07023 1.10868 -0.98182 1.13618 -3.05383 -0.96528 -3.03185 -0.93868 1.14988 -1.01935 1.07382 -3.12081 3.02065 -0.12788 0.84916 -2.29937 -1.12663 2.00802 0.00006 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00010 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00021 0.00016 -0.00006 0.00008 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00019 -0.00027 0.00006 0.00007 0.00003 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00012 -0.00012 -0.00014 -0.00012 -0.00012 -0.00014 -0.00009 -0.00008 -0.00010 0.00010 0.00008 0.00008 0.00010 0.00007 0.00007 0.00009 0.00006 0.00006 -0.00043 -0.00018 -0.00019 -0.00044 -0.00020 -0.00020 -0.00043 -0.00018 -0.00019 -0.00047 -0.00050 -0.00047 -0.00044 -0.00048 -0.00045 -0.00046 -0.00050 -0.00046 0.00045 0.00045 0.00043 0.00047 0.00046 0.00044 0.00048 0.00048 0.00046 -0.00281 -0.00290 -0.00298 -0.00307 -0.00312 -0.00321 0.00012 0.00002 -0.00002 0.00002 0.00005 0.00004 0.00000 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00005 0.00002 -0.00005 0.00005 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00009 0.00000 -0.00010 0.00002 0.00000 0.00004 0.00013 0.00012 0.00015 0.00006 0.00005 0.00008 -0.00018 -0.00014 -0.00013 -0.00028 -0.00024 -0.00024 -0.00023 -0.00019 -0.00019 -0.00023 -0.00018 -0.00018 -0.00011 -0.00007 -0.00006 -0.00015 -0.00011 -0.00010 -0.00012 -0.00003 -0.00009 -0.00013 -0.00004 -0.00009 -0.00016 -0.00007 -0.00012 -0.00044 -0.00045 -0.00045 -0.00049 -0.00050 -0.00050 -0.00045 -0.00046 -0.00046 0.00021 0.00021 0.00022 0.00019 0.00019 0.00020 0.00015 0.00015 0.00016 -0.00022 -0.00033 -0.00030 -0.00041 -0.00025 -0.00036 0.00016 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00001 0.00008 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00004 -0.00003 0.00001 -0.00001 -0.00006 0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00008 -0.00023 0.00020 -0.00010 0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00007 0.00000 0.00007 -0.00018 -0.00037 0.00008 0.00007 0.00006 0.00016 0.00015 0.00014 0.00008 0.00007 0.00007 -0.00030 -0.00026 -0.00027 -0.00040 -0.00036 -0.00037 -0.00032 -0.00028 -0.00029 -0.00012 -0.00010 -0.00010 -0.00002 0.00000 0.00001 -0.00007 -0.00005 -0.00005 -0.00055 -0.00022 -0.00028 -0.00057 -0.00024 -0.00030 -0.00058 -0.00025 -0.00031 -0.00091 -0.00095 -0.00092 -0.00094 -0.00098 -0.00095 -0.00091 -0.00095 -0.00092 0.00067 0.00066 0.00065 0.00066 0.00065 0.00064 0.00064 0.00063 0.00062 -0.00302 -0.00323 -0.00328 -0.00348 -0.00337 -0.00357 2.65936 1.88217 2.36266 2.93573 2.94398 2.93881 2.10523 2.91149 2.09234 2.09160 2.92199 2.09254 2.09464 2.91807 2.09592 2.09533 2.86525 2.08950 2.09645 2.08854 2.08918 2.08894 2.08869 2.08930 2.09157 1.90185 1.97591 1.90747 1.87326 1.97274 1.86058 1.86743 1.98754 1.92076 1.90203 1.90881 1.89586 1.84310 2.01079 1.89775 1.90269 1.90282 1.90277 1.83932 2.00174 1.88649 1.91012 1.89950 1.91199 1.84755 1.97258 1.95770 1.93221 1.87885 1.87354 1.84218 1.94821 1.95056 1.93085 1.87809 1.87617 1.87657 1.95404 1.93512 1.93767 1.87458 1.87972 1.87953 2.12114 1.93542 2.22660 -0.00910 3.12586 1.00271 -1.14760 3.12220 -3.06484 1.06803 -0.94535 -1.04552 3.08735 1.07396 1.07374 -3.06812 -1.07137 -1.10705 1.03427 3.03102 3.12938 -1.01248 0.98427 3.02285 0.90058 -1.10378 -1.04291 3.11802 1.11366 0.99981 -1.12245 -3.12681 2.98861 -1.16652 0.88620 -1.13776 0.99030 3.04301 0.86570 2.99376 -1.23671 1.06697 -1.03735 -3.12781 -1.07164 3.10723 1.01677 -3.07115 1.10772 -0.98274 1.13685 -3.05317 -0.96463 -3.03119 -0.93803 1.15052 -1.01872 1.07445 -3.12019 3.01762 -0.13111 0.84588 -2.30285 -1.13001 2.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.006446 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.963458e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 26 10 4 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.4072 0.996 1.2503 1.5535 1.5579 1.5552 1.114 1.5407 1.1072 1.1068 1.5463 1.1073 1.1084 1.5442 1.1091 1.1088 1.5162 1.1057 1.1094 1.1052 1.1055 1.1054 1.1053 1.1056 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 4 4 4 10 10 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 2 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 7 7 108.9691 113.2081 109.2881 107.3315 113.0291 106.6042 106.9997 113.8772 110.0534 108.9757 109.3653 108.6269 105.6018 115.208 108.7331 109.0162 109.0227 109.0227 105.3856 114.692 108.0876 109.4404 108.8339 109.5485 105.8576 113.0196 112.1637 110.7208 107.639 107.3513 105.5474 111.6221 111.7581 110.6299 107.6064 107.4979 107.5211 111.957 110.8737 111.0206 107.4066 107.7 107.6901 121.5367 110.8911 127.5709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 7 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 -0.5106 179.1198 57.4468 -65.7565 178.8853 -175.6112 61.1854 -54.1728 -59.9087 176.8879 61.5297 61.5379 -175.7757 -61.3694 -63.4065 59.2799 173.6862 179.3185 -57.9951 56.4113 173.2033 51.6055 -63.236 -59.7533 178.6489 63.8074 57.2888 -64.309 -179.1504 171.2665 -66.824 50.7912 -65.1562 56.7533 174.3686 49.6345 171.5441 -70.8407 61.1848 -59.3813 -179.1578 -61.3468 178.0871 58.3106 -175.9114 63.5225 -56.254 65.0983 -174.9718 -55.3063 -173.7121 -53.7823 65.8833 -58.4047 61.5252 -178.8093 173.0704 -7.3271 48.6532 -131.7442 -64.5514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269575 0.000000 4.983111 4.401076 0.000000 3.738996 2.858092 1.549500 0.000000 5.361081 5.205471 1.544020 2.590616 0.000000 6.236608 5.186763 1.546316 2.513219 2.581533 0.000000 2.375746 2.434453 2.608344 1.530613 3.139615 3.924401 0.000000 5.756412 5.398509 2.588218 3.158138 1.522149 3.161428 3.772423 0.000000 7.534134 6.667645 2.574564 3.903516 3.082776 1.522023 5.168604 3.743493 0.000000 1.358791 1.223073 3.950179 2.543032 4.561634 5.048645 1.512114 4.929355 6.428790 0.000000 5.101725 4.778760 1.098931 2.145866 2.136225 2.145593 2.824339 3.490950 2.794666 4.203906 0.000000 4.021109 2.799794 2.181150 1.097477 2.891351 2.749348 2.155930 2.892812 4.199643 2.776842 3.060313 0.000000 4.002887 2.735927 2.163137 1.098722 3.516659 2.670249 2.141647 4.150017 4.091853 2.732292 2.461851 1.746705 0.000000 6.344755 6.241874 2.173340 3.525577 1.096120 2.825992 4.116764 2.142195 2.740912 5.583582 2.444320 3.886832 4.321521 0.000000 4.794477 5.100600 2.168815 2.837472 1.096263 3.514678 2.807769 2.139689 4.053705 4.243099 2.433302 3.275902 3.817278 1.739894 0.000000 6.293425 5.029412 2.164425 2.688421 3.511792 1.097569 4.117393 4.161078 2.131109 5.050026 2.454899 3.026001 2.376746 3.802247 4.315368 0.000000 6.431557 5.174075 2.186405 2.758404 2.892813 1.096196 4.227227 2.907672 2.148127 5.190992 3.064772 2.538907 3.006956 3.268040 3.890851 1.754843 0.000000 2.585847 3.106280 2.889934 2.163254 2.842708 4.299949 1.094867 3.272643 5.421389 2.111726 3.235362 2.493729 3.052905 3.845372 2.280744 4.732861 4.496170 0.000000 2.627504 3.114656 2.830657 2.159063 3.434991 4.211452 1.095450 4.407594 5.285219 2.122762 2.604738 3.061222 2.500141 4.229622 2.963983 4.310884 4.754580 1.782718 0.000000 6.556497 5.868165 2.874823 3.553955 2.177155 2.869235 4.493915 1.093634 3.305437 5.587153 3.848731 3.147896 4.381746 2.515100 3.064539 3.891144 2.350971 4.170969 5.149469 0.000000 5.039257 4.615140 2.875471 2.864598 2.176959 3.568544 3.312232 1.093686 4.478625 4.221365 3.843098 2.345448 3.882251 3.065884 2.506980 4.410628 3.183862 2.761436 4.151830 1.776114 0.000000 6.321181 6.241093 3.520544 4.143531 2.155360 4.141708 4.518790 1.095007 4.478066 5.669164 4.284094 3.909292 5.175824 2.449151 2.450627 5.180647 3.917751 3.818027 5.090621 1.765411 1.765171 0.000000 7.846859 7.129639 2.916850 4.320878 2.848814 2.177034 5.481926 3.274563 1.093785 6.808452 3.281608 4.490745 4.741574 2.284603 3.852246 3.054840 2.477902 5.519199 5.673907 2.765432 4.181020 3.807129 0.000000 8.367992 7.281580 3.509707 4.663408 4.117731 2.157326 6.036868 4.589629 1.094941 7.190085 3.746085 4.849087 4.681834 3.794526 5.120617 2.407007 2.503470 6.364022 6.188843 3.961890 5.273292 5.332148 1.763719 0.000000 7.618007 6.962445 2.789878 4.196661 3.339690 2.170996 5.280856 4.342150 1.094484 6.606250 2.566007 4.733803 4.316260 2.844961 4.119335 2.529739 3.067019 5.583979 5.168628 4.117447 5.101427 5.002222 1.777550 1.771243 0.000000 0.980993 2.392475 5.830378 4.483929 6.265268 6.993485 3.250462 6.559960 8.349917 1.949708 5.983086 4.645584 4.623219 7.273223 5.740432 6.975369 7.120270 3.493611 3.537156 7.314926 5.761478 7.134163 8.694486 9.132989 8.470806 0.000000 2.4399868 0.5457930 0.4965140 -9.88631 -9.88345 -9.88182 -9.87532 -9.87402 -1.03515 -0.94798 -0.74771 -0.70622 -0.67469 -0.63611 -0.58578 -0.55790 -0.52850 -0.48234 -0.44694 -0.44105 -0.41842 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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 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 -18.81069 -18.76103 -10.03357 -9.90769 -9.89396 -9.88631 -9.88345 -9.88182 -9.87532 -9.87402 -1.03515 -0.94798 -0.74771 -0.70622 -0.67469 -0.63611 -0.58578 -0.55790 -0.52850 -0.48234 -0.44694 -0.44105 -0.41842 -0.41206 -0.40047 -0.37527 -0.36416 -0.35914 -0.35496 -0.33564 -0.32527 -0.31639 -0.31181 -0.29927 -0.29050 -0.27968 -0.26836 -0.26716 -0.26406 -0.23037 -0.03796 0.04093 0.07509 0.09323 0.09481 0.10613 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-0.00002 0.00001 0.09263 -0.08995 -0.02095 -0.05967 0.00631 -0.09766 -0.14524 0.07120 -0.11901 0.01200 0.04703 0.02771 -0.01424 -0.07686 0.01006 -0.01489 0.04175 0.00256 -0.00545 0.12683 -0.03503 -0.00038 -0.01976 -0.03119 -0.01819 0.00263 0.02079 -0.02375 0.01425 -0.00584 -0.00222 0.19224 0.02567 -0.02763 0.02115 -0.01674 0.00849 -0.00288 0.02371 0.03672 0.00042 -0.00296 0.00529 -0.00499 -0.05169 -0.03935 -0.00405 0.06890 -0.01331 -0.02002 0.02931 0.04503 0.02055 0.02698 -0.02455 -0.02995 0.01036 0.00903 0.00992 0.00674 0.01716 0.01020 -0.00518 0.04773 0.00363 -0.02042 0.00126 -0.08224 0.07079 0.01093 -0.01214 0.05810 -0.09787 -0.00515 0.06126 -0.06832 0.05432 -0.04345 0.08825 -0.17177 -0.29618 -0.05210 0.10996 0.34899 0.30763 0.02906 -0.13494 0.42805 0.63301 0.22019 -0.14814 -0.13550 0.20207 -0.41526 -0.54951 -0.15640 0.15360 0.52111 -0.02973 0.07129 0.14961 -0.06450 -0.04059 -0.06460 0.05369 0.05621 -0.04634 0.05947 0.03944 0.19769 0.41925 -0.45231 -0.01411 0.00308 0.00071 -0.00012 0.00053 0.00018 -0.00012 0.00263 -0.02526 0.01223 0.00040 -0.00008 -0.00089 0.00153 0.00022 0.00017 0.00002 0.00028 0.00007 0.00018 0.00776 0.00799 -0.01043 -0.02532 0.00379 -0.04144 -0.06649 0.03718 -0.06325 0.00770 0.03518 0.02013 -0.01034 -0.04075 -0.00322 -0.00615 0.03500 0.00423 -0.00036 0.09469 -0.01827 0.00242 -0.01334 -0.03150 -0.01648 0.00350 0.01966 -0.02623 0.01663 -0.03321 -0.00561 1.37562 0.12525 -0.20353 0.15249 -0.22664 0.05178 0.01330 0.12639 0.34083 0.15963 -0.19037 -0.08339 -0.26168 -0.45780 -0.04444 0.14795 0.67098 -0.25956 -0.03292 0.22263 0.19301 -0.01187 0.14235 -0.03484 -0.35471 0.24189 -0.01696 -0.03749 -0.11870 0.02941 0.02868 0.10095 0.44350 -0.18255 -0.45527 -0.49201 -0.00648 0.42374 0.01962 0.03176 0.19577 0.02808 -0.16056 0.08697 0.03744 -0.10672 -0.05214 0.12308 0.15590 -0.24413 -0.01050 0.17528 -0.86612 -0.98963 -0.08311 0.61014 -1.03505 -1.30237 -0.37045 -0.01782 0.41250 0.00964 0.25279 -0.09544 -0.28334 0.08033 0.44004 -0.09969 0.01499 0.12839 -0.09239 -0.18242 -0.22126 -0.02108 -0.34903 0.26353 -0.25416 -0.32191 -0.23616 -0.10836 0.35104 0.01679 -0.03880 0.02279 -0.04836 -0.03574 0.00596 0.04053 -0.01612 -0.00331 0.00135 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13229 0.85943 0.95174 0.86766 1.00668 1.23318 1.23844 0.18989 0.45881 0.45913 1.13248 0.85921 0.97512 0.83828 1.30762 1.04891 1.04325 0.43584 0.29818 0.27754 1.17434 0.81411 0.72398 0.56396 0.85528 0.86268 0.89683 0.00456 -0.01506 0.07364 1.17426 0.81420 0.72209 0.63323 0.85391 0.91110 0.90944 0.05497 0.18297 0.17019 1.17425 0.81425 0.72251 0.64085 0.92532 0.87323 0.87860 0.18645 0.10486 0.12822 1.17426 0.81422 0.72431 0.61366 0.86438 0.90287 0.90543 0.05148 0.18944 0.17675 1.17419 0.81416 0.72719 0.62478 0.85534 0.93108 0.92217 0.07402 0.20087 0.19212 1.17420 0.81437 0.72507 0.67618 0.92496 0.91596 0.88739 0.24709 0.21369 0.14263 1.17421 0.81433 0.72540 0.67700 0.88533 0.92458 0.91564 0.15146 0.23384 0.21964 1.17461 0.81394 0.80952 0.20998 0.88550 0.77468 0.79506 0.11514 0.13472 0.13452 0.52232 0.29282 0.51682 0.26220 0.51624 0.26572 0.52045 0.26108 0.52152 0.27028 0.51927 0.27700 0.51941 0.27043 0.51279 0.23005 0.51169 0.23863 0.51666 0.25729 0.51706 0.26045 0.51526 0.26810 0.51721 0.26216 0.51542 0.26640 0.51558 0.27119 0.47840 0.14384 0.2781 0.9699 -1.1329 1.5171 -57.3849 -65.0982 -65.4609 -2.9300 2.4012 3.4004 5.2631 -2.4502 -2.8129 -2.9300 2.4012 3.4004 -95.6580 -4.5718 -3.3373 -2.2433 6.5880 -2.4776 -3.0641 -1.8027 -2.6633 -11.1022 -1922.8890 -491.6251 -232.4278 -19.6204 13.0979 5.1838 -6.0535 -5.5570 -4.1776 -486.3783 -449.8277 -129.3079 26.6448 2.2711 -3.0033 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320328 0.000000 5.001234 4.444518 0.000000 3.782482 2.916470 1.553517 0.000000 5.348743 5.306272 1.557868 2.597656 0.000000 6.293085 5.270755 1.555152 2.535346 2.596339 0.000000 2.408496 2.484767 2.593189 1.540650 3.107084 3.937460 0.000000 5.766726 5.599966 2.621027 3.176956 1.546262 3.192559 3.763451 0.000000 7.589894 6.748529 2.609465 3.945422 3.145087 1.544173 5.189378 3.842040 0.000000 1.407191 1.250296 3.938919 2.549421 4.563338 5.073617 1.516240 4.984484 6.455710 0.000000 5.109796 4.748829 1.114047 2.164639 2.158690 2.161633 2.812199 3.536807 2.805030 4.162051 0.000000 4.079558 2.985713 2.195215 1.107219 2.897679 2.784226 2.175044 2.898155 4.266625 2.840287 3.090656 0.000000 4.056146 2.690203 2.180999 1.106840 3.539747 2.709696 2.165185 4.181816 4.137234 2.708736 2.491313 1.763585 0.000000 6.334789 6.328195 2.182013 3.536090 1.107329 2.823914 4.090177 2.175610 2.779292 5.582024 2.456398 3.899779 4.347074 0.000000 4.751761 5.175215 2.186524 2.847817 1.108437 3.537774 2.762317 2.176431 4.112441 4.225622 2.450704 3.287631 3.838457 1.762415 0.000000 6.333796 5.017069 2.172479 2.676240 3.533296 1.109118 4.117213 4.177083 2.172649 5.029229 2.494847 3.011081 2.376538 3.827598 4.343268 0.000000 6.512887 5.356244 2.189925 2.793418 2.871360 1.108806 4.253624 2.885811 2.181681 5.265220 3.085121 2.583699 3.074515 3.226939 3.888049 1.769652 0.000000 2.558416 3.211578 2.934666 2.209442 2.860952 4.357937 1.105747 3.291285 5.503472 2.130195 3.288658 2.524332 3.100938 3.874720 2.285834 4.773789 4.544792 0.000000 2.677783 3.130684 2.791931 2.194032 3.340858 4.215211 1.109378 4.351373 5.266061 2.129084 2.557459 3.101046 2.586768 4.130291 2.831465 4.343295 4.774257 1.763799 0.000000 6.597784 6.096869 2.914639 3.585198 2.207227 2.904656 4.505437 1.105211 3.413390 5.665281 3.901201 3.169624 4.426756 2.544931 3.108036 3.909385 2.324482 4.209815 5.122119 0.000000 5.065071 4.847805 2.903268 2.874118 2.209192 3.590191 3.315364 1.105549 4.566620 4.297600 3.888806 2.329104 3.895255 3.109229 2.561862 4.397627 3.162255 2.788539 4.125047 1.784068 0.000000 6.309395 6.447311 3.567785 4.169319 2.194843 4.188587 4.506514 1.105421 4.599313 5.721101 4.345245 3.917226 5.215515 2.510574 2.498044 5.218013 3.905424 3.824373 5.019479 1.782728 1.783266 0.000000 7.889602 7.267028 2.936753 4.370067 2.886726 2.209634 5.489818 3.395364 1.105289 6.850591 3.250753 4.584608 4.798189 2.266537 3.876962 3.107028 2.538116 5.586948 5.606402 2.922988 4.303751 3.944210 0.000000 8.456961 7.390437 3.559241 4.723635 4.173593 2.196236 6.083302 4.662730 1.105607 7.246222 3.789972 4.924221 4.756636 3.824435 5.181198 2.481938 2.541996 6.458097 6.213953 4.034151 5.338327 5.423881 1.781899 0.000000 7.660214 6.970351 2.848596 4.238439 3.460640 2.199008 5.303448 4.493437 1.106813 6.601355 2.590795 4.801263 4.340919 2.968785 4.231130 2.563122 3.108713 5.688148 5.146564 4.270970 5.231258 5.190722 1.786218 1.786362 0.000000 0.995999 2.388133 5.839213 4.509880 6.272657 7.038546 3.274504 6.610240 8.395202 1.970629 5.966302 4.707361 4.631231 7.279836 5.723672 6.982127 7.208289 3.493331 3.571184 7.392076 5.831413 7.173374 8.747318 9.209585 8.486011 0.000000 2.3509342 0.5408512 0.4848930 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4045 LenP2D= 14054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.956789937384 -464.075682496422 -0.118892559038 -464.182264948762 -0.106582452340 -463.331105093916 0.851159854846 -464.203244351998 -0.872139258082 -464.297113120466 -0.093868768468 -464.299170033435 -0.002056912969 -464.299379795976 -0.000209762540 -464.299400281762 -0.000020485786 -464.299445904650 -0.000045622888 -464.299445621901 0.000000282749 -464.299446133145 -0.000000511244 -464.299446199030 -0.000000065885 -464.299446216830 -0.000000017800 -464.299446217371 -0.000000000541 -464.299446217390 -0.000000000019 -464.299446217393 -0.000000000003 -464.299446217 17 4.624778990768e+02 -2.184326698958e+03 7.068720000844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09431431e-01 3.81581859e-01 -4.45731008e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012980702 0.020349351 -0.020921088 -0.010257684 -0.030571303 0.032201703 -0.004927568 -0.000978151 0.004315294 0.000044027 -0.002479493 0.001806953 -0.001387457 -0.002562092 -0.002548917 -0.002864882 0.001122833 -0.003744556 0.004231057 -0.001108788 0.001824734 0.000743730 0.003476194 0.002331479 0.004182031 -0.000380046 0.001740708 0.029034821 0.010481027 -0.011188796 0.000743775 -0.002871560 -0.009009332 0.000058750 0.001153331 0.006166265 -0.000071669 -0.005862762 0.000519512 0.006288752 -0.000843539 -0.003944810 -0.005600452 0.003175477 -0.005259322 -0.004679850 -0.006202045 0.000171092 -0.001730623 0.001908584 0.007550308 -0.000792280 0.007953420 -0.004389547 -0.000763479 0.003509191 -0.008553744 0.004113440 -0.003128494 0.005364248 -0.005723091 -0.000771878 0.004985412 0.001715068 0.006962574 0.001125208 0.003783543 0.006464049 -0.000168133 0.005636256 -0.004461265 0.001863863 0.001186844 -0.000376409 -0.007576128 -0.009982358 -0.003958208 0.005337594 0.032201703 0.008313278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.305312907391 -464.305381549175 -0.000068641784 -464.305381356596 0.000000192579 -464.305381729628 -0.000000373032 -464.305382068407 -0.000000338778 -464.305382105251 -0.000000036844 -464.305382105497 -0.000000000246 -464.305382105531 -0.000000000035 -464.305382105538 -0.000000000007 -464.305382106 9 4.619135033400e+02 -2.172046071258e+03 7.010815560956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 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 -18.809152 -18.767388 -10.037854 -9.916119 -9.899639 -9.893358 -9.890064 -9.888056 -9.881854 -9.880544 -1.015131 -0.935196 -0.745538 -0.703488 -0.669412 -0.632564 -0.579139 -0.556251 -0.523572 -0.482650 -0.447065 -0.433606 -0.413500 -0.411401 -0.394819 -0.372039 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15.957794 15.955756 15.959586 15.957555 15.958514 15.958334 15.957730 15.957553 2.510325 2.858883 1.328768 1.447734 1.370967 1.473494 1.549366 1.341952 1.675233 1.252617 1.408151 1.085118 1.351672 1.833186 1.219907 1.171413 1.262602 1.023253 1.300005 2.003753 1.277110 1.181268 1.170840 1.172883 1.166807 2.283851 1.368518 1.250829 1.284927 2.435076 2.259391 1.559733 1.057360 1.012211 1.095833 1.062050 1.102689 1.133696 1.818513 1.317543 1.093279 1.204238 1.269947 1.028666 1.293138 1.167282 1.220273 1.260191 1.270821 1.251954 1.363980 1.376444 1.271132 1.347490 1.401951 1.399221 1.512082 1.335286 1.462711 1.472544 1.470764 1.480444 1.359525 1.440047 1.762270 1.886265 1.815583 2.024804 1.985626 2.190768 2.361493 2.440370 2.989706 2.647140 2.319042 2.320372 1.655242 1.802033 1.737648 2.578024 1.894989 2.507078 2.211510 2.552331 2.655223 2.617287 2.727857 2.992461 3.026422 2.940579 3.083257 2.992483 2.998923 2.908096 2.705315 2.814224 2.594317 2.744138 2.594276 2.660635 2.571019 2.658995 2.588130 2.689483 2.702977 2.682021 2.780826 2.746786 2.798419 2.924947 4.781588 5.179052 57.405994 57.416570 57.404017 57.408768 57.391109 57.386700 57.384867 57.372200 105.854739 105.842963 4.619135033400D+02 PT1201.800S 2017-04-28T10:44:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.397254 -0.216446 0.045689 -0.426358 -0.448530 -0.416803 -0.515926 -0.721532 -0.721434 0.152325 0.184856 0.220981 0.218041 0.218471 0.208197 0.203738 0.210159 0.257158 0.249679 0.226052 0.222490 0.216642 0.220629 0.218181 0.213227 0.377767 0.00000 -9.89336 -9.89006 -9.88806 -9.88185 -9.88054 -1.01513 -0.93520 -0.74554 -0.70349 -0.66941 -0.63256 -0.57914 -0.55625 -0.52357 -0.48265 -0.44706 -0.43361 -0.41350 -0.41140 -0.39482 -0.37204 -0.36366 -0.35727 -0.34991 -0.33846 -0.32824 -0.31601 -0.31384 -0.30121 -0.29204 -0.27635 -0.27057 -0.26815 -0.26568 -0.23311 -0.05083 0.03874 0.07239 0.08854 0.09061 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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 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 -18.80915 -18.76739 -10.03785 -9.91612 -9.89964 -9.89336 -9.89006 -9.88806 -9.88185 -9.88054 -1.01513 -0.93520 -0.74554 -0.70349 -0.66941 -0.63256 -0.57914 -0.55625 -0.52357 -0.48265 -0.44706 -0.43361 -0.41350 -0.41140 -0.39482 -0.37204 -0.36366 -0.35727 -0.34991 -0.33846 -0.32824 -0.31601 -0.31384 -0.30121 -0.29204 -0.27635 -0.27057 -0.26815 -0.26568 -0.23311 -0.05083 0.03874 0.07239 0.08854 0.09061 0.10054 0.12415 0.12673 0.13838 0.14304 0.15007 0.15287 0.15625 0.16195 0.16793 0.17577 0.17851 0.18413 0.19686 0.20062 0.21459 0.22672 0.23713 0.24888 0.25124 0.25738 0.26567 0.27200 0.29146 0.30744 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-0.02957 -0.01316 -0.00736 0.00366 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13238 0.85936 0.95499 0.89098 0.99481 1.20905 1.23695 0.20921 0.45008 0.48114 1.13255 0.85916 0.97805 0.85268 1.29701 1.04829 1.02884 0.43614 0.28395 0.31409 1.17437 0.81413 0.72322 0.57313 0.85219 0.85703 0.88937 0.00432 -0.00842 0.07315 1.17428 0.81421 0.72132 0.64523 0.85083 0.90935 0.90137 0.06090 0.18258 0.16516 1.17430 0.81426 0.72132 0.65344 0.91884 0.86441 0.86938 0.18042 0.10052 0.13405 1.17431 0.81423 0.72266 0.63204 0.85692 0.89813 0.89593 0.05579 0.18137 0.16948 1.17423 0.81418 0.72600 0.63988 0.84808 0.92664 0.91641 0.06701 0.19790 0.19277 1.17425 0.81440 0.72351 0.68833 0.91748 0.90871 0.87801 0.24541 0.21674 0.14876 1.17425 0.81436 0.72373 0.69042 0.87760 0.91796 0.90643 0.15748 0.23610 0.21728 1.17473 0.81390 0.81070 0.25087 0.87623 0.77811 0.75257 0.11266 0.11542 0.14753 0.51602 0.30557 0.51308 0.27175 0.51175 0.26531 0.51568 0.27413 0.51698 0.27646 0.51437 0.28684 0.51437 0.28359 0.50773 0.23031 0.50522 0.24343 0.51199 0.26499 0.51246 0.26814 0.51089 0.27352 0.51248 0.26946 0.51090 0.27244 0.51068 0.27880 0.47360 0.15081 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.418960 -0.230756 0.047511 -0.425237 -0.430923 -0.400851 -0.503101 -0.715591 -0.715606 0.167273 0.178413 0.215170 0.222938 0.210190 0.206558 0.198782 0.202038 0.261957 0.251349 0.223021 0.219406 0.215594 0.218061 0.216661 0.210516 0.375588 0.00000 2.56080508e-01 4.16227337e-01 -3.76383432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6509 1.0579 -0.9567 1.5678 -59.1549 -66.4591 -64.5394 -3.0904 2.1335 3.1504 4.2295 -3.0747 -1.1549 -3.0904 2.1335 3.1504 -85.6515 -1.4096 -0.4166 1.9251 7.2948 -2.5836 -5.5918 -1.5843 -1.8767 -10.5071 -1977.5626 -523.6189 -225.1293 -22.9950 10.4470 -0.5086 -7.6382 -16.0626 -7.3395 -511.9084 -447.1696 -132.7285 25.3377 0.0548 -2.0916 0 -464.3053821 3.186E-9 1.761E-5 3.1445602,-2.285929,-0.8586312,-2.2976507,1.5861739,2.3422698 C01 [X(C8H16O2)] 0.2560805 0.4162273 -0.3763834 @ -0.000039585 0.000026632 -0.000023902 0.000003529 0.000029860 -0.000049373 0.000005022 0.000001384 0.000000005 0.000006552 -0.000012146 0.000000147 0.000004216 0.000009169 0.000014680 -0.000000380 0.000000972 -0.000008750 -0.000021618 0.000021688 -0.000019329 -0.000005432 -0.000011642 0.000006136 0.000000029 0.000010191 -0.000004664 0.000038218 -0.000089002 0.000054247 0.000005124 0.000010842 -0.000000865 -0.000000688 -0.000015241 -0.000006446 0.000002041 0.000000110 -0.000011636 -0.000002169 0.000015249 0.000011395 -0.000002566 0.000007240 0.000014014 0.000006349 0.000000098 -0.000012385 -0.000000340 -0.000005632 -0.000005277 0.000002774 -0.000007188 0.000004654 0.000007003 0.000005260 0.000001395 -0.000008111 -0.000009581 0.000015294 -0.000006604 -0.000004932 0.000011946 -0.000002319 -0.000003583 0.000024058 0.000001684 0.000006266 0.000007504 0.000004528 0.000003122 -0.000008111 0.000004202 0.000016704 -0.000005824 -0.000001460 -0.000005840 -0.000008916 128.08440000000002 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000022734 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5508.inp" -scrdir="/scratch/" chk=000022734-Freq.chk nprocshared=8 mem=31GB #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 000022734 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000035 0.176382 0.031813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.7456047157 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320328 0.000000 5.001234 4.444518 0.000000 3.782482 2.916470 1.553517 0.000000 5.348743 5.306272 1.557868 2.597656 0.000000 6.293084 5.270755 1.555152 2.535346 2.596339 0.000000 2.408496 2.484767 2.593188 1.540651 3.107084 3.937460 0.000000 5.766726 5.599966 2.621028 3.176956 1.546263 3.192559 3.763451 0.000000 7.589894 6.748529 2.609465 3.945422 3.145087 1.544174 5.189378 3.842040 0.000000 1.407190 1.250297 3.938919 2.549422 4.563338 5.073616 1.516241 4.984484 6.455710 0.000000 5.109796 4.748829 1.114047 2.164640 2.158690 2.161633 2.812199 3.536808 2.805030 4.162051 0.000000 4.079559 2.985713 2.195214 1.107219 2.897679 2.784225 2.175044 2.898155 4.266625 2.840287 3.090657 0.000000 4.056146 2.690203 2.180999 1.106840 3.539747 2.709695 2.165185 4.181816 4.137234 2.708736 2.491313 1.763585 0.000000 6.334789 6.328195 2.182013 3.536089 1.107329 2.823914 4.090176 2.175610 2.779292 5.582023 2.456398 3.899779 4.347074 0.000000 4.751760 5.175214 2.186525 2.847817 1.108437 3.537774 2.762316 2.176431 4.112442 4.225622 2.450704 3.287631 3.838456 1.762416 0.000000 6.333796 5.017069 2.172479 2.676239 3.533296 1.109117 4.117213 4.177083 2.172649 5.029229 2.494847 3.011081 2.376538 3.827597 4.343268 0.000000 6.512887 5.356244 2.189926 2.793418 2.871361 1.108806 4.253625 2.885812 2.181681 5.265221 3.085122 2.583699 3.074516 3.226939 3.888049 1.769652 0.000000 2.558415 3.211578 2.934666 2.209443 2.860952 4.357937 1.105747 3.291285 5.503472 2.130195 3.288659 2.524332 3.100938 3.874720 2.285834 4.773789 4.544792 0.000000 2.677783 3.130683 2.791932 2.194033 3.340858 4.215212 1.109378 4.351374 5.266062 2.129083 2.557460 3.101047 2.586768 4.130292 2.831465 4.343295 4.774258 1.763799 0.000000 6.597784 6.096869 2.914639 3.585198 2.207227 2.904656 4.505437 1.105210 3.413390 5.665281 3.901201 3.169624 4.426756 2.544931 3.108036 3.909386 2.324483 4.209815 5.122119 0.000000 5.065070 4.847805 2.903268 2.874118 2.209192 3.590191 3.315364 1.105549 4.566620 4.297600 3.888806 2.329104 3.895255 3.109229 2.561862 4.397627 3.162256 2.788539 4.125047 1.784068 0.000000 6.309395 6.447311 3.567785 4.169319 2.194843 4.188587 4.506514 1.105421 4.599312 5.721101 4.345245 3.917226 5.215515 2.510574 2.498044 5.218013 3.905425 3.824373 5.019479 1.782728 1.783266 0.000000 7.889601 7.267028 2.936753 4.370066 2.886726 2.209635 5.489817 3.395364 1.105289 6.850590 3.250753 4.584608 4.798188 2.266537 3.876962 3.107027 2.538117 5.586948 5.606402 2.922989 4.303751 3.944209 0.000000 8.456961 7.390437 3.559241 4.723634 4.173594 2.196237 6.083302 4.662731 1.105608 7.246222 3.789972 4.924221 4.756636 3.824435 5.181199 2.481937 2.541996 6.458098 6.213954 4.034152 5.338328 5.423882 1.781900 0.000000 7.660214 6.970351 2.848596 4.238438 3.460640 2.199008 5.303448 4.493437 1.106812 6.601355 2.590795 4.801263 4.340919 2.968784 4.231131 2.563122 3.108713 5.688148 5.146565 4.270970 5.231258 5.190722 1.786217 1.786362 0.000000 0.995999 2.388133 5.839213 4.509880 6.272657 7.038545 3.274505 6.610240 8.395202 1.970628 5.966303 4.707361 4.631230 7.279835 5.723671 6.982127 7.208289 3.493330 3.571183 7.392076 5.831413 7.173374 8.747317 9.209584 8.486011 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,5,6,4,7,3,10,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3509337 0.5408513 0.4848930 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= 4278 NPrTT= 21168 LenC2= 4045 LenP2D= 14054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.976102315218 -464.087761781133 -0.111659465915 -464.170207631923 -0.082445850789 -463.423969349544 0.746238282379 -464.230818946557 -0.806849597013 -464.300576244865 -0.069757298308 -464.304720924889 -0.004144680024 -464.305260938624 -0.000540013735 -464.305284730937 -0.000023792313 -464.305334341935 -0.000049610998 -464.305333993513 0.000000348422 -464.305334463720 -0.000000470207 -464.305334482670 -0.000000018951 -464.305334489696 -0.000000007025 -464.305334490619 -0.000000000924 -464.305334490640 -0.000000000021 -464.305334490641 0.000000000000 -464.305334491 17 4.619137515690e+02 -2.172046275744e+03 7.010815849690e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714849. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.80D+01 4.03D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 4.44D+01 2.38D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.04D-01 4.32D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 4.80D-05 6.44D-04. 31 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.66D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 8.01D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.935 -2.244 87.836 -0.510 -4.796 78.414 146.034 -2.446 149.649 -0.089 -20.753 140.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.100S 2017-04-28T10:46:07.000+02:00 -18.80915 -18.76739 -10.03786 -9.91612 -9.89962 -9.89335 -9.89005 -9.88806 -9.88185 -9.88054 -1.01513 -0.93520 -0.74553 -0.70349 -0.66941 -0.63256 -0.57914 -0.55625 -0.52357 -0.48265 -0.44706 -0.43360 -0.41350 -0.41140 -0.39481 -0.37204 -0.36366 -0.35727 -0.34991 -0.33846 -0.32824 -0.31601 -0.31384 -0.30121 -0.29204 -0.27635 -0.27057 -0.26815 -0.26568 -0.23312 -0.05083 0.03874 0.07240 0.08854 0.09061 0.10054 0.12416 0.12673 0.13839 0.14304 0.15007 0.15287 0.15625 0.16195 0.16794 0.17577 0.17851 0.18413 0.19686 0.20062 0.21459 0.22672 0.23713 0.24889 0.25125 0.25737 0.26568 0.27200 0.29146 0.30744 0.31383 0.32826 0.33374 0.34914 0.35843 0.37978 0.38394 0.40767 0.41397 0.43346 0.44081 0.44778 0.48677 0.49995 0.51823 0.52202 0.52987 0.55903 0.58483 0.61092 0.62018 0.66312 0.70631 0.75022 0.79230 0.81152 0.85655 0.87463 0.90149 0.91276 0.92735 0.97498 0.99282 1.00333 1.03508 1.06000 1.07227 1.08447 1.09477 1.10445 1.12375 1.14252 1.15945 1.18701 1.19614 1.25518 1.29767 1.35775 1.38218 1.49463 1.56460 1.68255 22.38778 22.49741 22.57983 22.60011 22.64634 22.66931 22.67346 22.68903 41.45354 41.52416 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.418960 -0.230749 0.047941 -0.425333 -0.430774 -0.401035 -0.503101 -0.715702 -0.715605 0.167268 0.178323 0.215152 0.222944 0.210137 0.206502 0.198786 0.202043 0.261938 0.251345 0.223033 0.219406 0.215606 0.218066 0.216660 0.210519 0.375588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.043371 -0.230749 0.226263 0.012763 -0.014135 -0.000207 0.010182 -0.057655 -0.070360 0.167268 0.00000 2.49009188e-01 4.01765885e-01 -3.96229550e-01 1.09934800e+02 -2.24362141e+00 8.78356090e+01 -5.09952185e-01 -4.79629696e+00 7.84141698e+01 -23.8712 -5.6832 -0.0010 -0.0009 -0.0007 6.7411 13.1801 36.8708 57.9039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2633 36.3521 57.7440 93.4963 102.9300 133.0863 212.6148 223.6175 239.5599 269.2834 288.5614 332.2297 451.7999 475.5755 501.8580 524.3940 588.1936 637.0385 737.1419 740.7795 788.1050 822.3458 862.7113 906.6832 968.5742 977.9886 1005.3228 1024.5623 1036.4397 1053.3497 1088.8142 1111.3776 1152.5694 1154.7115 1175.3763 1234.8660 1249.9501 1267.1354 1274.1334 1275.9236 1317.9604 1332.6516 1351.2728 1352.8146 1372.0874 1388.6985 1389.5482 1437.9299 1461.8450 1471.4183 1476.8168 1482.2267 1486.4647 1487.5290 1497.1637 1668.6320 2931.3343 2969.4909 2974.8535 2979.2365 2981.6807 2984.7463 2994.2208 3016.4707 3022.3556 3034.0876 3057.7040 3068.1939 3072.3526 3072.9579 3076.1901 3511.9385 7.5709 2.8472 2.6740 2.3105 3.5591 1.3764 1.4183 2.2002 1.5886 2.7663 2.1750 2.7454 2.5872 2.9622 1.8667 2.2006 3.9349 1.3469 2.1094 1.1850 1.2894 1.5397 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