Gaussian 09 GINC-KIMIK2070 CBGUSER 000220421 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20164.inp" -scrdir="/scratch/" chk=000220421.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 000220421 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 11 11 5 11 24 7 8 15 6 16 17 9 10 18 19 20 21 22 23 12 25 13 26 14 27 14 28 29 1.4851 1.3769 1.2156 1.4857 1.4021 1.022 1.5188 1.518 1.1128 1.5104 1.1199 1.1144 1.4031 1.4007 1.0955 1.0983 1.0984 1.0953 1.1009 1.097 1.3964 1.0934 1.3986 1.0881 1.3995 1.089 1.398 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 11 1 1 1 7 7 8 3 3 3 6 6 16 5 5 9 4 4 4 18 18 19 4 4 4 21 21 22 6 6 12 6 6 13 1 1 2 9 9 14 10 10 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 24 24 7 8 15 8 15 15 6 16 17 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 12 25 25 13 26 26 2 3 3 14 27 27 14 28 28 13 29 29 116.9855 117.6444 115.6353 117.1709 102.0458 107.9698 107.0141 114.3503 112.6639 111.938 112.306 108.8027 107.2765 110.2737 111.7181 106.2162 119.5173 120.5473 119.9354 111.2899 111.1684 111.5195 108.1457 107.8843 106.6299 111.6491 110.727 111.7546 107.5738 107.7602 107.1601 119.9511 119.7111 120.3376 119.8923 120.3548 119.7527 124.1003 108.3959 127.3696 120.1191 119.8795 120.0013 120.1637 119.8402 119.996 119.938 120.0054 120.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 11 11 11 24 24 24 5 5 24 24 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 3 3 16 16 17 17 5 5 10 10 5 5 9 9 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 11 11 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 8 15 2 3 6 16 17 6 16 17 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 9 10 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 160.836 -78.3382 42.3247 3.8091 -172.2487 81.9531 -40.4131 -154.9223 -63.4456 174.1882 59.6791 -162.7013 21.4065 -17.8338 166.2739 -179.84 -59.2208 59.6334 63.8746 -175.5062 -56.6519 -65.4254 55.1938 174.048 -172.6049 67.5587 -51.825 -59.7993 -179.6357 60.9806 69.8622 -49.9742 -169.3579 -77.8086 102.1181 43.7205 -136.3529 161.5982 -18.4752 -179.9372 0.2294 0.1357 -179.6977 179.871 0.0321 -0.2026 179.9584 0.0032 179.9191 179.8355 -0.2485 0.1311 -179.8564 179.9711 -0.0165 -0.075 179.8893 -179.9908 -0.0266 0.0077 -179.9565 179.9952 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6012 LenP2D= 20034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.94D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00190 0.00521 0.00551 0.00782 0.00862 0.01529 0.01651 0.01863 0.02066 0.02100 0.02103 0.02108 0.02113 0.02119 0.02160 0.02164 0.04245 0.04905 0.05166 0.05681 0.05694 0.05750 0.05764 0.06459 0.06822 0.08048 0.10329 0.13505 0.15623 0.15860 0.15946 0.15994 0.15999 0.16002 0.16002 0.16012 0.16074 0.16121 0.16186 0.16289 0.18646 0.19408 0.21363 0.21982 0.22077 0.22592 0.23254 0.23650 0.25073 0.26751 0.28876 0.30501 0.31236 0.31808 0.32122 0.32214 0.32456 0.33696 0.33840 0.33945 0.34068 0.34144 0.34269 0.34435 0.34679 0.34936 0.34991 0.35030 0.35291 0.36684 0.41572 0.41703 0.43018 0.43680 0.44510 0.45825 0.46021 0.49368 0.50583 0.90067 RFO step: Lambda=-1.58264736D-08. 1 2 3 0.00149388 0.00000123 0.00000000 0.00000067 0.00000002 0.00000002 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 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 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 2.84115 2.65928 2.38257 2.77470 2.60479 1.92886 2.89238 2.90196 2.09024 2.88478 2.09089 2.09464 2.68031 2.67656 2.08825 2.08508 2.08711 2.08957 2.08429 2.08770 2.66801 2.07181 2.67225 2.07394 2.67469 2.07106 2.67085 2.07087 2.07064 2.02315 2.13319 2.09337 2.05643 1.83512 1.90690 1.86745 1.98868 1.94317 1.91676 1.97494 1.84593 1.92543 1.93382 1.91237 1.86762 2.10837 2.09909 2.07547 1.91809 1.93429 1.93175 1.89419 1.89160 1.89290 1.91999 1.92961 1.92934 1.88739 1.89091 1.90566 2.10372 2.08190 2.09757 2.10624 2.08704 2.08991 2.17923 1.90535 2.19861 2.09822 2.09156 2.09340 2.09552 2.09238 2.09527 2.08717 2.09798 2.09803 2.72202 -1.42005 0.65413 -0.02654 3.11703 2.21888 0.09884 -1.91490 -0.94397 -3.06401 1.20543 3.11791 -0.02167 -0.00285 3.14075 -3.11756 -1.02400 1.07689 1.07811 -3.11151 -1.01062 -1.10135 0.99222 3.09311 -3.11390 1.08591 -1.02633 -1.06745 3.13237 1.02012 1.12602 -0.95734 -3.06959 -0.80568 2.36052 1.26410 -1.85288 -2.96229 0.20392 -3.11351 0.02912 0.00380 -3.13676 3.11066 -0.03135 -0.00678 3.13440 0.00066 3.13910 3.14121 -0.00353 0.00530 3.14143 -3.13588 0.00025 -0.00221 -3.14137 -3.14065 0.00338 -0.00075 3.13841 -3.13687 0.00229 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00005 -0.00009 -0.00002 0.00005 0.00006 -0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00026 0.00027 0.00026 0.00019 0.00020 -0.00062 -0.00061 -0.00066 -0.00003 -0.00002 -0.00007 0.00037 0.00038 -0.00021 -0.00020 0.00034 0.00031 0.00032 0.00036 0.00033 0.00034 0.00035 0.00032 0.00033 0.00037 0.00033 0.00037 0.00036 0.00032 0.00037 0.00037 0.00033 0.00038 -0.00169 -0.00196 -0.00167 -0.00193 -0.00158 -0.00184 -0.00028 -0.00026 -0.00003 0.00000 0.00029 0.00024 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00005 0.00002 0.00006 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00005 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00007 0.00003 0.00012 0.00000 -0.00003 -0.00004 -0.00007 0.00005 0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00016 0.00015 0.00016 -0.00036 -0.00034 0.00103 0.00105 0.00102 0.00068 0.00070 0.00067 -0.00042 -0.00040 -0.00007 -0.00005 0.00004 0.00005 0.00001 0.00004 0.00006 0.00001 0.00005 0.00006 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00055 -0.00046 -0.00056 -0.00047 -0.00063 -0.00054 0.00013 0.00005 0.00004 -0.00004 -0.00012 -0.00005 -0.00003 0.00004 -0.00004 -0.00001 0.00004 0.00007 0.00002 0.00004 -0.00006 -0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00009 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00001 0.00007 -0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00008 0.00006 0.00003 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00012 0.00008 0.00002 -0.00002 0.00002 0.00003 -0.00013 0.00010 0.00003 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00010 0.00002 -0.00009 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00005 0.00007 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00042 0.00041 0.00041 -0.00016 -0.00013 0.00041 0.00044 0.00036 0.00064 0.00068 0.00060 -0.00005 -0.00002 -0.00028 -0.00025 0.00038 0.00036 0.00033 0.00040 0.00039 0.00035 0.00040 0.00038 0.00035 0.00037 0.00032 0.00039 0.00039 0.00034 0.00041 0.00038 0.00033 0.00039 -0.00224 -0.00242 -0.00223 -0.00240 -0.00220 -0.00237 -0.00015 -0.00021 0.00002 -0.00004 0.00017 0.00019 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00007 -0.00001 -0.00010 0.00001 0.00009 -0.00004 0.00005 2.84111 2.65929 2.38257 2.77479 2.60479 1.92886 2.89240 2.90193 2.09024 2.88476 2.09087 2.09464 2.68036 2.67651 2.08825 2.08509 2.08711 2.08956 2.08431 2.08771 2.66797 2.07182 2.67231 2.07393 2.67476 2.07105 2.67080 2.07087 2.07065 2.02318 2.13311 2.09343 2.05647 1.83516 1.90686 1.86746 1.98868 1.94315 1.91678 1.97482 1.84601 1.92545 1.93380 1.91238 1.86764 2.10824 2.09919 2.07550 1.91813 1.93426 1.93175 1.89418 1.89162 1.89288 1.92009 1.92963 1.92926 1.88736 1.89092 1.90565 2.10373 2.08189 2.09756 2.10621 2.08706 2.08992 2.17921 1.90540 2.19857 2.09818 2.09163 2.09338 2.09553 2.09237 2.09527 2.08720 2.09796 2.09801 2.72243 -1.41964 0.65455 -0.02671 3.11690 2.21928 0.09929 -1.91454 -0.94333 -3.06333 1.20603 3.11786 -0.02169 -0.00314 3.14050 -3.11719 -1.02363 1.07722 1.07851 -3.11112 -1.01027 -1.10095 0.99261 3.09346 -3.11353 1.08624 -1.02595 -1.06706 3.13271 1.02053 1.12640 -0.95701 -3.06920 -0.80793 2.35811 1.26187 -1.85528 -2.96449 0.20154 -3.11366 0.02891 0.00382 -3.13680 3.11082 -0.03116 -0.00678 3.13442 0.00063 3.13910 3.14124 -0.00348 0.00529 3.14146 -3.13591 0.00026 -0.00219 -3.14144 -3.14066 0.00328 -0.00074 3.13850 -3.13690 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.007332 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.731556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 11 11 5 11 24 7 8 15 6 16 17 9 10 18 19 20 21 22 23 12 25 13 26 14 27 14 28 29 1.5035 1.4072 1.2608 1.4683 1.3784 1.0207 1.5306 1.5357 1.1061 1.5266 1.1065 1.1084 1.4184 1.4164 1.1051 1.1034 1.1045 1.1058 1.103 1.1048 1.4118 1.0964 1.4141 1.0975 1.4154 1.096 1.4134 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 11 1 1 1 7 7 8 3 3 3 6 6 16 5 5 9 4 4 4 18 18 19 4 4 4 21 21 22 6 6 12 6 6 13 1 1 2 9 9 14 10 10 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 24 24 7 8 15 8 15 15 6 16 17 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 12 25 25 13 26 26 2 3 3 14 27 27 14 28 28 13 29 29 115.918 122.2231 119.9413 117.8249 105.1446 109.2573 106.997 113.9428 111.3355 109.8223 113.1558 105.7639 110.3189 110.7996 109.5706 107.0065 120.8004 120.269 118.9158 109.8984 110.8269 110.6809 108.5292 108.3807 108.4549 110.0076 110.5584 110.5433 108.1392 108.341 109.1864 120.5343 119.2839 120.1818 120.6788 119.5784 119.7428 124.8604 109.1685 125.971 120.2193 119.8374 119.9431 120.0645 119.8844 120.0503 119.5862 120.2052 120.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 11 11 11 24 24 24 5 5 24 24 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 3 3 16 16 17 17 5 5 10 10 5 5 9 9 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 11 11 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 8 15 2 3 6 16 17 6 16 17 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 9 10 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 155.9601 -81.3631 37.479 -1.5209 178.5928 127.1324 5.6633 -109.7158 -54.0857 -175.5548 69.0661 178.643 -1.2417 -0.1635 179.9518 -178.6233 -58.6706 61.7014 61.7712 -178.2762 -57.9042 -63.1024 56.8502 177.2222 -178.4135 62.2183 -58.8045 -61.1604 179.4714 58.4486 64.5165 -54.8517 -175.8746 -46.1623 135.248 72.4276 -106.1622 -169.7266 11.6837 -178.3907 1.6682 0.2178 -179.7232 178.2275 -1.796 -0.3886 179.5878 0.0377 179.8573 179.9782 -0.2021 0.3039 179.9907 -179.6725 0.0143 -0.1264 -179.9871 -179.9458 0.1935 -0.043 179.8177 -179.7292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291363 0.000000 2.253936 2.347933 0.000000 1.485059 2.751652 3.636877 0.000000 3.619794 2.881449 1.485669 4.895391 0.000000 4.224492 3.547257 2.488326 5.439279 1.510363 0.000000 2.335279 4.163615 4.520935 1.518787 5.935815 6.529469 0.000000 2.429135 3.126896 4.325057 1.517996 5.352580 5.507298 2.551906 0.000000 4.351550 3.342615 3.212368 5.276253 2.517525 1.403066 6.530077 4.989585 0.000000 5.211041 4.892855 3.435616 6.519625 2.528602 1.400746 7.447073 6.576752 2.427382 0.000000 1.376876 1.215635 1.402123 2.440667 2.471073 3.217256 3.611645 3.085631 3.364140 4.395942 0.000000 5.413822 4.592715 4.473908 6.244769 3.802927 2.423817 7.446931 5.691653 1.396404 2.799244 4.607274 0.000000 6.126322 5.817786 4.638134 7.325013 3.811470 2.423012 8.262950 7.122561 2.797949 1.398626 5.406763 2.421991 0.000000 6.215206 5.696185 5.062728 7.206101 4.309509 2.799190 8.264435 6.732705 2.422806 2.423957 5.495767 1.399534 1.398014 0.000000 2.100181 2.508971 3.855909 1.112778 4.995029 5.727263 2.201691 2.191977 5.553836 6.927499 2.576537 6.637241 7.822147 7.697200 0.000000 3.960367 2.559750 2.129326 5.018136 1.119939 2.169722 6.207493 5.461861 2.728902 3.347679 2.626307 4.078848 4.516371 4.809043 4.885340 0.000000 4.358304 3.846888 2.105367 5.711057 1.114427 2.183767 6.597154 6.320519 3.434326 2.664487 3.340130 4.592439 4.051670 4.839213 5.792181 1.786980 0.000000 3.327710 4.879072 5.540893 2.171454 6.919933 7.491390 1.095545 2.859267 7.372033 8.454365 4.518949 8.241170 9.221829 9.126477 2.593304 7.104113 7.620201 0.000000 2.566685 4.404286 4.457231 2.171997 5.914562 6.714989 1.098260 3.499077 6.917922 7.595574 3.753004 7.949204 8.546214 8.706919 2.529394 6.192824 6.420951 1.776464 0.000000 2.575472 4.678634 4.662138 2.176452 6.082261 6.499861 1.098360 2.809477 6.535140 7.255552 3.945976 7.318000 7.968415 7.998292 3.116140 6.527146 6.716029 1.773604 1.761539 0.000000 3.398488 4.002288 5.381765 2.175037 6.409038 6.566529 2.833302 1.095303 5.963451 7.646780 4.099347 6.586294 8.140023 7.664550 2.616040 6.445594 7.380979 2.705299 3.852936 3.165137 0.000000 2.746308 2.576084 4.162456 2.167783 4.929338 4.986278 3.499228 1.100927 4.277745 6.154268 2.883482 4.975802 6.656243 6.146187 2.481256 4.890967 5.978495 3.851286 4.325089 3.821021 1.771976 0.000000 2.632840 3.705222 4.412450 2.177607 5.433347 5.369202 2.844529 1.096960 4.871580 6.262913 3.405466 5.389885 6.672722 6.281933 3.106055 5.737476 6.375421 3.262904 3.824654 2.660561 1.770877 1.768613 0.000000 2.361638 3.203325 1.021995 3.846127 2.136699 2.811732 4.446470 4.544250 3.662539 3.399417 2.078253 4.746745 4.549097 5.117761 4.289935 3.025747 2.468506 5.524758 4.348184 4.369269 5.607113 4.574072 4.422387 0.000000 3.984561 2.557528 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7.443442 3.408484 3.410114 6.493041 2.160278 2.159455 1.088397 8.588972 5.875125 5.907590 9.904940 9.591826 8.756169 8.310615 6.858295 6.916871 6.127004 4.314450 4.305507 2.488348 2.487420 0.000000 1.3761736 0.3307706 0.3059816 -9.93637 -9.91083 -9.90444 -9.90406 -9.90321 -9.90253 -9.89847 -9.88384 -9.88001 -1.01735 -0.93419 -0.84714 -0.78358 -0.72210 -0.69514 -0.67928 -0.62701 -0.62503 -0.56184 -0.55078 -0.52853 -0.51672 -0.48650 -0.46770 -0.42574 -0.41875 -0.41274 -0.40785 -0.39135 -0.38862 -0.37887 -0.37381 -0.36188 -0.34578 -0.34301 -0.33848 -0.32520 -0.31386 -0.31096 -0.30830 -0.29795 -0.29038 -0.24502 -0.23449 -0.22933 -0.22418 -0.20920 -0.03960 -0.03623 0.00451 0.06387 0.08194 0.09480 0.09704 0.10218 0.11015 0.11712 0.12384 0.13317 0.13889 0.14184 0.15002 0.15527 0.15790 0.16393 0.17318 0.18722 0.19061 0.19610 0.20062 0.21022 0.21897 0.22152 0.23639 0.26283 0.26661 0.27086 0.27381 0.28157 0.28487 0.29073 0.30380 0.30968 0.32115 0.32603 0.32917 0.34648 0.34974 0.35866 0.36888 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85935 0.94571 0.88751 1.06529 1.19698 1.18129 0.25186 0.38756 0.38567 1.13242 0.85928 0.96668 0.84040 1.21444 1.15252 1.05704 0.42332 0.40481 0.21879 1.15922 0.83108 0.82947 0.72178 0.99423 1.12912 0.96745 0.19716 0.38547 0.12651 1.17450 0.81409 0.75336 0.52259 0.76398 0.86266 0.90511 0.02731 0.06401 0.06964 1.17428 0.81420 0.72447 0.73136 0.79629 0.90692 0.94406 0.07609 0.16270 0.26316 1.17438 0.81399 0.75933 0.34808 0.86347 0.87621 0.86049 -0.03138 -0.10176 -0.04331 1.17421 0.81428 0.72783 0.68329 0.90213 0.93435 0.89353 0.17815 0.23120 0.16626 1.17420 0.81433 0.72760 0.67521 0.92545 0.87400 0.93579 0.21651 0.13018 0.23315 1.17436 0.81401 0.75381 0.54847 0.88320 0.87902 0.86666 0.17377 0.06585 0.21245 1.17437 0.81404 0.75279 0.53615 0.86948 0.89689 0.86286 0.11180 0.20778 0.20275 1.17445 0.81431 0.80283 0.11995 0.82818 0.80643 0.86676 0.08424 0.11405 0.09201 1.17439 0.81411 0.75614 0.51159 0.86457 0.89626 0.86010 0.04891 0.16574 0.14545 1.17439 0.81413 0.75655 0.50452 0.87651 0.87998 0.86452 0.16214 0.02717 0.16416 1.17439 0.81415 0.75604 0.51879 0.87663 0.89167 0.85213 0.15005 0.12562 0.08235 0.51148 0.25749 0.50215 0.24411 0.51144 0.26014 0.51235 0.27878 0.51148 0.25407 0.51072 0.26332 0.51220 0.27305 0.50901 0.23134 0.51055 0.26498 0.49344 0.20049 0.51350 0.21153 0.52029 0.24271 0.51931 0.24890 0.51969 0.25082 0.51942 0.24764 -0.2558 -0.6533 1.9708 2.0920 -74.7750 -78.8627 -84.7337 -2.5726 -1.7755 4.6152 4.6822 0.5944 -5.2766 -2.5726 -1.7755 4.6152 13.6510 13.7838 -2.9758 -12.8751 -21.1065 10.4558 -14.6984 6.6593 -6.0080 -4.4938 -3640.5793 -765.5299 -432.1216 153.7201 -57.8731 121.3996 -29.0496 48.9198 -24.7809 -728.9895 -708.3551 -187.7015 4.6918 15.0960 31.7530 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366044 0.000000 2.270259 2.351846 0.000000 1.503472 2.803262 3.657728 0.000000 3.673302 2.910452 1.468310 4.949394 0.000000 4.649990 4.098083 2.499831 5.972950 1.526561 0.000000 2.409461 4.213629 4.639798 1.530581 6.036343 7.051677 0.000000 2.478223 3.284494 4.324013 1.535651 5.505883 6.266181 2.570726 0.000000 4.718691 4.336960 3.006428 5.923514 2.561156 1.418359 7.047751 5.879555 0.000000 5.915631 5.369811 3.688502 7.290727 2.552694 1.416375 8.291253 7.663471 2.441432 0.000000 1.407231 1.260803 1.378395 2.467840 2.492844 3.628489 3.680048 3.169122 3.874025 4.914584 0.000000 6.009834 5.716360 4.368537 7.194376 3.859642 2.457604 8.269620 7.011409 1.411848 2.820608 5.261563 0.000000 6.993308 6.537726 4.867042 8.360318 3.856878 2.459598 9.356499 8.566778 2.823817 1.414093 6.072398 2.444635 0.000000 7.037066 6.687164 5.145016 8.322064 4.371081 2.844830 9.350382 8.285917 2.451157 2.449435 6.220146 1.415385 1.413352 0.000000 2.110963 2.458977 3.878834 1.106107 4.981725 6.178017 2.190449 2.175706 6.283907 7.465729 2.561012 7.622894 8.626841 8.699161 0.000000 3.882588 2.404508 2.064679 4.915797 1.106452 2.180413 6.173257 5.363599 2.965321 3.194602 2.508350 4.263348 4.427952 4.861727 4.757956 0.000000 4.243389 3.566099 2.124822 5.532994 1.108436 2.166244 6.475746 6.303583 3.459056 2.628001 3.155443 4.620630 4.038558 4.855660 5.473115 1.780528 0.000000 3.389471 4.876691 5.634235 2.171440 6.989575 8.031792 1.105054 2.840828 7.979470 9.303010 4.557003 9.196757 10.370411 10.326331 2.550416 7.018933 7.444241 0.000000 2.641143 4.405999 4.622739 2.181974 5.977568 7.105515 1.103376 3.522705 7.308349 8.241649 3.806982 8.572993 9.385681 9.536624 2.523907 6.185828 6.230954 1.792634 0.000000 2.665325 4.798050 4.811450 2.180939 6.268801 7.096581 1.104450 2.822676 6.963506 8.315397 4.060710 8.074988 9.270858 9.167091 3.106848 6.547192 6.759353 1.791831 1.791307 0.000000 3.442345 4.076892 5.370920 2.177811 6.524393 7.329134 2.839205 1.105750 6.931847 8.730568 4.144586 8.042042 9.639720 9.338441 2.543973 6.297622 7.294267 2.662219 3.848586 3.189483 0.000000 2.750521 2.754230 4.078281 2.182729 5.041988 5.735341 3.519238 1.102958 5.290635 7.149189 2.929038 6.414545 8.020357 7.706599 2.488581 4.740200 5.928303 3.841396 4.349126 3.828522 1.788459 0.000000 2.723263 3.981639 4.492315 2.183895 5.739239 6.288980 2.826116 1.104762 5.740130 7.665669 3.586264 6.740327 8.445104 8.043487 3.095654 5.763979 6.582325 3.200741 3.827753 2.628483 1.792201 1.799423 0.000000 2.355827 3.230221 1.020711 3.857165 2.166528 2.818210 4.557974 4.574067 3.233272 3.851953 2.062829 4.448019 4.920539 5.169699 4.290338 2.997512 2.605375 5.626908 4.487341 4.529439 5.641968 4.524626 4.537568 0.000000 4.024878 3.714698 2.762531 5.084279 2.759426 2.175999 6.263822 4.876606 1.096353 3.433572 3.286101 2.179837 3.920167 3.445296 5.495222 2.979963 3.815302 7.134827 6.649124 6.182096 5.908619 4.262909 4.726348 3.064573 0.000000 6.235316 5.628774 3.973467 7.617855 2.751990 2.178342 8.556270 8.172576 3.436949 1.097481 5.206468 3.918076 2.178068 3.441834 7.691499 3.381651 2.366684 9.573126 8.371308 8.659874 9.223018 7.702790 8.263018 4.149236 4.340814 0.000000 6.387729 6.198211 5.047492 7.446702 4.735448 3.448091 8.513484 7.048263 2.175809 3.916559 5.771416 1.095956 3.438572 2.180130 7.953761 5.053668 5.588875 9.382950 8.938331 8.240809 8.025882 6.443159 6.670331 5.096502 2.508321 5.014029 0.000000 7.968513 7.502984 5.799505 9.362339 4.729788 3.449453 10.318805 9.629264 3.919659 2.178251 7.044129 3.439522 1.095855 2.179369 9.603515 5.298722 4.717416 11.349243 10.284615 10.233492 10.705381 9.094222 9.512197 5.814389 5.016004 2.504574 4.346678 0.000000 8.036019 7.732320 6.210912 9.300612 5.466789 3.940566 10.308276 9.180744 3.444320 3.443503 7.268812 2.182763 2.180967 1.095737 9.717714 5.935289 5.930478 11.276759 10.528082 10.065442 10.218304 8.596977 8.870792 6.186677 4.351165 4.347712 2.513686 2.513433 0.000000 1.7791089 0.2576205 0.2444663 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5858 LenP2D= 19343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.02D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.246441499724 -632.262925641511 -0.016484141787 -632.460123584236 -0.197197942725 -632.432099933123 0.028023651113 -632.549648294900 -0.117548361777 -632.562772388805 -0.013124093905 -632.563194908102 -0.000422519297 -632.563283440466 -0.000088532364 -632.563287639367 -0.000004198900 -632.563277759840 0.000009879527 -632.563277450927 0.000000308913 -632.563278065938 -0.000000615011 -632.563278104149 -0.000000038211 -632.563278122238 -0.000000018090 -632.563278123194 -0.000000000955 -632.563278123223 -0.000000000030 -632.563278123242 -0.000000000019 -632.563278123 17 6.299817497110e+02 -3.216025608375e+03 1.083088138725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00653754e-01 -2.57035946e-01 7.75386654e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002845804 0.000252593 0.015798395 -0.006313433 -0.003180854 -0.064136580 -0.006740957 -0.006375061 -0.014419015 0.000310199 0.003416364 0.003894677 0.004915828 0.016702327 -0.004751964 0.005171493 0.010909675 -0.001419408 0.008363637 0.000432044 0.002350474 -0.004613132 -0.006256637 -0.009469178 0.005875019 -0.003237372 -0.008102730 -0.001479355 0.002739472 0.003387018 -0.004012169 0.019760420 0.059134539 0.000595701 -0.008328420 -0.005868865 -0.007517436 0.000502872 0.008416789 -0.007510267 -0.007537016 0.001038019 0.000531721 -0.004697722 0.002288540 0.002989154 -0.003937020 0.010026529 0.000050613 -0.005555275 -0.001412957 0.005066356 -0.003122195 -0.002795947 0.000937742 0.004078817 -0.000925097 -0.003614505 -0.003397032 0.001300086 0.006076877 -0.002943472 -0.002068024 -0.000183742 0.001078153 -0.001828390 -0.000123077 -0.000360664 0.006396017 0.004899275 -0.000221497 0.000624791 0.000834214 0.000921687 -0.001281308 0.000306229 0.005422642 0.002980917 -0.000127940 -0.003635164 -0.002970758 -0.003788050 0.000099792 0.003384201 -0.003745799 -0.003531459 0.000429228 0.064136580 0.010897689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.574196859537 -632.574214046904 -0.000017187367 -632.574214075865 -0.000000028961 -632.574214103542 -0.000000027677 -632.574214119344 -0.000000015802 -632.574214120465 -0.000000001120 -632.574214120542 -0.000000000077 -632.574214120569 -0.000000000027 -632.574214121 8 6.294016234347e+02 -3.154668273531e+03 1.052731170562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -18.788465 -18.737777 -14.026431 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57.395196 57.414379 57.410561 57.406115 57.401097 57.373356 57.396827 57.386121 57.396137 57.381345 80.074291 105.846771 105.845617 6.294016234347D+02 PT2754.100S Tue Dec 5 22:02:02 2017 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293564 -0.269688 -0.341488 0.042747 -0.593536 0.480517 -0.705246 -0.706431 -0.371606 -0.428913 0.296788 -0.237265 -0.224072 -0.241833 0.231026 0.253731 0.228429 0.208867 0.234447 0.225957 0.214756 0.259651 0.224462 0.306075 0.274966 0.236993 0.231791 0.229499 0.232942 0.00000 -9.94066 -9.91938 -9.91014 -9.90950 -9.90929 -9.90895 -9.90690 -9.88859 -9.88457 -0.99574 -0.91564 -0.85094 -0.77903 -0.71870 -0.69565 -0.67697 -0.63143 -0.62338 -0.56014 -0.54848 -0.53376 -0.51970 -0.48460 -0.46457 -0.43426 -0.41877 -0.40645 -0.40344 -0.39544 -0.38245 -0.37625 -0.37470 -0.35878 -0.35388 -0.34600 -0.34184 -0.32151 -0.31674 -0.31187 -0.30672 -0.30153 -0.28581 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41.54314 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 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 -18.78846 -18.73778 -14.02643 -10.03708 -9.95721 -9.94066 -9.91938 -9.91014 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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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85933 0.94711 0.90136 1.01889 1.22107 1.17815 0.22780 0.42657 0.40420 1.13251 0.85921 0.97167 0.85350 1.24856 1.10877 1.02815 0.43864 0.40385 0.25261 1.15910 0.83124 0.81990 0.69920 0.97964 1.14093 1.00699 0.15306 0.39443 0.19536 1.17452 0.81409 0.75102 0.53058 0.70648 0.93453 0.87858 0.01936 0.09730 0.04834 1.17426 0.81420 0.72717 0.69790 0.81238 0.88792 0.95667 0.06571 0.15917 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.316864 -0.297491 -0.379855 0.045198 -0.516014 0.475776 -0.686727 -0.683283 -0.369986 -0.440767 0.303486 -0.222366 -0.216520 -0.241476 0.233142 0.265231 0.225791 0.207213 0.231444 0.220887 0.210173 0.254160 0.215705 0.321791 0.246385 0.231620 0.226869 0.226909 0.229569 0.00000 -1.68983348e-01 -3.32118257e-01 7.85970125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4295 -0.8442 1.9977 2.2109 -70.3876 -78.7429 -88.5253 -4.1032 -0.1001 5.2753 8.8310 0.4758 -9.3067 -4.1032 -0.1001 5.2753 11.9674 19.3339 -16.6768 -14.1590 -10.4433 3.8073 2.2539 5.1869 -4.8993 -1.4000 -4547.8768 -627.6686 -355.0121 170.5227 -6.7255 190.6078 -26.1122 116.0579 -33.6445 -906.4421 -959.5519 -169.7045 31.4494 34.7563 45.4043 0 -632.5742141 8.976E-9 1.241E-5 6.5656153,0.3537093,-6.9193246,-3.0506463,-0.0744267,3.9220352 C01 [X(C11H15N1O2)] 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-0.000003131 -0.000005893 0.000000894 0.000006653 -0.000002965 0.000004689 0.000000573 -0.000004045 0.000002134 -0.000000310 178.12319999999994 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000220421 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21060.inp" -scrdir="/scratch/" chk=000220421-Freq.chk nprocshared=4 mem=3GB #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 000220421 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000033 0.071909 0.019348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.042682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.9612470736 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366044 0.000000 2.270259 2.351847 0.000000 1.503471 2.803262 3.657728 0.000000 3.673303 2.910452 1.468310 4.949394 0.000000 4.649990 4.098082 2.499831 5.972950 1.526561 0.000000 2.409461 4.213629 4.639798 1.530581 6.036344 7.051676 0.000000 2.478223 3.284494 4.324014 1.535651 5.505884 6.266181 2.570725 0.000000 4.718691 4.336960 3.006428 5.923513 2.561156 1.418359 7.047751 5.879555 0.000000 5.915631 5.369811 3.688501 7.290726 2.552694 1.416375 8.291253 7.663472 2.441432 0.000000 1.407231 1.260803 1.378395 2.467840 2.492845 3.628488 3.680048 3.169122 3.874025 4.914584 0.000000 6.009834 5.716360 4.368537 7.194376 3.859642 2.457604 8.269620 7.011410 1.411848 2.820608 5.261563 0.000000 6.993308 6.537726 4.867042 8.360318 3.856878 2.459598 9.356499 8.566778 2.823818 1.414093 6.072398 2.444635 0.000000 7.037067 6.687164 5.145016 8.322064 4.371081 2.844830 9.350382 8.285918 2.451158 2.449436 6.220146 1.415385 1.413353 0.000000 2.110963 2.458977 3.878834 1.106108 4.981725 6.178016 2.190450 2.175707 6.283907 7.465728 2.561012 7.622894 8.626841 8.699161 0.000000 3.882589 2.404508 2.064679 4.915797 1.106452 2.180412 6.173258 5.363599 2.965321 3.194601 2.508351 4.263348 4.427952 4.861728 4.757956 0.000000 4.243389 3.566099 2.124822 5.532994 1.108436 2.166244 6.475745 6.303583 3.459056 2.628001 3.155443 4.620630 4.038558 4.855660 5.473115 1.780528 0.000000 3.389471 4.876692 5.634235 2.171441 6.989576 8.031792 1.105055 2.840828 7.979471 9.303010 4.557003 9.196757 10.370411 10.326331 2.550416 7.018934 7.444242 0.000000 2.641142 4.405999 4.622739 2.181974 5.977568 7.105515 1.103376 3.522704 7.308348 8.241649 3.806982 8.572993 9.385681 9.536623 2.523907 6.185828 6.230954 1.792634 0.000000 2.665325 4.798050 4.811450 2.180939 6.268801 7.096580 1.104450 2.822676 6.963506 8.315397 4.060709 8.074988 9.270858 9.167091 3.106849 6.547192 6.759352 1.791832 1.791307 0.000000 3.442344 4.076891 5.370920 2.177811 6.524393 7.329134 2.839204 1.105750 6.931847 8.730568 4.144586 8.042042 9.639720 9.338442 2.543973 6.297623 7.294267 2.662218 3.848585 3.189483 0.000000 2.750521 2.754230 4.078282 2.182729 5.041988 5.735341 3.519238 1.102958 5.290635 7.149189 2.929038 6.414545 8.020357 7.706599 2.488581 4.740200 5.928302 3.841396 4.349126 3.828523 1.788459 0.000000 2.723263 3.981638 4.492315 2.183895 5.739239 6.288980 2.826116 1.104763 5.740130 7.665669 3.586264 6.740327 8.445104 8.043487 3.095654 5.763979 6.582325 3.200742 3.827753 2.628484 1.792201 1.799423 0.000000 2.355827 3.230222 1.020711 3.857165 2.166528 2.818210 4.557974 4.574067 3.233272 3.851953 2.062829 4.448020 4.920539 5.169699 4.290338 2.997513 2.605375 5.626908 4.487340 4.529439 5.641968 4.524627 4.537568 0.000000 4.024878 3.714698 2.762532 5.084279 2.759427 2.175999 6.263821 4.876606 1.096353 3.433573 3.286101 2.179837 3.920168 3.445297 5.495222 2.979964 3.815302 7.134827 6.649124 6.182096 5.908619 4.262909 4.726347 3.064573 0.000000 6.235316 5.628774 3.973466 7.617854 2.751989 2.178341 8.556270 8.172576 3.436948 1.097480 5.206468 3.918076 2.178067 3.441834 7.691498 3.381651 2.366684 9.573126 8.371307 8.659874 9.223017 7.702789 8.263017 4.149236 4.340814 0.000000 6.387729 6.198211 5.047492 7.446702 4.735448 3.448091 8.513485 7.048264 2.175809 3.916559 5.771417 1.095956 3.438571 2.180129 7.953761 5.053668 5.588875 9.382950 8.938331 8.240809 8.025883 6.443160 6.670331 5.096503 2.508321 5.014028 0.000000 7.968514 7.502984 5.799505 9.362339 4.729788 3.449454 10.318805 9.629265 3.919660 2.178252 7.044129 3.439522 1.095855 2.179369 9.603515 5.298722 4.717417 11.349244 10.284615 10.233493 10.705382 9.094222 9.512197 5.814389 5.016004 2.504574 4.346678 0.000000 8.036019 7.732320 6.210912 9.300612 5.466789 3.940567 10.308275 9.180744 3.444320 3.443504 7.268813 2.182762 2.180968 1.095737 9.717714 5.935289 5.930478 11.276759 10.528081 10.065442 10.218304 8.596977 8.870792 6.186677 4.351164 4.347712 2.513686 2.513433 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,14,12,13,9,10,5,4,6,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s6;s6;s1s2s3;s9;s10;s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7791088 0.2576205 0.2444663 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= 6555 NPrTT= 33235 LenC2= 5858 LenP2D= 19343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.02D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.262026069570 -632.223605460759 0.038420608811 -632.447477635909 -0.223872175150 -632.415652259394 0.031825376515 -632.538672072565 -0.123019813170 -632.573695381654 -0.035023309090 -632.574089208299 -0.000393826645 -632.574261671893 -0.000172463594 -632.574266502486 -0.000004830593 -632.574210663274 0.000055839212 -632.574210105401 0.000000557873 -632.574211013292 -0.000000907891 -632.574211018832 -0.000000005540 -632.574211028362 -0.000000009529 -632.574211029283 -0.000000000922 -632.574211029362 -0.000000000079 -632.574211029375 -0.000000000012 -632.574211029 17 6.294016673343e+02 -3.154668314853e+03 1.052731189416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148999. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.44D+02 7.38D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 6.55D+01 3.06D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 2.00D-01 5.46D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 6.47D-05 7.48D-04. 52 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.15D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 8.50D-13 9.08D-08. 3 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 3.91D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 406 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.222 2.509 123.640 9.801 1.794 87.950 274.648 5.620 229.226 31.476 1.038 161.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1133.800S Tue Dec 5 22:06:54 2017 -18.78846 -18.73777 -14.02643 -10.03708 -9.95721 -9.94067 -9.91937 -9.91014 -9.90950 -9.90929 -9.90895 -9.90690 -9.88859 -9.88458 -0.99574 -0.91564 -0.85093 -0.77903 -0.71870 -0.69565 -0.67697 -0.63143 -0.62338 -0.56014 -0.54848 -0.53376 -0.51970 -0.48460 -0.46458 -0.43426 -0.41877 -0.40645 -0.40344 -0.39544 -0.38245 -0.37625 -0.37470 -0.35878 -0.35388 -0.34600 -0.34184 -0.32151 -0.31674 -0.31187 -0.30672 -0.30153 -0.28581 -0.24003 -0.23240 -0.22952 -0.22092 -0.21080 -0.04302 -0.04092 0.00108 0.05746 0.08107 0.08805 0.09251 0.09593 0.10848 0.11576 0.12144 0.12841 0.12941 0.13969 0.14872 0.15251 0.15398 0.15817 0.16844 0.17568 0.18243 0.19078 0.19219 0.20017 0.21228 0.21518 0.23014 0.25137 0.26408 0.26774 0.26950 0.27661 0.27961 0.28904 0.29316 0.30534 0.31022 0.32842 0.33206 0.33493 0.34670 0.35524 0.35829 0.36836 0.36901 0.37545 0.38340 0.38915 0.39800 0.40828 0.41785 0.42281 0.42935 0.44751 0.46270 0.47285 0.47649 0.49074 0.50750 0.51656 0.56827 0.59725 0.59872 0.61701 0.62462 0.64137 0.65725 0.69687 0.72837 0.75611 0.76686 0.80194 0.81483 0.82313 0.84098 0.88033 0.88577 0.90513 0.90973 0.94342 0.94738 0.96418 0.97315 1.01135 1.02181 1.04248 1.05887 1.06912 1.09397 1.09601 1.12115 1.12476 1.14268 1.16802 1.18034 1.23997 1.24908 1.27754 1.30872 1.36092 1.44939 1.47252 1.66755 1.73450 22.29997 22.37911 22.48737 22.52638 22.55279 22.61292 22.62793 22.63306 22.65435 22.67940 22.77225 31.48640 41.53269 41.54314 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.316856 -0.297502 -0.379943 0.045238 -0.515929 0.475805 -0.686737 -0.683399 -0.370012 -0.440809 0.303543 -0.222333 -0.216502 -0.241503 0.233143 0.265226 0.225791 0.207223 0.231450 0.220898 0.210201 0.254185 0.215723 0.321787 0.246385 0.231600 0.226850 0.226889 0.229588 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 O O N C C C C C C C C C C C -0.316856 -0.297502 -0.058156 0.278381 -0.024912 0.475805 -0.027166 -0.003289 -0.123627 -0.209209 0.303543 0.004517 0.010386 -0.011915 0.00000 -1.73041700e-01 1.86102001e-01 -8.31841936e-01 1.81222441e+02 2.50896392e+00 1.23639928e+02 9.80091790e+00 1.79383688e+00 8.79502223e+01 -8.1008 -1.9417 -0.0004 0.0005 0.0006 8.1737 22.8397 26.7638 39.8911 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 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