Gaussian 09 GINC-KIMIK2131 CBGUSER 000091892 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16650.inp" -scrdir="/scratch/" chk=000091892.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 000091892 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 12 13 3 22 23 4 5 6 7 14 15 16 17 18 19 20 21 8 9 10 24 11 25 12 26 12 27 28 29 30 1.361 1.4268 1.4736 1.0197 1.0196 1.5515 1.5348 1.5347 1.5115 1.1002 1.0999 1.0951 1.0971 1.0962 1.0951 1.097 1.0962 1.3849 1.3849 1.3949 1.086 1.3949 1.0862 1.3949 1.0866 1.395 1.0847 1.0949 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 3 3 22 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 1 1 1 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 22 23 23 4 5 6 5 6 6 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 10 24 24 11 25 25 12 26 26 12 27 27 10 11 11 28 29 30 29 30 30 117.0787 110.069 109.8426 106.1259 107.7754 107.175 107.1521 112.3206 112.3252 109.8036 116.3184 109.5202 109.5235 107.9735 108.374 104.4652 111.5578 111.4111 111.513 106.6273 107.9959 107.4973 111.5306 111.4304 111.4048 106.7454 107.958 107.5433 119.3054 119.2499 121.4447 119.2858 121.3228 119.3913 119.2764 121.2857 119.4378 119.9931 119.6731 120.3337 120.0028 116.1677 123.8295 119.9797 120.0231 119.9972 107.1699 111.5463 111.5534 106.9719 106.9806 112.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 12 12 12 22 22 22 23 23 23 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 14 14 15 15 4 4 9 9 4 4 8 8 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 28 29 30 4 5 6 4 5 6 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 1 11 1 11 1 10 1 10 -179.9988 -0.0324 -179.9814 63.2448 -63.1933 178.4681 57.3683 -60.4395 61.9677 -59.1322 -176.9399 -177.8298 -55.1046 58.9053 -60.001 62.7241 176.7341 64.3669 -172.9079 -58.898 -174.2305 -55.1924 64.9197 67.5853 -173.3766 -53.2644 -58.1667 60.8714 -179.0165 174.7931 55.6107 -64.4995 -67.0346 173.783 53.6728 58.7148 -60.4676 179.4223 -89.9711 89.9992 146.4993 -33.5304 33.8887 -146.141 179.9832 -0.1614 0.0136 179.869 -179.9718 0.1799 -0.0022 -179.8505 -0.0121 179.9605 -179.8704 0.1022 -0.0107 -179.9745 179.8405 -0.1234 179.9659 -0.0005 -0.0065 -179.9729 -179.9544 0.012 0.0065 179.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5890 LenP2D= 20045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.23D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00329 0.00338 0.00461 0.00683 0.01337 0.01591 0.02151 0.02156 0.02157 0.02165 0.02184 0.02207 0.02217 0.02229 0.02266 0.02498 0.04012 0.04351 0.05259 0.05370 0.05416 0.05495 0.05595 0.05620 0.06462 0.09195 0.10184 0.10691 0.13174 0.14469 0.15308 0.15618 0.15897 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16056 0.16089 0.16236 0.16457 0.16575 0.21365 0.22033 0.22325 0.23850 0.24290 0.25244 0.26800 0.28732 0.29043 0.30210 0.30985 0.32300 0.33669 0.33734 0.34024 0.34060 0.34112 0.34134 0.34207 0.34248 0.34283 0.34316 0.34485 0.35210 0.35244 0.35278 0.35846 0.40428 0.42430 0.43764 0.44125 0.44402 0.46152 0.46942 0.48069 0.48711 0.56033 RFO step: Lambda=-2.00075503D-07. 1 2 0.00094078 0.00000083 0.00000091 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65813 2.76607 2.82217 1.94334 1.94414 2.96699 2.93946 2.91988 2.87281 2.09798 2.08982 2.08830 2.09158 2.09300 2.08475 2.09307 2.08671 2.68935 2.67644 2.65810 2.07203 2.67320 2.07332 2.67819 2.06814 2.67615 2.06803 2.07878 2.09343 2.09355 2.04834 1.96460 1.96766 1.93169 1.84127 1.95801 1.87020 1.93389 1.94128 1.91744 2.03122 1.87045 1.85304 1.90850 1.93007 1.86241 1.95250 1.92185 1.93117 1.88640 1.88552 1.88436 1.94101 1.92673 1.92309 1.88239 1.90347 1.88579 2.11219 2.12211 2.04884 2.12289 2.08118 2.07907 2.12961 2.07963 2.07393 2.09157 2.12127 2.07032 2.08174 2.08600 2.11542 2.01390 2.17764 2.09162 1.83567 1.94430 1.94443 1.91365 1.91380 1.91062 -3.13622 -0.00283 -3.13585 1.07541 -1.06366 -3.02390 1.15202 -0.95381 1.05900 -1.04827 3.12909 3.11027 -1.03131 0.95417 -1.04995 1.09166 3.07713 1.08827 -3.05331 -1.06783 3.13121 -1.05391 1.02788 1.07834 -3.10677 -1.02499 -1.07369 1.02438 3.10617 -3.11005 1.08435 -0.99719 -1.10594 3.08846 1.00692 1.04174 -1.04704 -3.12858 -1.54935 1.60192 2.61222 -0.51970 0.56638 -2.56554 3.13746 -0.01404 -0.01342 3.11827 -3.13732 0.01058 0.01361 -3.12167 0.00332 3.13743 -3.12838 0.00573 -0.00367 -3.13729 3.13163 -0.00199 3.14095 0.00712 0.00662 -3.12721 -3.14000 -0.00695 -0.00653 3.12653 -0.00016 -0.00017 -0.00005 -0.00002 -0.00002 -0.00009 0.00005 0.00001 0.00008 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00004 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00019 -0.00013 0.00002 0.00003 -0.00017 0.00016 -0.00004 0.00023 0.00005 0.00008 0.00007 0.00008 0.00004 0.00006 0.00004 0.00004 -0.00001 0.00010 0.00017 -0.00002 0.00018 -0.00003 0.00000 0.00005 0.00008 0.00009 0.00013 -0.00001 0.00000 0.00022 0.00022 0.00028 0.00011 0.00013 0.00003 0.00002 -0.00006 0.00001 -0.00012 -0.00002 0.00015 0.00017 -0.00001 -0.00010 -0.00020 0.00021 -0.00002 -0.00002 -0.00011 -0.00008 0.00001 -0.00004 0.00007 0.00017 -0.00005 -0.00014 -0.00002 -0.00005 -0.00002 0.00007 -0.00005 0.00014 -0.00009 -0.00008 0.00014 -0.00005 0.00007 -0.00016 0.00009 0.00006 -0.00020 0.00014 0.00010 -0.00004 -0.00006 0.00015 0.00003 0.00001 -0.00017 -0.00017 0.00013 -0.00006 -0.00003 0.00000 0.00010 -0.00011 0.00127 0.00124 0.00136 0.00070 0.00067 0.00079 0.00032 0.00042 0.00034 0.00040 0.00049 0.00041 0.00022 0.00031 0.00023 0.00087 0.00086 0.00085 0.00074 0.00072 0.00071 0.00084 0.00082 0.00081 -0.00085 -0.00081 -0.00093 -0.00068 -0.00064 -0.00076 -0.00083 -0.00078 -0.00091 0.00015 0.00014 -0.00003 -0.00004 0.00028 0.00027 0.00007 0.00010 0.00008 0.00011 -0.00010 -0.00015 -0.00011 -0.00016 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00009 0.00003 -0.00007 -0.00010 -0.00006 -0.00009 0.00004 0.00008 0.00009 0.00013 -0.00020 -0.00032 -0.00023 -0.00014 -0.00013 -0.00020 0.00012 0.00006 0.00013 -0.00003 -0.00004 -0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00004 0.00002 -0.00011 0.00002 -0.00005 -0.00002 0.00004 -0.00003 -0.00010 0.00010 0.00010 -0.00013 0.00012 0.00020 0.00030 0.00002 -0.00010 0.00004 0.00004 0.00006 -0.00005 0.00008 0.00004 0.00013 -0.00011 -0.00015 0.00002 -0.00004 -0.00019 -0.00002 0.00023 0.00002 0.00002 -0.00001 -0.00007 0.00015 0.00003 -0.00005 -0.00004 0.00010 0.00006 -0.00016 0.00014 0.00002 -0.00016 0.00008 -0.00002 -0.00005 -0.00003 -0.00005 0.00007 0.00005 0.00010 -0.00015 0.00005 0.00002 -0.00008 -0.00023 0.00015 0.00020 0.00005 0.00004 -0.00021 -0.00005 -0.00019 -0.00008 -0.00008 -0.00006 0.00161 0.00161 0.00171 0.00094 0.00094 0.00104 0.00051 0.00045 0.00055 0.00042 0.00037 0.00046 0.00043 0.00037 0.00047 -0.00005 0.00008 -0.00002 -0.00003 0.00010 -0.00001 -0.00010 0.00003 -0.00008 0.00059 0.00062 0.00062 0.00067 0.00069 0.00070 0.00072 0.00075 0.00075 0.00014 0.00046 0.00012 0.00044 0.00025 0.00057 0.00020 0.00021 -0.00011 -0.00010 -0.00017 -0.00023 0.00014 0.00008 0.00002 0.00006 0.00001 0.00005 -0.00008 -0.00007 -0.00002 0.00000 -0.00008 0.00005 -0.00012 0.00001 0.00013 -0.00001 0.00011 -0.00003 -0.00041 -0.00051 -0.00036 -0.00012 -0.00010 -0.00038 0.00029 0.00002 0.00036 0.00003 0.00004 0.00001 0.00003 0.00005 0.00004 0.00004 0.00006 -0.00004 0.00008 0.00014 0.00000 0.00007 -0.00001 -0.00005 0.00003 0.00012 0.00006 0.00003 0.00009 0.00009 0.00009 0.00035 0.00047 0.00042 0.00015 -0.00008 0.00006 -0.00002 0.00007 -0.00017 0.00006 0.00019 0.00030 -0.00012 -0.00025 -0.00018 0.00017 -0.00021 -0.00004 0.00012 -0.00006 0.00003 -0.00005 -0.00001 0.00032 -0.00003 -0.00019 -0.00006 0.00005 0.00005 -0.00009 0.00009 0.00017 -0.00026 -0.00001 0.00011 -0.00011 0.00005 -0.00021 0.00016 0.00011 -0.00010 -0.00001 0.00015 -0.00001 -0.00014 -0.00008 0.00018 0.00021 -0.00012 -0.00013 -0.00007 -0.00011 -0.00022 -0.00008 0.00002 -0.00017 0.00288 0.00285 0.00307 0.00164 0.00161 0.00182 0.00084 0.00087 0.00089 0.00083 0.00086 0.00088 0.00065 0.00068 0.00070 0.00083 0.00094 0.00082 0.00070 0.00081 0.00070 0.00074 0.00085 0.00074 -0.00026 -0.00019 -0.00031 -0.00001 0.00006 -0.00006 -0.00010 -0.00003 -0.00015 0.00029 0.00060 0.00009 0.00040 0.00053 0.00085 0.00027 0.00031 -0.00003 0.00001 -0.00026 -0.00039 0.00004 -0.00008 0.00004 0.00007 0.00000 0.00003 -0.00005 -0.00009 0.00007 0.00004 -0.00016 -0.00005 -0.00018 -0.00008 0.00017 0.00006 0.00020 0.00009 2.65773 2.76556 2.82181 1.94322 1.94404 2.96661 2.93975 2.91990 2.87317 2.09800 2.08986 2.08831 2.09161 2.09305 2.08478 2.09310 2.08677 2.68931 2.67652 2.65824 2.07203 2.67326 2.07331 2.67814 2.06817 2.67627 2.06809 2.07881 2.09352 2.09365 2.04843 1.96494 1.96813 1.93211 1.84142 1.95794 1.87026 1.93387 1.94135 1.91727 2.03128 1.87063 1.85334 1.90838 1.92982 1.86223 1.95266 1.92164 1.93113 1.88651 1.88546 1.88440 1.94096 1.92672 1.92341 1.88237 1.90328 1.88573 2.11224 2.12215 2.04875 2.12297 2.08135 2.07882 2.12960 2.07975 2.07382 2.09162 2.12107 2.07048 2.08184 2.08590 2.11541 2.01406 2.17762 2.09148 1.83559 1.94448 1.94465 1.91353 1.91367 1.91055 -3.13633 -0.00304 -3.13593 1.07543 -1.06383 -3.02101 1.15487 -0.95074 1.06064 -1.04666 3.13091 3.11111 -1.03044 0.95505 -1.04913 1.09252 3.07800 1.08892 -3.05262 -1.06714 3.13203 -1.05297 1.02870 1.07904 -3.10596 -1.02429 -1.07295 1.02523 3.10690 -3.11031 1.08416 -0.99750 -1.10595 3.08852 1.00685 1.04164 -1.04707 -3.12873 -1.54906 1.60252 2.61231 -0.51930 0.56691 -2.56469 3.13772 -0.01373 -0.01345 3.11828 -3.13758 0.01020 0.01365 -3.12176 0.00336 3.13750 -3.12838 0.00576 -0.00373 -3.13738 3.13170 -0.00195 3.14080 0.00707 0.00644 -3.12729 -3.13983 -0.00689 -0.00632 3.12662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000026 0.004018 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.904631e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 12 13 3 22 23 4 5 6 7 14 15 16 17 18 19 20 21 8 9 10 24 11 25 12 26 12 27 28 29 30 1.4066 1.4637 1.4934 1.0284 1.0288 1.5701 1.5555 1.5451 1.5202 1.1102 1.1059 1.1051 1.1068 1.1076 1.1032 1.1076 1.1042 1.4231 1.4163 1.4066 1.0965 1.4146 1.0972 1.4172 1.0944 1.4162 1.0944 1.1 1.1078 1.1079 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 3 3 22 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 1 1 1 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 22 23 23 4 5 6 5 6 6 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 10 24 24 11 25 25 12 26 26 12 27 27 10 11 11 28 29 30 29 30 30 117.3615 112.563 112.7386 110.6774 105.4969 112.1859 107.1544 110.8036 111.2272 109.8611 116.3801 107.1686 106.1712 109.3491 110.585 106.7082 111.8698 110.1141 110.6481 108.0827 108.0325 107.966 111.2116 110.3935 110.1847 107.8531 109.0609 108.0479 121.0198 121.5879 117.3901 121.6324 119.243 119.1222 122.0177 119.1541 118.8272 119.8384 121.5399 118.6204 119.2747 119.5189 121.2048 115.3882 124.7693 119.8408 105.1762 111.4001 111.4079 109.6442 109.6528 109.4705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 12 12 12 22 22 22 23 23 23 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 14 14 15 15 4 4 9 9 4 4 8 8 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 28 29 30 4 5 6 4 5 6 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 1 11 1 11 1 10 1 -179.6924 -0.162 -179.6707 61.6164 -60.9434 -173.2566 66.0059 -54.6491 60.6761 -60.0613 179.2836 178.2054 -59.0895 54.6697 -60.1578 62.5473 176.3065 62.3533 -174.9416 -61.1824 179.4049 -60.3845 58.8932 61.7843 -178.0051 -58.7274 -61.5181 58.6925 177.9703 -178.1928 62.1287 -57.1348 -63.3659 176.9555 57.692 59.6875 -59.991 -179.2545 -88.7711 91.783 149.6692 -29.7766 32.4512 -146.9946 179.763 -0.8046 -0.7687 178.6638 -179.755 0.6064 0.7799 -178.8587 0.19 179.7615 -179.2431 0.3284 -0.2105 -179.7535 179.4293 -0.1138 179.9634 0.4082 0.3794 -179.1758 -179.909 -0.3982 -0.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.874180 0.000000 6.480860 1.473584 0.000000 5.642128 2.444321 1.551543 0.000000 6.472851 2.421329 1.534819 2.563546 0.000000 6.547744 2.420861 1.534682 2.563501 2.511367 0.000000 4.130653 3.839420 2.602173 1.511475 3.129459 3.170613 0.000000 3.658345 4.662817 3.416005 2.500295 4.140996 3.385610 1.384861 0.000000 3.658792 4.634426 3.415489 2.499583 3.347376 4.200577 1.384855 2.415913 0.000000 2.386500 5.981254 4.651840 3.782049 5.105137 4.540797 2.398649 1.394910 2.789870 0.000000 2.387116 5.958997 4.651276 3.781451 4.485199 5.176842 2.398480 2.789641 1.394854 2.416080 0.000000 1.361015 6.531430 5.159691 4.281113 5.248525 5.318627 2.769638 2.415954 2.416117 1.394889 1.394999 0.000000 1.426751 8.603410 7.229191 6.418715 6.967244 7.483682 4.946278 4.793221 4.103815 3.670710 2.709199 2.378208 0.000000 6.072368 2.644216 2.181427 1.100244 2.828817 3.503335 2.126362 3.325115 2.614582 4.478344 3.979221 4.737561 6.668149 0.000000 6.079355 2.674551 2.181191 1.099868 3.505634 2.798216 2.131272 2.624210 3.327088 3.988404 4.482183 4.744398 6.998388 1.739196 0.000000 5.637583 3.391305 2.188653 2.892348 1.095136 2.758357 2.897773 3.777622 2.903471 4.498947 3.794433 4.506005 6.091710 3.299398 3.888270 0.000000 7.367309 2.646265 2.188298 3.519814 1.097084 2.778607 4.167626 5.061826 4.410933 6.013203 5.476298 6.192137 7.846035 3.797153 4.343266 1.757980 0.000000 6.715798 2.725980 2.188872 2.780296 1.096160 3.479230 3.391215 4.620676 3.302551 5.547159 4.508282 5.500716 7.043865 2.603397 3.781250 1.772749 1.768699 0.000000 5.720301 3.391134 2.188193 2.887434 2.762251 1.095134 2.937031 2.906096 3.866190 3.828259 4.599561 4.583780 6.682026 3.898349 3.246987 2.556375 3.123037 3.774068 0.000000 7.431367 2.649219 2.188355 3.520173 2.775562 1.097000 4.197983 4.442204 5.107042 5.523066 6.070487 6.250073 8.318485 4.340157 3.777822 3.111706 2.591704 3.791854 1.759261 0.000000 6.846743 2.720395 2.187436 2.781592 3.478519 1.096210 3.460965 3.400614 4.698592 4.628510 5.651072 5.622163 7.912932 3.763429 2.567940 3.772633 3.792012 4.340648 1.772363 1.769192 0.000000 8.528327 1.019664 2.059703 3.347565 2.595436 2.619627 4.630967 5.401083 5.364378 6.675641 6.645806 7.215403 9.236465 3.588893 3.624239 3.589136 2.375554 3.009967 3.609539 2.406365 3.040118 0.000000 8.113900 1.019591 2.056939 2.651459 2.606342 3.322973 4.067075 5.095304 4.639411 6.378259 6.020160 6.769233 8.716466 2.411465 2.995597 3.642560 2.909285 2.476524 4.193740 3.587947 3.667138 1.629969 0.000000 4.530965 4.549296 3.474931 2.717428 4.504163 3.124134 2.158934 1.086019 3.404077 2.147592 3.875615 3.395996 5.763469 3.671034 2.450905 4.300758 5.313495 5.104644 2.783058 4.165695 2.809808 5.259462 5.127051 0.000000 4.532107 4.496667 3.473553 2.715675 3.112540 4.558762 2.158668 3.403971 1.086168 3.875998 2.148162 3.396595 4.720756 2.438616 3.669065 2.842811 4.151636 2.726048 4.397604 5.354555 5.161180 5.191511 4.285660 4.308012 0.000000 2.634791 6.745523 5.449621 4.649912 6.002997 5.093847 3.382936 2.151066 3.876429 1.086572 3.403010 2.158071 4.052181 5.420844 4.686350 5.388795 6.844382 6.534352 4.327073 6.032513 5.032855 7.407227 7.232161 2.465808 4.962566 0.000000 2.694156 6.664228 5.408180 4.610283 4.997606 6.052100 3.356100 3.872559 2.111051 3.423144 1.084664 2.192552 2.409404 4.627586 5.391115 4.276515 5.942722 4.852112 5.486597 6.877523 6.614247 7.313192 6.610424 4.958547 2.407177 4.334131 0.000000 2.038833 9.641388 8.248467 7.449300 7.997898 8.406513 5.957953 5.664755 5.183449 4.424886 3.789170 3.273084 1.094934 7.734168 7.980672 7.088605 8.846251 8.110618 7.550536 9.224809 8.802449 10.262138 9.786265 6.566942 5.815587 4.583569 3.486984 0.000000 2.093644 8.656018 7.367757 6.403345 7.131912 7.813926 4.995040 5.013602 4.032493 4.032953 2.718281 2.718538 1.095368 6.486362 6.967710 6.360880 8.078212 7.056983 7.125029 8.701781 8.216865 9.359398 8.655400 6.017307 4.515135 4.530314 2.228223 1.760370 0.000000 2.093631 8.406064 7.016043 6.403380 6.539049 7.287489 4.995131 5.013534 4.032571 4.032760 2.718073 2.718215 1.095240 6.646497 7.117954 5.594189 7.332973 6.610039 6.464429 8.023936 7.853185 8.948555 8.509237 6.017911 4.516317 4.530267 2.228291 1.760366 1.818931 0.000000 2.0805986 0.3672625 0.3454976 -9.89368 -9.89355 -9.89307 -9.89292 -9.89288 -9.88284 -9.87239 -9.87001 -0.98785 -0.81621 -0.78238 -0.70861 -0.68216 -0.67269 -0.64563 -0.61508 -0.60009 -0.55383 -0.52661 -0.49530 -0.48010 -0.43714 -0.43608 -0.42295 -0.41646 -0.39999 -0.38709 -0.38368 -0.37937 -0.36910 -0.35718 -0.33816 -0.33466 -0.32324 -0.31684 -0.30271 -0.30084 -0.28935 -0.28437 -0.27100 -0.26708 -0.22433 -0.18525 -0.17104 -0.03137 -0.01224 0.05682 0.06769 0.09033 0.09776 0.10699 0.11827 0.12290 0.12683 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AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.021019 0.000000 6.626726 1.493429 0.000000 5.781159 2.438937 1.570063 0.000000 6.613315 2.530672 1.555495 2.572829 0.000000 6.606057 2.445194 1.545132 2.570846 2.537734 0.000000 4.261514 3.851972 2.626264 1.520227 3.134815 3.158604 0.000000 3.688366 4.700806 3.478808 2.562472 4.180225 3.393359 1.423140 0.000000 3.765324 4.743688 3.507067 2.563720 3.413379 4.242226 1.416312 2.426071 0.000000 2.386750 6.043611 4.733330 3.862771 5.164562 4.559130 2.470550 1.406604 2.813115 0.000000 2.501214 6.086051 4.762985 3.872860 4.567630 5.235666 2.476179 2.821795 1.414595 2.451822 0.000000 1.406622 6.636974 5.265626 4.378420 5.326943 5.363025 2.858205 2.443529 2.442498 1.417235 1.416160 0.000000 1.463742 8.876527 7.481657 6.655659 7.218200 7.639051 5.162380 4.894507 4.303671 3.725335 2.890197 2.452287 0.000000 6.258185 2.627394 2.174100 1.110201 2.796610 3.504450 2.159172 3.414980 2.697322 4.591732 4.090061 4.863529 6.955438 0.000000 6.237884 2.572249 2.157600 1.105887 3.497476 2.769335 2.171701 2.722283 3.413165 4.103481 4.604381 4.876736 7.249133 1.778058 0.000000 5.719531 3.493800 2.218419 2.856057 1.105082 2.820043 2.838971 3.766157 2.864449 4.508167 3.786738 4.515953 6.269229 3.211520 3.858141 0.000000 7.461110 2.796832 2.197434 3.535822 1.106814 2.771139 4.160196 5.068569 4.468561 6.029660 5.536890 6.232813 8.056413 3.791215 4.331697 1.790399 0.000000 6.965710 2.793855 2.204835 2.813798 1.107568 3.507462 3.460071 4.723123 3.455720 5.685358 4.682687 5.669595 7.416818 2.582383 3.789958 1.790440 1.791087 0.000000 5.717269 3.422703 2.199539 2.857285 2.791722 1.103201 2.871726 2.839859 3.847409 3.780564 4.600090 4.566430 6.770974 3.867819 3.194913 2.622137 3.121736 3.819512 0.000000 7.467648 2.711708 2.192473 3.535832 2.783575 1.107603 4.185295 4.446359 5.142090 5.527585 6.113947 6.275833 8.451186 4.342323 3.762550 3.171737 2.556610 3.792474 1.786912 0.000000 6.931036 2.665754 2.187283 2.796033 3.503118 1.104238 3.476396 3.449008 4.761203 4.688099 5.739950 5.704986 8.087177 3.775210 2.538759 3.835567 3.784277 4.359872 1.797791 1.789961 0.000000 8.729487 1.028371 2.113397 3.371845 2.826930 2.636725 4.687053 5.452246 5.550703 6.761963 6.850769 7.374359 9.585557 3.612765 3.508752 3.832635 2.675408 3.197230 3.677036 2.462982 2.917256 0.000000 8.337391 1.028797 2.115774 2.668724 2.784514 3.374773 4.123325 5.171612 4.811800 6.489957 6.212905 6.935651 9.079713 2.407148 2.896577 3.797753 3.142595 2.623841 4.259982 3.671292 3.628122 1.692079 0.000000 4.550005 4.551532 3.520964 2.764005 4.538467 3.122526 2.179946 1.096470 3.422903 2.163787 3.918144 3.432454 5.853259 3.747368 2.526472 4.307031 5.314261 5.185937 2.715724 4.168970 2.847031 5.244276 5.153831 0.000000 4.661080 4.630983 3.570889 2.767704 3.191778 4.618206 2.173407 3.424095 1.097154 3.910180 2.168296 3.431255 4.954411 2.493509 3.737759 2.803331 4.243340 2.893118 4.405350 5.412132 5.230354 5.425833 4.489210 4.335138 0.000000 2.563385 6.816996 5.547697 4.749150 6.077287 5.132559 3.467972 2.187869 3.907338 1.094411 3.434217 2.166148 4.023591 5.551997 4.823359 5.423828 6.869458 6.681940 4.304905 6.055378 5.118597 7.487222 7.346583 2.512836 5.004308 0.000000 2.793944 6.851482 5.564344 4.736750 5.133748 6.148864 3.457096 3.915941 2.173522 3.451914 1.094357 2.192945 2.589424 4.776440 5.541436 4.315581 6.063172 5.090614 5.524453 6.959988 6.733309 7.596912 6.874778 5.012275 2.482828 4.346820 0.000000 2.048337 9.877002 8.466225 7.654000 8.231096 8.512431 6.143451 5.719407 5.370458 4.434912 3.963366 3.330432 1.100042 8.002372 8.191148 7.258290 9.034825 8.477262 7.592212 9.307264 8.919937 10.569834 10.121055 6.598328 6.051249 4.492832 3.683239 0.000000 2.133792 8.947424 7.634046 6.653800 7.390001 7.984187 5.217078 5.125380 4.232403 4.094710 2.879687 2.778819 1.107796 6.794366 7.239227 6.523865 8.306848 7.438730 7.219425 8.854543 8.406386 9.728218 9.035251 6.121846 4.748480 4.518138 2.383830 1.804619 0.000000 2.133939 8.707124 7.283673 6.644663 6.804614 7.469009 5.209326 5.123470 4.225316 4.094791 2.872621 2.774188 1.107860 6.922063 7.369809 5.793680 7.560215 6.991758 6.588418 8.181392 8.053388 9.343888 8.902642 6.125682 4.744605 4.524975 2.381726 1.804768 1.809068 0.000000 2.0698366 0.3503743 0.3313740 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= 161 161 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5863 LenP2D= 19879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.32D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.260049425745 -558.351599564485 -0.091550138741 -558.544306711956 -0.192707147471 -558.549980479045 -0.005673767089 -558.562035975274 -0.012055496229 -558.562781420356 -0.000745445082 -558.562792255568 -0.000010835212 -558.562797566855 -0.000005311286 -558.562723869994 0.000073696860 -558.562724122987 -0.000000252992 -558.562724148361 -0.000000025374 -558.562724271469 -0.000000123108 -558.562724281734 -0.000000010266 -558.562724281886 -0.000000000152 -558.562724281905 -0.000000000019 -558.562724281908 -0.000000000003 -558.562724282 16 5.565297761790e+02 -2.895709687039e+03 9.828465913210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 4160749568 MDV= 4069110760 LenX= 4069110760 LenY= 4069083423 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29455817e-01 1.10875495e+00 2.71510352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 -0.024037699 -0.026203582 0.009297846 0.010158946 -0.007220715 -0.012904044 0.003319473 0.000953664 0.005786154 -0.000694533 -0.003005231 -0.005301369 -0.013870313 0.002451833 0.006996121 -0.005224026 -0.003498697 0.000773969 0.042441419 0.005813580 -0.007978140 -0.014126177 -0.010968747 0.005045238 -0.010972585 0.005638970 0.001525089 -0.003659013 -0.018828843 0.003631567 0.009219851 0.019928312 -0.004653880 0.007394023 0.012551998 -0.003106545 -0.018726101 0.004310008 0.003835762 0.004320718 0.007162842 -0.001448954 0.006471308 -0.004572477 0.001591365 -0.007390003 0.002282392 0.003028815 0.005835734 -0.001203915 0.003438720 -0.000179699 0.005077673 -0.005198435 -0.006023377 0.000080165 0.001952579 0.005700703 0.002277603 0.003403763 0.001925952 -0.003533688 -0.004001327 0.008155634 -0.003812114 0.008175204 0.000487514 0.005881441 -0.011709254 0.004248467 -0.004062476 -0.000929356 0.004130338 0.004318326 -0.001968760 -0.005536566 -0.003500558 0.001612343 -0.007207313 0.001980899 0.001251696 -0.003787348 -0.005167038 0.001632114 0.002899078 0.006871200 -0.005719457 0.004725593 0.007997175 0.001941177 0.042441419 0.008869752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.578148956281 -558.578165635063 -0.000016678782 -558.578165353087 0.000000281976 -558.578165770595 -0.000000417508 -558.578165790183 -0.000000019588 -558.578165792715 -0.000000002531 -558.578165792986 -0.000000000271 -558.578165793027 -0.000000000041 -558.578165793018 0.000000000009 -558.578165793 9 5.556573825277e+02 -2.868685615084e+03 9.699577574790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 4160749568 MDV= 4069110760 LenX= 4069110760 LenY= 4069083423 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= 13530 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 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 -18.787518 -13.964722 -9.958139 -9.948195 -9.933928 -9.902458 -9.902012 -9.900639 -9.898589 -9.896896 -9.887826 -9.875034 -9.873167 -0.962389 -0.803098 -0.770419 -0.701876 -0.674947 -0.667097 -0.638235 -0.610271 -0.597413 -0.546846 -0.522766 -0.488243 -0.471022 -0.435198 -0.427873 -0.414055 -0.408954 -0.396745 -0.387591 -0.380949 -0.370543 -0.370119 -0.358737 -0.332558 -0.330255 -0.319549 -0.318590 -0.301308 -0.297269 -0.290447 -0.282048 -0.273853 -0.260508 -0.221454 -0.184913 -0.171343 -0.033308 -0.020722 0.046891 0.066948 0.087905 0.094464 0.098046 0.116030 0.121815 0.125690 0.133640 0.139813 0.149615 0.152474 0.158069 0.163076 0.167230 0.169696 0.170407 0.180110 0.183572 0.191525 0.203036 0.204856 0.210440 0.215108 0.233449 0.234375 0.240131 0.260125 0.286918 0.290677 0.297701 0.299960 0.306700 0.318931 0.323301 0.333967 0.340682 0.345311 0.349717 0.362753 0.364799 0.387474 0.394889 0.398832 0.408685 0.425498 0.429063 0.430088 0.443187 0.452036 0.464730 0.482335 0.489844 0.521545 0.528298 0.547174 0.567667 0.572874 0.601165 0.615892 0.627201 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85936 0.94532 0.90183 1.00250 1.12763 1.29809 0.20917 0.32206 0.47065 1.15938 0.83104 0.83605 0.80371 0.90517 1.14893 1.00323 0.17666 0.45999 0.24776 1.17449 0.81408 0.73737 0.45994 0.78234 0.87154 0.85404 -0.00868 0.00423 0.03861 1.17428 0.81409 0.72165 0.69478 0.86189 0.93388 0.87413 0.09170 0.30095 0.15232 1.17429 0.81425 0.72571 0.69486 0.92213 0.87475 0.90164 0.24466 0.16163 0.20514 1.17425 0.81425 0.72553 0.69667 0.92332 0.88742 0.89780 0.23854 0.17160 0.19562 1.17438 0.81401 0.75234 0.39843 0.89637 0.90485 0.78393 -0.11993 -0.27997 0.17634 1.17440 0.81403 0.75291 0.54761 0.91308 0.92753 0.76855 0.08572 0.15013 0.23886 1.17439 0.81399 0.75014 0.56840 0.90704 0.92733 0.77469 0.08371 0.15650 0.24856 1.17434 0.81409 0.74839 0.54890 0.91414 0.91892 0.79491 0.07500 0.13601 0.24773 1.17431 0.81411 0.74469 0.53117 0.91638 0.91150 0.80981 0.07939 0.11513 0.27553 1.17448 0.81404 0.77558 0.32479 0.76068 0.95727 0.80870 -0.03073 -0.08934 0.18617 1.17435 0.81432 0.74810 0.68559 0.87237 0.79847 0.96402 0.17383 0.11446 0.19220 0.51381 0.29369 0.51050 0.25081 0.51069 0.25275 0.51070 0.28337 0.51118 0.29096 0.51088 0.25585 0.51110 0.28934 0.50961 0.26161 0.50320 0.23975 0.50411 0.24295 0.51660 0.24534 0.51680 0.25630 0.51203 0.24046 0.51607 0.24724 0.51322 0.24294 0.51182 0.26872 0.51188 0.26903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H -0.268923 -0.571927 0.272028 -0.619691 -0.719054 -0.724994 0.499242 -0.372814 -0.404753 -0.372430 -0.372041 0.318374 -0.537705 0.192498 0.238695 0.236567 0.205924 0.197855 0.233269 0.199560 0.228780 0.257051 0.252938 0.238059 0.226896 0.247513 0.236694 0.243840 0.219460 0.219090 0.00000 -8.86703074e-02 1.03746245e+00 2.17986068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2254 2.6370 0.5541 2.7040 -69.4226 -75.1650 -82.5079 -2.2004 1.6328 -1.9537 6.2759 0.5335 -6.8094 -2.2004 1.6328 -1.9537 -52.7312 -17.0587 -6.3127 -14.3134 53.1695 17.1329 -1.9991 -0.1470 -6.9500 -9.2550 -3210.9349 -541.8182 -340.0421 -0.7709 44.6152 13.9725 -4.7706 -5.6482 4.1599 -692.1486 -658.6931 -154.9545 -21.0617 -14.9171 10.6834 0 -558.5781658 5.818E-9 4.851E-5 4.6659718,0.39663,-5.0626018,-1.63597,1.2139098,-1.4525602 C01 [X(C11H17N1O1)] -0.0886703 1.0374625 0.2179861 @ 0.000033801 0.000147037 -0.000047614 -0.000016130 0.000070076 0.000031469 -0.000013444 -0.000063083 -0.000108796 0.000179258 0.000018999 0.000075118 -0.000032834 0.000046660 0.000060007 0.000005447 0.000025215 0.000002703 -0.000009927 -0.000035736 0.000018215 0.000022148 0.000049496 -0.000020704 -0.000037950 0.000000077 -0.000005554 -0.000038228 0.000010049 -0.000000803 0.000052225 0.000024257 -0.000025009 -0.000185666 -0.000064113 0.000055809 0.000119327 -0.000201951 -0.000006354 -0.000008870 0.000001685 -0.000010099 -0.000022609 -0.000003279 -0.000013757 -0.000004296 0.000002727 -0.000004688 0.000015854 -0.000013064 -0.000001121 -0.000006871 0.000012002 -0.000006182 -0.000010674 -0.000005791 -0.000000253 0.000007280 -0.000000026 0.000009050 -0.000001869 -0.000023833 0.000013490 -0.000022368 -0.000029065 -0.000002817 0.000000075 -0.000012499 0.000018826 -0.000011142 -0.000019000 0.000006271 -0.000004552 0.000011553 0.000004840 0.000013994 -0.000016073 -0.000004899 -0.000019970 0.000006462 0.000002942 0.000004709 -0.000011474 -0.000012640 -0.000004584 0.000033856 -0.000031806 -0.000002138 0.000038834 0.000004357 162.12379999999996 AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000091892 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26323.inp" -scrdir="/scratch/" chk=000091892-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 000091892 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000061 0.027845 0.010258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.4922947681 164 380 164 49 49 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.021019 0.000000 6.626726 1.493428 0.000000 5.781158 2.438937 1.570063 0.000000 6.613315 2.530672 1.555496 2.572830 0.000000 6.606058 2.445193 1.545132 2.570846 2.537734 0.000000 4.261514 3.851972 2.626264 1.520227 3.134816 3.158604 0.000000 3.688366 4.700805 3.478808 2.562472 4.180225 3.393359 1.423140 0.000000 3.765325 4.743688 3.507067 2.563720 3.413379 4.242227 1.416313 2.426071 0.000000 2.386750 6.043611 4.733331 3.862771 5.164562 4.559130 2.470550 1.406604 2.813116 0.000000 2.501213 6.086051 4.762986 3.872860 4.567630 5.235667 2.476179 2.821795 1.414595 2.451822 0.000000 1.406622 6.636974 5.265626 4.378421 5.326943 5.363026 2.858206 2.443529 2.442498 1.417235 1.416160 0.000000 1.463742 8.876527 7.481657 6.655659 7.218201 7.639052 5.162380 4.894507 4.303671 3.725336 2.890198 2.452287 0.000000 6.258185 2.627394 2.174100 1.110202 2.796611 3.504451 2.159173 3.414980 2.697323 4.591732 4.090062 4.863529 6.955439 0.000000 6.237884 2.572249 2.157599 1.105886 3.497476 2.769335 2.171701 2.722283 3.413165 4.103481 4.604381 4.876735 7.249133 1.778058 0.000000 5.719531 3.493800 2.218420 2.856057 1.105082 2.820043 2.838971 3.766158 2.864449 4.508168 3.786738 4.515954 6.269230 3.211521 3.858141 0.000000 7.461110 2.796832 2.197435 3.535823 1.106814 2.771139 4.160196 5.068569 4.468561 6.029660 5.536890 6.232813 8.056413 3.791216 4.331697 1.790399 0.000000 6.965709 2.793855 2.204835 2.813798 1.107568 3.507462 3.460071 4.723123 3.455719 5.685358 4.682687 5.669594 7.416818 2.582383 3.789958 1.790440 1.791087 0.000000 5.717269 3.422703 2.199540 2.857285 2.791722 1.103201 2.871725 2.839860 3.847409 3.780564 4.600091 4.566431 6.770974 3.867819 3.194913 2.622137 3.121737 3.819512 0.000000 7.467648 2.711708 2.192474 3.535833 2.783575 1.107603 4.185295 4.446360 5.142091 5.527585 6.113948 6.275833 8.451187 4.342323 3.762550 3.171737 2.556610 3.792474 1.786912 0.000000 6.931037 2.665754 2.187284 2.796034 3.503118 1.104238 3.476397 3.449009 4.761204 4.688100 5.739951 5.704986 8.087178 3.775211 2.538759 3.835568 3.784277 4.359872 1.797791 1.789962 0.000000 8.729487 1.028371 2.113397 3.371846 2.826930 2.636725 4.687053 5.452246 5.550703 6.761963 6.850770 7.374359 9.585557 3.612765 3.508752 3.832635 2.675409 3.197230 3.677037 2.462983 2.917257 0.000000 8.337391 1.028797 2.115774 2.668724 2.784514 3.374773 4.123325 5.171612 4.811800 6.489957 6.212906 6.935652 9.079713 2.407148 2.896577 3.797753 3.142596 2.623842 4.259983 3.671292 3.628122 1.692079 0.000000 4.550005 4.551531 3.520964 2.764004 4.538467 3.122526 2.179945 1.096470 3.422903 2.163787 3.918144 3.432454 5.853259 3.747368 2.526471 4.307031 5.314261 5.185936 2.715724 4.168970 2.847031 5.244276 5.153830 0.000000 4.661079 4.630983 3.570889 2.767704 3.191778 4.618207 2.173408 3.424095 1.097154 3.910180 2.168296 3.431254 4.954411 2.493509 3.737759 2.803331 4.243340 2.893118 4.405351 5.412133 5.230355 5.425833 4.489210 4.335138 0.000000 2.563385 6.816996 5.547697 4.749150 6.077287 5.132559 3.467971 2.187869 3.907338 1.094411 3.434217 2.166148 4.023591 5.551997 4.823358 5.423829 6.869458 6.681939 4.304904 6.055378 5.118598 7.487222 7.346583 2.512837 5.004308 0.000000 2.793944 6.851482 5.564345 4.736750 5.133749 6.148865 3.457096 3.915941 2.173522 3.451914 1.094356 2.192944 2.589424 4.776440 5.541436 4.315582 6.063172 5.090614 5.524453 6.959988 6.733309 7.596913 6.874778 5.012275 2.482828 4.346820 0.000000 2.048336 9.877001 8.466225 7.653999 8.231095 8.512431 6.143450 5.719407 5.370457 4.434911 3.963366 3.330431 1.100041 8.002372 8.191147 7.258290 9.034825 8.477261 7.592211 9.307264 8.919936 10.569834 10.121054 6.598327 6.051248 4.492832 3.683238 0.000000 2.133792 8.947424 7.634046 6.653799 7.390002 7.984188 5.217079 5.125380 4.232403 4.094710 2.879686 2.778819 1.107796 6.794366 7.239227 6.523865 8.306848 7.438730 7.219425 8.854544 8.406387 9.728218 9.035251 6.121846 4.748480 4.518138 2.383829 1.804619 0.000000 2.133939 8.707124 7.283674 6.644663 6.804615 7.469010 5.209327 5.123471 4.225316 4.094791 2.872621 2.774188 1.107861 6.922064 7.369809 5.793680 7.560215 6.991758 6.588419 8.181392 8.053389 9.343888 8.902643 6.125683 4.744606 4.524976 2.381726 1.804768 1.809068 0.000000 C11H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:5,6,13,8,9,10,11,4,7,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:30ONCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0698365 0.3503743 0.3313740 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= 6328 NPrTT= 31699 LenC2= 5863 LenP2D= 19879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.32D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.296012891580 -558.380013733558 -0.084000841977 -558.558202587517 -0.178188853960 -558.564049705858 -0.005847118341 -558.577366726032 -0.013317020174 -558.578140185107 -0.000773459075 -558.578154737038 -0.000014551931 -558.578163176269 -0.000008439231 -558.578193731064 -0.000030554795 -558.578193920863 -0.000000189799 -558.578193968298 -0.000000047436 -558.578194071368 -0.000000103070 -558.578194082444 -0.000000011076 -558.578194082665 -0.000000000221 -558.578194082718 -0.000000000053 -558.578194082729 -0.000000000011 -558.578194083 16 5.556572259109e+02 -2.868685323259e+03 9.699576084974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885065. IVT= 101870 IEndB= 101870 NGot= 4160749568 MDV= 4069110484 LenX= 4069110484 LenY= 4069083147 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791968. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.73D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 8.37D+01 2.10D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 3.84D-01 7.70D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 1.38D-04 1.33D-03. 44 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 6.67D-09 7.87D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 2.61D-13 4.12D-08. 2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 2.65D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.949 -3.230 121.753 10.645 3.572 88.316 288.687 -2.079 238.626 31.641 12.616 142.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.500S 2017-06-18T18:39:03.000+02:00 -18.78752 -13.96473 -9.95814 -9.94819 -9.93393 -9.90246 -9.90202 -9.90064 -9.89860 -9.89690 -9.88783 -9.87504 -9.87317 -0.96239 -0.80310 -0.77042 -0.70188 -0.67495 -0.66710 -0.63824 -0.61027 -0.59741 -0.54685 -0.52277 -0.48825 -0.47102 -0.43520 -0.42787 -0.41406 -0.40895 -0.39675 -0.38759 -0.38095 -0.37054 -0.37012 -0.35874 -0.33256 -0.33026 -0.31955 -0.31859 -0.30131 -0.29727 -0.29045 -0.28205 -0.27385 -0.26051 -0.22146 -0.18491 -0.17135 -0.03331 -0.02072 0.04689 0.06695 0.08790 0.09446 0.09805 0.11603 0.12182 0.12568 0.13364 0.13981 0.14962 0.15247 0.15807 0.16307 0.16722 0.16969 0.17041 0.18011 0.18356 0.19152 0.20303 0.20485 0.21044 0.21511 0.23345 0.23438 0.24013 0.26012 0.28691 0.29066 0.29770 0.29996 0.30669 0.31892 0.32330 0.33396 0.34068 0.34530 0.34971 0.36274 0.36480 0.38746 0.39487 0.39884 0.40868 0.42548 0.42903 0.43008 0.44318 0.45203 0.46472 0.48233 0.48984 0.52155 0.52828 0.54715 0.56765 0.57287 0.60117 0.61589 0.62720 0.64105 0.66994 0.68315 0.71079 0.72099 0.76576 0.78229 0.79321 0.80906 0.86410 0.87645 0.91013 0.92737 0.95775 0.96221 0.98440 0.98958 1.00214 1.03873 1.04559 1.04812 1.05291 1.06672 1.08996 1.09998 1.12898 1.13656 1.15914 1.17511 1.18404 1.22293 1.27430 1.28942 1.34057 1.36914 1.37232 1.45657 1.50405 1.78890 22.31926 22.51348 22.51566 22.56068 22.58240 22.63555 22.64660 22.66803 22.69787 22.72322 22.79408 31.50201 41.56327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H -0.268925 -0.571931 0.272087 -0.619751 -0.719171 -0.724999 0.499272 -0.372813 -0.404802 -0.372449 -0.372047 0.318404 -0.537691 0.192467 0.238749 0.236588 0.205949 0.197874 0.233288 0.199553 0.228796 0.257045 0.252936 0.238082 0.226895 0.247519 0.236695 0.243839 0.219456 0.219085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.268925 -0.061950 0.272087 -0.188535 -0.078759 -0.063362 0.499272 -0.134731 -0.177906 -0.124931 -0.135351 0.318404 0.144689 0.00000 9.98919551e-02 -1.02411781e+00 2.70410402e-01 1.80949106e+02 -3.23016490e+00 1.21753295e+02 1.06449499e+01 3.57174138e+00 8.83162879e+01 -20.7649 -2.3024 -0.0006 -0.0003 0.0005 3.4184 40.4061 55.3201 75.8828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3164 54.9475 75.7968 106.7499 176.8461 200.4951 229.8563 233.6097 236.7853 277.5303 279.0562 302.3231 337.5353 363.4869 379.1631 416.3494 427.3493 441.2285 468.5606 514.9287 560.1632 634.1740 657.1448 697.4862 742.8534 750.9080 811.3257 824.9283 843.8915 885.7029 913.2264 921.2425 938.6493 960.3923 966.0954 989.1390 1002.7616 1004.2405 1051.5415 1102.2618 1111.7714 1132.4134 1155.5818 1178.0600 1192.5957 1218.5662 1228.8087 1248.5840 1296.2334 1305.1409 1331.0880 1371.5571 1381.9967 1389.6659 1415.8271 1435.9139 1455.9427 1464.8924 1465.4066 1466.9927 1472.4171 1480.5847 1483.8363 1501.2855 1582.1695 1623.2446 1631.6397 2955.8526 2961.5888 2966.0354 2977.3546 3042.1112 3042.4654 3056.8218 3066.6285 3071.2038 3097.4008 3119.2822 3122.1023 3128.5446 3157.7653 3164.7235 3406.7060 3533.7323 3.1479 3.6785 3.3399 3.5872 2.9014 2.3822 1.2260 1.2498 1.2696 1.0518 2.2902 2.4463 4.0662 2.2361 2.4001 2.9519 2.0396 3.0693 2.8775 3.0841 3.2718 6.5176 1.5142 3.6008 4.1479 3.7333 1.5460 1.9922 2.2079 1.8345 1.8956 1.4228 1.4489 1.6441 1.4316 8.2507 1.3825 2.5993 1.4256 1.3717 1.2604 1.3190 1.3343 1.2580 2.0683 2.1682 4.7783 2.0919 1.8333 1.3025 1.8650 1.2532 4.3309 1.2322 3.2598 1.1700 1.0549 1.0835 1.0504 1.0575 1.0736 1.0659 1.0617 2.4831 6.9600 6.4595 1.0980 1.0331 1.0378 1.0602 1.0383 1.1038 1.0973 1.0992 1.0975 1.0982 1.1001 1.0896 1.0983 1.0890 1.0937 1.0955 1.0444 1.0961 0.0030 0.0065 0.0113 0.0241 0.0535 0.0564 0.0382 0.0402 0.0419 0.0477 0.1051 0.1317 0.2729 0.1741 0.2033 0.3015 0.2195 0.3521 0.3722 0.4818 0.6049 1.5444 0.3852 1.0321 1.3486 1.2403 0.5996 0.7988 0.9264 0.8479 0.9314 0.7114 0.7521 0.8934 0.7872 4.7562 0.8190 1.5445 0.9287 0.9820 0.9179 0.9965 1.0498 1.0287 1.7332 1.8969 4.2510 1.9214 1.8148 1.3072 1.9469 1.3890 4.8735 1.4020 3.8500 1.4213 1.3176 1.3698 1.3290 1.3408 1.3714 1.3767 1.3773 3.2973 10.2651 10.0280 1.7223 5.3181 5.3632 5.4954 5.4232 6.0183 5.9843 6.0516 6.0810 6.1031 6.2182 6.2466 6.3077 6.2799 6.4258 6.4648 7.1415 8.0646 0.4897 1.0511 0.1277 4.6315 1.2246 2.6837 18.3750 3.6889 0.4055 9.5104 15.2698 20.7452 1.5764 1.5659 0.3435 0.0989 15.6478 3.8184 1.3961 24.0951 16.3851 1.5817 201.5001 3.5319 8.4866 6.3188 24.4498 5.7090 42.3753 0.5322 2.0252 0.5469 0.0698 0.3960 0.1060 40.9463 3.0844 6.8949 1.6118 6.0297 0.2319 22.1818 0.8641 63.9997 19.8907 29.2545 152.0791 31.3710 22.2065 0.3990 0.7503 24.4165 16.0655 16.6248 1.9339 9.6548 1.7258 1.2553 12.7286 0.0657 55.5082 15.5851 17.8083 113.3321 8.3297 41.0738 40.7072 69.5039 28.5306 48.4596 20.9375 49.5154 14.5970 35.8723 17.5016 78.2986 30.7728 29.7176 15.1670 15.5477 17.4485 5.0404 5.4887 0.6761 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 1 1 -0.01 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