Gaussian 09 GINC-KIMIK2030 CBGUSER 000277979 EM64L-G09RevD.01 25-Mar-2018 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 182.11189999999993 0 1 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6121.inp" -scrdir="/scratch/" chk=000277979.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277979 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 14 14 7 13 12 14 13 13 26 27 6 7 15 16 8 9 17 18 10 19 11 20 12 21 12 22 23 24 25 1.4625 1.3847 1.3787 1.4475 1.2134 1.3873 1.0073 1.0086 1.501 1.5278 1.1141 1.1091 1.4083 1.4004 1.1054 1.1037 1.3892 1.09 1.3987 1.0912 1.4111 1.0874 1.3993 1.0844 1.0937 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 13 13 26 6 6 6 7 7 15 5 5 8 1 1 1 5 5 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 1 1 3 2 2 2 23 23 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 27 27 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 3 4 4 23 24 25 24 25 25 116.4941 117.8149 120.8639 119.0932 117.4646 110.2319 110.8617 111.2669 109.4011 110.0259 104.9238 120.213 120.2031 119.5831 109.7145 100.6779 108.9771 113.2381 112.5513 110.976 120.6551 119.7796 119.5653 120.8951 119.8567 119.2482 118.6782 121.838 119.4838 118.4485 119.8589 121.6925 112.5771 125.6828 121.7401 124.5632 108.6725 126.7405 110.3534 110.3653 101.7725 111.9585 110.9719 110.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 14 14 12 12 12 26 26 27 27 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 13 13 12 12 14 14 14 13 13 13 13 6 6 6 6 6 6 7 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 12 12 12 12 12 12 5 17 18 3 4 10 11 23 24 25 1 3 1 3 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 10 75.8161 -164.5755 -47.8278 -3.2803 175.0473 -179.7922 0.24 62.0868 -62.1862 179.9434 8.2082 -173.5104 169.5439 -12.1747 -91.4215 88.252 147.2921 -33.0344 30.9281 -149.3984 172.5382 60.9417 -65.9387 -65.3091 -176.9056 56.214 49.4605 -62.136 170.9836 179.7279 -0.3539 0.0523 179.9705 -179.7153 0.3255 -0.0397 -179.9989 -0.0221 179.8902 -179.9405 -0.0281 -0.0026 -179.9161 179.9568 0.0433 -179.9906 -0.0214 0.095 -179.9358 179.9986 0.0336 -0.0895 179.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5383 LenP2D= 18066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.14D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00393 0.00813 0.01063 0.01242 0.01513 0.01861 0.01922 0.01975 0.02006 0.02020 0.02065 0.02092 0.02095 0.02102 0.02106 0.02145 0.04395 0.05099 0.05635 0.05749 0.07098 0.09076 0.09976 0.10594 0.11714 0.12625 0.13797 0.15827 0.15992 0.15998 0.16000 0.16003 0.16026 0.16061 0.16106 0.16447 0.21943 0.22096 0.22381 0.23048 0.23840 0.24769 0.24852 0.25121 0.25752 0.27369 0.29098 0.29728 0.32275 0.32662 0.32863 0.33159 0.33518 0.33925 0.34392 0.34436 0.34706 0.34817 0.35130 0.35621 0.38176 0.39895 0.41209 0.41690 0.45006 0.45328 0.45423 0.46345 0.46462 0.47802 0.48907 0.50522 0.53973 0.92052 RFO step: Lambda=-1.60569640D-07. 1 2 3 0.00293451 0.00000399 0.00000000 0.00000278 0.00000020 0.00000020 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 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 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 2.80895 2.66203 2.65590 2.76659 2.37539 2.60479 1.92182 1.91944 2.87577 2.91824 2.08841 2.08921 2.68545 2.67571 2.08246 2.08695 2.65914 2.07322 2.67176 2.07336 2.67851 2.06801 2.67786 2.06779 2.09333 2.09329 2.07862 2.01107 2.04906 2.10202 2.07151 2.10953 1.93140 1.92984 1.93283 1.88738 1.89843 1.88254 2.11517 2.10852 2.05892 1.94229 1.81749 1.90248 1.94659 1.92979 1.92195 2.11809 2.08483 2.08025 2.12240 2.08161 2.07916 2.09031 2.12238 2.07049 2.08290 2.08568 2.11460 2.01332 2.17610 2.09376 2.17831 1.90559 2.19926 1.94406 1.94399 1.83544 1.91104 1.91384 1.91410 1.47057 -2.71326 -0.66233 0.02451 -3.12316 -3.14078 -0.00280 1.07188 -1.06724 -3.13941 -0.00549 3.12994 -3.13063 0.00480 -1.64066 1.46351 2.55170 -0.62732 0.46598 -2.71303 3.10689 1.08556 -1.05927 -1.06016 -3.08149 1.05686 0.97991 -1.04142 3.09694 3.10761 -0.04178 0.00241 3.13620 -3.10818 0.04065 -0.00283 -3.13719 -0.00174 3.13502 -3.13556 0.00120 0.00258 -3.13532 3.13694 -0.00095 3.13958 0.00142 0.00268 -3.13548 -3.13965 -0.00182 -0.00181 3.13601 0.00001 0.00007 -0.00001 -0.00005 0.00025 -0.00011 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00018 0.00008 -0.00002 0.00030 -0.00026 -0.00002 -0.00008 0.00002 0.00003 -0.00002 -0.00006 -0.00010 0.00011 0.00003 -0.00004 -0.00001 0.00000 -0.00012 0.00001 -0.00011 0.00002 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00033 -0.00023 -0.00014 -0.00016 0.00031 -0.00017 -0.00002 -0.00012 0.00004 -0.00010 0.00038 0.00016 -0.00007 -0.00009 -0.00012 0.00011 -0.00012 0.00007 0.00011 -0.00006 0.00002 -0.00001 -0.00001 0.00006 0.00003 -0.00009 0.00007 -0.00007 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00003 -0.00006 -0.00011 0.00011 0.00000 0.00001 0.00001 0.00001 -0.00014 0.00005 0.00006 -0.00026 -0.00017 -0.00023 0.00002 0.00015 -0.00005 -0.00011 -0.00006 0.00010 0.00002 0.00041 0.00054 -0.00023 -0.00010 -0.00436 -0.00432 -0.00430 -0.00425 -0.00468 -0.00464 0.00049 0.00038 0.00033 0.00040 0.00029 0.00024 0.00081 0.00070 0.00065 0.00003 0.00009 -0.00002 0.00005 -0.00005 0.00023 0.00000 0.00028 0.00001 -0.00002 -0.00005 -0.00009 0.00003 0.00003 -0.00025 -0.00026 -0.00004 0.00002 -0.00001 0.00005 0.00003 -0.00004 0.00003 -0.00003 0.00010 0.00002 -0.00005 -0.00007 0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00024 -0.00011 0.00000 0.00006 -0.00004 -0.00009 0.00004 0.00004 -0.00008 0.00002 0.00006 0.00003 -0.00007 0.00004 0.00008 -0.00001 0.00012 -0.00016 -0.00004 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00007 -0.00003 -0.00001 0.00005 -0.00006 -0.00001 0.00007 -0.00009 0.00011 -0.00003 -0.00002 -0.00003 -0.00012 0.00007 0.00005 0.00005 0.00012 -0.00004 0.00003 -0.00050 -0.00063 0.00013 0.00018 -0.00004 -0.00009 -0.00006 0.00065 0.00052 -0.00126 -0.00139 -0.00039 -0.00032 -0.00027 -0.00019 -0.00040 -0.00032 0.00007 0.00014 0.00025 0.00002 0.00008 0.00020 0.00006 0.00013 0.00024 -0.00001 0.00003 -0.00008 -0.00004 0.00003 -0.00004 0.00010 0.00003 0.00000 0.00007 -0.00004 0.00002 -0.00004 -0.00010 0.00003 -0.00003 0.00010 0.00006 0.00004 0.00000 -0.00008 -0.00004 -0.00003 0.00002 0.00003 0.00020 0.00003 -0.00009 0.00034 -0.00023 -0.00003 -0.00003 -0.00002 0.00001 -0.00004 -0.00005 -0.00011 0.00008 0.00003 -0.00004 -0.00002 -0.00001 -0.00016 0.00001 -0.00014 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00009 -0.00034 -0.00014 -0.00010 0.00028 -0.00025 0.00002 -0.00008 -0.00003 -0.00008 0.00044 0.00019 -0.00014 -0.00005 -0.00004 0.00010 0.00000 -0.00009 0.00006 -0.00004 0.00000 0.00006 -0.00006 0.00004 0.00004 -0.00009 0.00003 -0.00010 0.00007 -0.00003 -0.00003 0.00006 0.00003 -0.00004 0.00001 -0.00020 0.00022 -0.00003 -0.00001 -0.00002 -0.00011 -0.00006 0.00010 0.00011 -0.00014 -0.00021 -0.00020 -0.00048 -0.00048 0.00009 0.00007 -0.00010 0.00001 -0.00004 0.00106 0.00106 -0.00149 -0.00149 -0.00476 -0.00463 -0.00456 -0.00444 -0.00508 -0.00496 0.00056 0.00052 0.00059 0.00041 0.00037 0.00044 0.00087 0.00083 0.00090 0.00002 0.00012 -0.00010 0.00001 -0.00002 0.00019 0.00010 0.00031 0.00001 0.00004 -0.00010 -0.00007 -0.00002 -0.00008 -0.00023 -0.00028 0.00006 0.00008 0.00003 0.00005 -0.00006 -0.00007 0.00000 -0.00002 2.80899 2.66222 2.65593 2.76650 2.37574 2.60456 1.92180 1.91940 2.87575 2.91825 2.08837 2.08916 2.68534 2.67580 2.08249 2.08691 2.65912 2.07321 2.67160 2.07337 2.67837 2.06802 2.67787 2.06780 2.09333 2.09329 2.07860 2.01098 2.04872 2.10188 2.07141 2.10981 1.93114 1.92986 1.93275 1.88735 1.89835 1.88298 2.11536 2.10838 2.05887 1.94225 1.81759 1.90249 1.94650 1.92986 1.92192 2.11809 2.08488 2.08019 2.12244 2.08165 2.07907 2.09033 2.12228 2.07056 2.08287 2.08564 2.11467 2.01335 2.17606 2.09377 2.17812 1.90582 2.19923 1.94405 1.94396 1.83533 1.91098 1.91394 1.91421 1.47043 -2.71347 -0.66253 0.02403 -3.12363 -3.14069 -0.00273 1.07178 -1.06724 -3.13946 -0.00443 3.13100 -3.13212 0.00331 -1.64542 1.45888 2.54713 -0.63176 0.46091 -2.71798 3.10746 1.08608 -1.05868 -1.05975 -3.08112 1.05730 0.98079 -1.04059 3.09783 3.10763 -0.04165 0.00231 3.13621 -3.10820 0.04084 -0.00273 -3.13687 -0.00173 3.13506 -3.13565 0.00113 0.00257 -3.13539 3.13672 -0.00124 3.13964 0.00150 0.00271 -3.13543 -3.13970 -0.00190 -0.00181 3.13599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000030 0.009679 0.002934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.432735e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 14 14 7 13 12 14 13 13 26 27 6 7 15 16 8 9 17 18 10 19 11 20 12 21 12 22 23 24 25 1.4864 1.4087 1.4054 1.464 1.257 1.3784 1.017 1.0157 1.5218 1.5443 1.1051 1.1056 1.4211 1.4159 1.102 1.1044 1.4072 1.0971 1.4138 1.0972 1.4174 1.0943 1.4171 1.0942 1.1077 1.1077 1.1 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 7 12 13 13 26 6 6 6 7 7 15 5 5 8 1 1 1 5 5 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 1 1 3 2 2 2 23 23 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 27 27 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 3 4 4 23 24 25 24 25 25 115.2258 117.4023 120.437 118.689 120.8671 110.6609 110.5717 110.7427 108.1389 108.7719 107.8619 121.1901 120.8091 117.9674 111.2851 104.1346 109.0042 111.5315 110.569 110.1197 121.3574 119.4518 119.1893 121.6043 119.2674 119.127 119.7658 121.6032 118.6304 119.3414 119.5004 121.1579 115.3547 124.6816 119.9634 124.8083 109.1825 126.0083 111.3865 111.3822 105.163 109.4946 109.6548 109.6701 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 14 14 12 12 12 26 26 27 27 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 13 13 12 12 14 14 14 13 13 13 13 6 6 6 6 6 6 7 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 12 12 12 12 12 5 17 18 3 4 10 11 23 24 25 1 3 1 3 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 84.2577 -155.4584 -37.9485 1.4045 -178.9436 -179.9534 -0.1606 61.4143 -61.1485 -179.8751 -0.3144 179.3323 -179.3718 0.2748 -94.0029 83.8532 146.2014 -35.9426 26.699 -155.445 178.0118 62.198 -60.6917 -60.7428 -176.5565 60.5538 56.1449 -59.6689 177.4414 178.0529 -2.3937 0.1378 179.6912 -178.0859 2.3291 -0.1624 -179.7475 -0.0997 179.6232 -179.6542 0.0687 0.148 -179.6403 179.7336 -0.0547 179.8848 0.0814 0.1537 -179.6497 -179.8884 -0.1045 -0.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.764309 0.000000 2.301335 8.242498 0.000000 2.252197 9.837683 2.326127 0.000000 2.445531 5.657224 3.102028 4.300085 0.000000 3.765249 4.156981 4.324746 5.743514 1.500992 0.000000 1.462511 6.346284 2.743859 3.609108 1.527804 2.484602 0.000000 4.554685 3.606311 5.560333 6.666395 2.522670 1.408331 3.334602 0.000000 4.622773 3.708977 4.595962 6.421992 2.515734 1.400385 3.299662 2.427298 0.000000 5.858424 2.320705 6.735471 7.991700 3.802457 2.430669 4.546068 1.389155 2.808060 0.000000 5.921343 2.471688 5.964570 7.796252 3.807299 2.434966 4.529208 2.813969 1.398734 2.454891 0.000000 6.425152 1.378679 6.888149 8.472280 4.285483 2.784502 5.019309 2.408782 2.403980 1.411071 1.399271 0.000000 1.384750 8.524574 1.213351 1.387346 3.077058 4.464765 2.421443 5.498606 5.054831 6.777809 6.428531 7.158764 0.000000 8.650257 1.447459 8.822268 10.624372 6.555540 5.079282 7.212391 4.824387 4.269872 3.662104 2.873875 2.420379 9.264708 0.000000 2.740256 6.165912 2.507179 4.089481 1.114053 2.164501 2.169349 3.389746 2.684677 4.551106 4.057231 4.797035 2.836297 6.895397 0.000000 2.623175 6.126409 3.643476 4.341982 1.109107 2.165815 2.173672 2.685847 3.389234 4.051326 4.562363 4.802594 3.359518 7.161152 1.762853 0.000000 1.989985 6.246096 3.770125 4.219031 2.211083 2.791252 1.105437 3.188974 3.764478 4.338679 4.790244 5.006760 3.245475 7.234053 3.116917 2.573220 0.000000 2.099292 6.348339 2.585416 3.881984 2.201327 2.820231 1.103735 3.853867 3.167517 4.872077 4.351974 5.059228 2.614968 7.027719 2.517884 3.107442 1.820375 0.000000 4.405588 4.467702 5.771142 6.503481 2.727713 2.167110 3.421111 1.090007 3.414321 2.147583 3.903964 3.400055 5.489429 5.777193 3.712337 2.484309 3.074535 4.182129 0.000000 4.534541 4.613145 3.991477 6.055083 2.721437 2.161770 3.364865 3.417226 1.091193 3.899249 2.153747 3.393338 4.674664 4.938257 2.489203 3.715209 4.073963 2.991309 4.316777 0.000000 6.621290 2.496999 7.694508 8.787569 4.690139 3.427292 5.373531 2.169289 3.895112 1.087377 3.429278 2.164225 7.638300 3.943729 5.506809 4.770756 5.005961 5.781280 2.500711 4.986295 0.000000 6.687624 2.780129 6.441112 8.436695 4.669538 3.413451 5.320021 3.898286 2.154651 3.443366 1.084353 2.174406 7.051227 2.598615 4.747117 5.498414 5.661663 4.967858 4.988266 2.471774 4.330031 0.000000 8.772397 2.095839 8.714682 10.626817 6.561161 5.138825 7.379916 5.055429 4.205927 4.026328 2.864731 2.733933 9.258048 1.093699 6.740534 7.161307 7.549789 7.194222 6.046198 4.748238 4.431298 2.406149 0.000000 8.470840 2.095934 8.575376 10.417658 6.561218 5.140503 7.018676 5.058115 4.205673 4.029044 2.863203 2.734781 9.050407 1.093631 6.889794 7.294403 7.044235 6.684281 6.049837 4.747204 4.435332 2.402234 1.812936 0.000000 9.599903 1.987203 9.878121 11.624408 7.511491 6.016928 8.158304 5.587117 5.313046 4.304284 3.928673 3.259061 10.277309 1.097897 7.908258 8.049893 8.093074 8.014179 6.451844 6.023669 4.328701 3.695292 1.805848 1.805875 0.000000 2.394517 10.125248 3.206291 1.007331 4.608104 6.050206 3.855415 6.796433 6.894314 8.148821 8.240964 8.776107 2.091242 11.014961 4.597592 4.466434 4.231589 4.310134 6.477988 6.663873 8.851547 8.965942 11.081160 10.841965 11.974041 0.000000 3.187325 10.555467 2.612537 1.008564 5.005881 6.453233 4.462365 7.456295 7.026994 8.773424 8.417102 9.182180 2.074278 11.276849 4.606492 5.055363 5.164141 4.638817 7.339052 6.547310 9.605623 8.989143 11.204904 11.069269 12.302598 1.723089 0.000000 2.5652123 0.2317855 0.2183901 -9.95584 -9.94839 -9.94527 -9.90081 -9.89912 -9.89847 -9.89770 -9.89423 -9.89249 -1.02020 -0.97627 -0.93835 -0.83509 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78921 -18.78590 -18.74271 -14.01826 -10.04356 -9.95584 -9.94839 -9.94527 -9.90081 -9.89912 -9.89847 -9.89770 -9.89423 -9.89249 -1.02020 -0.97627 -0.93835 -0.83509 -0.78133 -0.71775 -0.68281 -0.67065 -0.63403 -0.58756 -0.55280 -0.53347 -0.51887 -0.49526 -0.47977 -0.46278 -0.43372 -0.42602 -0.41872 -0.40944 -0.39720 -0.38902 -0.38396 -0.37566 -0.36382 -0.35945 -0.33576 -0.33015 -0.31188 -0.30116 -0.29079 -0.27582 -0.27257 -0.24581 -0.23399 -0.22800 -0.22616 -0.18370 -0.03273 -0.01833 0.00585 0.05106 0.05377 0.08589 0.09447 0.09927 0.10834 0.10947 0.11925 0.12951 0.14014 0.14956 0.15740 0.16166 0.17040 0.17841 0.17940 0.19553 0.20355 0.20489 0.21293 0.22413 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13231 0.85940 0.94596 0.86942 1.03892 1.21158 1.19912 0.23592 0.40193 0.38283 1.13229 0.85938 0.94355 0.89136 1.01605 1.14581 1.28877 0.20148 0.32101 0.46158 1.13243 0.85928 0.96986 0.82884 1.24252 1.07645 1.10260 0.39016 0.30351 0.34732 1.15908 0.83136 0.82467 0.71222 0.96201 1.09057 1.10564 0.19787 0.35719 0.37879 1.17421 0.81416 0.72161 0.69669 0.87595 0.93180 0.89147 0.08592 0.22880 0.15804 1.17433 0.81400 0.75177 0.38435 0.89989 0.90090 0.80915 -0.15362 -0.20062 0.12841 1.17447 0.81412 0.75503 0.60175 0.67287 0.97235 0.93162 0.03190 0.21852 0.14347 1.17437 0.81402 0.75256 0.53364 0.92404 0.91331 0.78989 0.09057 0.17110 0.22359 1.17436 0.81398 0.75028 0.55905 0.91791 0.91448 0.79376 0.09833 0.15215 0.23652 1.17432 0.81407 0.75009 0.53367 0.92778 0.90227 0.81085 0.07626 0.14421 0.23321 1.17427 0.81411 0.74566 0.51120 0.92458 0.91022 0.82563 0.06240 0.15326 0.24867 1.17444 0.81401 0.77845 0.29625 0.76910 0.94879 0.83148 -0.03395 -0.05913 0.15696 1.17448 0.81437 0.80291 0.11506 0.85732 0.82411 0.81037 0.06476 0.12101 0.13440 1.17432 0.81428 0.75143 0.67942 0.88053 0.80762 0.96469 0.17574 0.10871 0.18429 0.50643 0.23591 0.51076 0.27075 0.51534 0.24889 0.51243 0.24699 0.51959 0.24065 0.51788 0.23441 0.51477 0.23073 0.51967 0.23536 0.51711 0.26036 0.51720 0.26083 0.51440 0.24229 0.49397 0.17647 0.49443 0.17716 -0.5082 0.3595 0.2210 0.6606 -56.1126 -81.1175 -85.3996 -15.3038 0.1094 -0.4695 18.0973 -6.9076 -11.1897 -15.3038 0.1094 -0.4695 -103.4598 22.9961 37.4809 19.5222 -7.0668 -17.9535 -5.4056 6.0387 19.5703 8.9968 -3726.5419 -465.0297 -268.2989 -365.9647 7.3461 -86.8359 -64.2754 -180.4797 -71.6204 -971.1252 -926.6801 -127.8722 -22.9679 -70.6500 -31.8670 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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.917650 0.000000 2.363475 8.290671 0.000000 2.271645 9.948128 2.348888 0.000000 2.502156 5.773585 3.335770 4.369915 0.000000 3.841411 4.252589 4.447436 5.805353 1.521791 0.000000 1.486434 6.456025 2.777516 3.637178 1.544266 2.521700 0.000000 4.704881 3.687075 5.735453 6.824505 2.564221 1.421080 3.415493 0.000000 4.652859 3.764191 4.596212 6.402233 2.554981 1.415927 3.314368 2.431376 0.000000 6.005929 2.385457 6.857790 8.135269 3.862315 2.465915 4.628589 1.407159 2.817783 0.000000 5.971938 2.499970 5.935719 7.788168 3.863417 2.470214 4.560844 2.823753 1.413835 2.454269 0.000000 6.547732 1.405444 6.944196 8.560161 4.371727 2.850383 5.100286 2.443257 2.443455 1.417404 1.417064 0.000000 1.408684 8.630959 1.257003 1.378393 3.214986 4.559320 2.445132 5.666740 5.063001 6.919826 6.437206 7.251469 0.000000 8.740999 1.464017 8.762829 10.640446 6.646131 5.153966 7.278736 4.894013 4.301503 3.724951 2.888700 2.452055 9.282366 0.000000 2.737558 6.273547 2.802217 4.091851 1.105139 2.172343 2.160720 3.411819 2.730748 4.596720 4.119217 4.879814 2.948306 6.979495 0.000000 2.711173 6.244627 4.012774 4.511513 1.105563 2.174824 2.169295 2.705520 3.434693 4.097958 4.623195 4.883716 3.604766 7.264592 1.786927 0.000000 2.055212 6.348081 3.779729 4.303620 2.201882 2.809843 1.101993 3.262975 3.758943 4.414828 4.802806 5.071774 3.285386 7.295307 3.091892 2.524561 0.000000 2.120901 6.347645 2.461626 3.886698 2.191514 2.784283 1.104365 3.852532 3.093315 4.860300 4.284817 5.039030 2.569170 6.978566 2.507194 3.092305 1.808664 0.000000 4.612640 4.550414 6.033141 6.748061 2.770764 2.180886 3.534114 1.097102 3.428431 2.165535 3.920817 3.433486 5.736072 5.854232 3.731334 2.489655 3.192369 4.225839 0.000000 4.516091 4.662388 3.922076 5.962621 2.754446 2.174312 3.356488 3.428103 1.097175 3.914938 2.170906 3.434220 4.618327 4.955506 2.540040 3.765948 4.049206 2.904765 4.338820 0.000000 6.794663 2.562372 7.843888 8.973149 4.751512 3.464459 5.469089 2.188976 3.911933 1.094343 3.436294 2.166354 7.811188 4.022994 5.552583 4.813476 5.100935 5.786263 2.515816 5.009037 0.000000 6.710400 2.791567 6.341056 8.375052 4.726912 3.452462 5.340039 3.917837 2.172534 3.453482 1.094229 2.193161 7.008909 2.586272 4.814291 5.567937 5.664673 4.888257 5.014915 2.486721 4.347675 0.000000 8.844026 2.133823 8.657924 10.613525 6.644855 5.205243 7.431895 5.124360 4.226846 4.094944 2.875337 2.777301 9.263255 1.107741 6.815620 7.275263 7.599776 7.125153 6.123953 4.747078 4.520335 2.379069 0.000000 8.517930 2.133753 8.420658 10.371724 6.632334 5.204749 7.057150 5.123588 4.225395 4.094096 2.873687 2.775339 8.998139 1.107719 6.955840 7.371588 7.078070 6.611329 6.125267 4.747601 4.521787 2.380422 1.809176 0.000000 9.742470 2.048337 9.844241 11.688914 7.644962 6.134674 8.270076 5.718275 5.368325 4.433592 3.961756 3.329638 10.335491 1.099958 8.023802 8.204128 8.210498 7.998691 6.598738 6.052259 4.491076 3.680012 1.804624 1.804776 0.000000 2.399726 10.284844 3.242889 1.016986 4.653327 6.119074 3.882774 6.974071 6.894017 8.325789 8.265244 8.900551 2.086747 11.086783 4.558347 4.588005 4.336108 4.335058 6.739941 6.589992 9.075901 8.942861 11.119802 10.857233 12.105766 0.000000 3.218462 10.654183 2.608030 1.015722 5.142259 6.549359 4.488650 7.655807 7.008562 8.941145 8.395357 9.270057 2.067818 11.257123 4.698926 5.346243 5.231475 4.588969 7.645073 6.441432 9.821888 8.892255 11.166339 10.958900 12.325956 1.768017 0.000000 2.3162250 0.2282997 0.2133720 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= 161 161 161 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5360 LenP2D= 17956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.50D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.163365544497 -668.161773824611 0.001591719885 -668.356157585732 -0.194383761121 -668.305295142084 0.050862443648 -668.426390187083 -0.121095044999 -668.443641990298 -0.017251803215 -668.444101285844 -0.000459295547 -668.444195726431 -0.000094440587 -668.444199576159 -0.000003849728 -668.444188196669 0.000011379490 -668.444187838521 0.000000358147 -668.444188396038 -0.000000557517 -668.444188413998 -0.000000017959 -668.444188424783 -0.000000010786 -668.444188426486 -0.000000001703 -668.444188426518 -0.000000000031 -668.444188426522 -0.000000000004 -668.444188427 17 6.659471065725e+02 -3.245805703997e+03 1.069723764345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99937908e-01 1.41433140e-01 8.69539506e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011715956 0.010485601 0.009853708 0.010371691 0.004211286 0.003742680 0.024418408 -0.047862518 -0.036036917 0.003007646 -0.000091910 -0.005676765 -0.002968917 0.000570380 -0.012635668 -0.007110708 0.002457111 -0.005962397 -0.004407367 0.005264686 0.004960408 -0.003380759 0.004314956 0.001831070 -0.003274938 -0.004625758 -0.001613744 -0.000713425 -0.000474857 0.000163779 0.003362764 -0.004691711 -0.000629977 0.001508870 0.011773667 0.005294170 -0.034679101 0.035350571 0.027257757 0.007153843 0.010232845 0.005563828 0.001294176 -0.000119706 0.006831734 0.000275254 -0.000480239 0.005263849 0.007765442 -0.003149292 -0.001992922 0.003554390 -0.000390631 -0.000426354 -0.002836964 0.003704979 0.000354806 -0.002547301 -0.001989941 -0.001956201 0.003636727 0.002113844 0.001475813 0.003816537 -0.005340687 -0.001415118 0.001700572 -0.005306511 -0.007585789 -0.000383899 -0.009204944 0.002119888 0.004544401 -0.006757187 -0.001727135 0.000173994 0.006839141 0.007961081 -0.002565380 -0.006833174 -0.005015585 0.047862518 0.010771219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.454498496796 -668.454656595683 -0.000158098886 -668.454657010629 -0.000000414946 -668.454646684030 0.000010326599 -668.454644971304 0.000001712726 -668.454647059700 -0.000002088396 -668.454647056134 0.000000003566 -668.454647086650 -0.000000030516 -668.454647087546 -0.000000000896 -668.454647087583 -0.000000000037 -668.454647087573 0.000000000009 -668.454647088 11 6.652567166086e+02 -3.222721385668e+03 1.058614365635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.794532 -18.789504 -18.742626 -14.026268 -10.046408 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164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13238 0.85936 0.94838 0.88686 1.03173 1.18004 1.21081 0.25552 0.37958 0.40773 1.13233 0.85936 0.94532 0.90155 1.01784 1.12409 1.28665 0.22868 0.30920 0.46329 1.13252 0.85921 0.97297 0.84906 1.22424 1.06019 1.10024 0.40183 0.29882 0.38838 1.15907 0.83139 0.82269 0.71116 0.95973 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0.26781 0.51317 0.24265 0.48744 0.17656 0.48814 0.17278 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.292381 -0.268331 -0.287467 -0.618563 -0.562454 0.482060 -0.303889 -0.389001 -0.401155 -0.351257 -0.351980 0.317479 0.298888 -0.538267 0.242218 0.217630 0.234614 0.246739 0.233397 0.244263 0.247906 0.239256 0.220584 0.220450 0.244181 0.336002 0.339078 0.00000 -3.86343599e-01 8.72623164e-02 5.50071355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9820 0.2218 0.1398 1.0164 -53.8090 -81.7648 -85.5654 -13.9538 -0.2284 0.3494 19.9040 -8.0518 -11.8523 -13.9538 -0.2284 0.3494 -137.2476 26.5078 34.8016 23.0929 -31.2912 -17.0209 -6.1266 3.8338 19.0426 6.2896 -3636.9321 -544.2380 -255.7579 -299.6143 -22.2007 -123.1287 -64.5471 -184.3275 -67.6217 -971.5413 -953.2492 -136.4307 -4.6792 -64.5775 -32.8495 0 -668.4546471 4.935E-9 5.333E-5 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-0.000008423 -0.000008424 0.000014920 0.000005247 0.000035476 -0.000004238 -0.000012930 0.000039349 0.000011259 -0.000016393 182.11189999999993 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000277979 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6685.inp" -scrdir="/scratch/" chk=000277979-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277979 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000308 0.000060 0.028877 0.007481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.411752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.3956419766 166 388 166 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 27 27 27 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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.917649 0.000000 2.363475 8.290670 0.000000 2.271645 9.948128 2.348888 0.000000 2.502156 5.773584 3.335771 4.369915 0.000000 3.841410 4.252589 4.447435 5.805352 1.521790 0.000000 1.486434 6.456025 2.777516 3.637178 1.544266 2.521700 0.000000 4.704881 3.687075 5.735453 6.824505 2.564221 1.421081 3.415493 0.000000 4.652860 3.764190 4.596212 6.402234 2.554981 1.415927 3.314368 2.431376 0.000000 6.005929 2.385457 6.857790 8.135269 3.862315 2.465915 4.628590 1.407159 2.817783 0.000000 5.971937 2.499970 5.935718 7.788168 3.863417 2.470214 4.560844 2.823754 1.413835 2.454270 0.000000 6.547731 1.405444 6.944196 8.560161 4.371726 2.850382 5.100286 2.443257 2.443455 1.417404 1.417064 0.000000 1.408684 8.630959 1.257004 1.378393 3.214987 4.559320 2.445132 5.666740 5.063001 6.919826 6.437206 7.251469 0.000000 8.740999 1.464016 8.762829 10.640447 6.646130 5.153966 7.278736 4.894013 4.301502 3.724951 2.888700 2.452055 9.282366 0.000000 2.737558 6.273547 2.802217 4.091851 1.105139 2.172343 2.160720 3.411819 2.730748 4.596720 4.119217 4.879813 2.948306 6.979495 0.000000 2.711173 6.244627 4.012775 4.511513 1.105563 2.174824 2.169295 2.705519 3.434693 4.097958 4.623195 4.883715 3.604766 7.264592 1.786927 0.000000 2.055212 6.348080 3.779730 4.303621 2.201883 2.809843 1.101994 3.262974 3.758943 4.414828 4.802806 5.071773 3.285386 7.295307 3.091893 2.524562 0.000000 2.120902 6.347645 2.461627 3.886698 2.191515 2.784283 1.104365 3.852532 3.093315 4.860301 4.284816 5.039030 2.569170 6.978566 2.507195 3.092305 1.808664 0.000000 4.612641 4.550414 6.033141 6.748062 2.770764 2.180886 3.534115 1.097102 3.428431 2.165534 3.920817 3.433485 5.736072 5.854231 3.731335 2.489655 3.192369 4.225839 0.000000 4.516092 4.662388 3.922076 5.962621 2.754446 2.174312 3.356488 3.428104 1.097176 3.914939 2.170906 3.434220 4.618327 4.955506 2.540041 3.765948 4.049207 2.904766 4.338821 0.000000 6.794663 2.562372 7.843888 8.973148 4.751511 3.464458 5.469088 2.188975 3.911932 1.094342 3.436294 2.166353 7.811187 4.022993 5.552583 4.813476 5.100935 5.786263 2.515816 5.009036 0.000000 6.710400 2.791567 6.341056 8.375052 4.726912 3.452462 5.340039 3.917838 2.172533 3.453482 1.094229 2.193161 7.008910 2.586271 4.814291 5.567937 5.664674 4.888257 5.014915 2.486721 4.347674 0.000000 8.844026 2.133823 8.657924 10.613526 6.644855 5.205244 7.431895 5.124360 4.226845 4.094945 2.875338 2.777302 9.263256 1.107741 6.815620 7.275262 7.599777 7.125153 6.123954 4.747078 4.520335 2.379069 0.000000 8.517930 2.133752 8.420659 10.371725 6.632334 5.204749 7.057151 5.123589 4.225395 4.094097 2.873687 2.775340 8.998140 1.107719 6.955840 7.371588 7.078070 6.611330 6.125267 4.747602 4.521786 2.380422 1.809176 0.000000 9.742469 2.048337 9.844240 11.688913 7.644962 6.134674 8.270075 5.718275 5.368324 4.433591 3.961756 3.329638 10.335490 1.099958 8.023802 8.204127 8.210498 7.998690 6.598738 6.052258 4.491075 3.680012 1.804624 1.804775 0.000000 2.399725 10.284844 3.242889 1.016986 4.653327 6.119073 3.882773 6.974071 6.894018 8.325789 8.265244 8.900550 2.086746 11.086782 4.558347 4.588006 4.336107 4.335058 6.739941 6.589992 9.075901 8.942861 11.119802 10.857233 12.105766 0.000000 3.218462 10.654183 2.608029 1.015722 5.142259 6.549358 4.488650 7.655807 7.008562 8.941145 8.395357 9.270056 2.067818 11.257123 4.698926 5.346243 5.231476 4.588969 7.645074 6.441432 9.821887 8.892255 11.166339 10.958901 12.325956 1.768018 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,10,11,5,7,6,12,13,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:27OOO1NCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s6;s8;s9;s2s10s11;s1s3s4;s2;s5;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3162247 0.2282997 0.2133720 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= 6105 NPrTT= 31209 LenC2= 5360 LenP2D= 17956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.50D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.181398140369 -668.129476615668 0.051921524702 -668.351380576411 -0.221903960743 -668.310627770607 0.040752805804 -668.418179275996 -0.107551505389 -668.453618279477 -0.035439003481 -668.454432021596 -0.000813742119 -668.454583897549 -0.000151875953 -668.454596355858 -0.000012458309 -668.454645561322 -0.000049205464 -668.454644465454 0.000001095869 -668.454645960995 -0.000001495541 -668.454645940289 0.000000020706 -668.454645975882 -0.000000035593 -668.454645977604 -0.000000001722 -668.454645977656 -0.000000000052 -668.454645977666 -0.000000000010 -668.454645978 17 6.652566956404e+02 -3.222721327989e+03 1.058614344394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.90D+02 1.16D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 1.11D+02 1.96D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 5.00D-01 9.47D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.94D-04 1.77D-03. 55 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 2.00D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.46D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 4.59D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.709 -7.465 120.251 11.207 3.256 69.487 294.311 -13.732 252.496 26.206 13.077 106.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.800S 2018-03-25T22:12:41.000+02:00 -18.79454 -18.78950 -18.74262 -14.02627 -10.04641 -9.96104 -9.94923 -9.94880 -9.90834 -9.90433 -9.90382 -9.90343 -9.90025 -9.89848 -1.00153 -0.96465 -0.92129 -0.83682 -0.77587 -0.71453 -0.67751 -0.66655 -0.63079 -0.58737 -0.55110 -0.53492 -0.51729 -0.50069 -0.47651 -0.46203 -0.43108 -0.42459 -0.41044 -0.40045 -0.39752 -0.39102 -0.38113 -0.37318 -0.36519 -0.35326 -0.33476 -0.32843 -0.31299 -0.30569 -0.29010 -0.27619 -0.27065 -0.24405 -0.23541 -0.22566 -0.22468 -0.18708 -0.03646 -0.02440 -0.00294 0.04316 0.04576 0.07971 0.09080 0.09749 0.10137 0.10662 0.11215 0.12502 0.13459 0.14609 0.15434 0.15827 0.16513 0.16958 0.17380 0.18585 0.19481 0.19912 0.20324 0.22165 0.23256 0.23491 0.24692 0.25377 0.26544 0.28930 0.29460 0.29935 0.30201 0.31480 0.32270 0.32462 0.33146 0.35123 0.35759 0.36990 0.37949 0.38608 0.39813 0.39857 0.40889 0.42020 0.42478 0.42851 0.43698 0.44091 0.45694 0.47441 0.48557 0.50015 0.51565 0.52362 0.53729 0.57474 0.59050 0.60517 0.63157 0.65305 0.67646 0.69968 0.73695 0.74979 0.76359 0.78440 0.79200 0.79469 0.80767 0.82767 0.85612 0.86270 0.90810 0.92005 0.93441 0.95553 0.97018 0.97496 1.00018 1.04500 1.04848 1.05334 1.07735 1.08780 1.09512 1.12857 1.13736 1.15486 1.18694 1.24837 1.28176 1.35342 1.36200 1.38764 1.47941 1.65079 1.72528 1.78617 22.28984 22.36030 22.50762 22.51376 22.55655 22.57871 22.63481 22.67826 22.71513 22.78564 31.43947 41.51133 41.53481 41.56112 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.292396 -0.268312 -0.287494 -0.618591 -0.562379 0.482122 -0.303939 -0.389010 -0.401095 -0.351243 -0.352021 0.317428 0.298939 -0.538318 0.242194 0.217593 0.234625 0.246747 0.233391 0.244237 0.247907 0.239283 0.220597 0.220467 0.244192 0.335999 0.339076 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 O N C C C C C C C C C C -0.292396 -0.268312 -0.287494 0.056484 -0.102592 0.482122 0.177434 -0.155619 -0.156858 -0.103336 -0.112738 0.317428 0.298939 0.146938 0.00000 -3.78109676e-01 1.22114741e-01 4.58142225e-02 1.88709418e+02 -7.46547062e+00 1.20250956e+02 1.12068919e+01 3.25621548e+00 6.94870107e+01 -13.4123 0.0004 0.0005 0.0008 4.1061 9.0872 27.4463 34.1227 46.3123 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 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 27.0719 33.7284 46.1922 68.8315 84.4815 112.4960 181.6084 216.3548 246.2859 267.7078 295.7061 342.1006 377.2113 414.1663 423.0843 474.2552 491.6227 515.5944 519.8184 545.7691 623.1539 633.8906 704.4689 713.8001 736.0197 780.3502 805.3742 814.5389 823.3472 844.5431 941.6792 963.0747 988.8803 999.3934 1004.4193 1031.9067 1045.7725 1058.3548 1112.6853 1117.0470 1156.5968 1179.4478 1202.5219 1215.5744 1230.1410 1287.3061 1291.0324 1306.0910 1308.1069 1376.7896 1382.3981 1417.2885 1437.2713 1453.5136 1467.6441 1473.9153 1479.6851 1502.9342 1584.9663 1586.9366 1624.0609 1684.6696 2957.4102 3003.3000 3027.6699 3044.1010 3061.6447 3108.9780 3121.1064 3122.9024 3124.3112 3159.8041 3165.0277 3558.4722 3717.0862 4.3189 5.0934 4.4788 4.2135 4.6690 4.1519 3.2039 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