Gaussian 09 GINC-KIMIK2023 CBGUSER 000031200 EM64L-G09RevD.01 1-May-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 265.1387609999999 0 1 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9839.inp" -scrdir="/scratch/" chk=000031200.chk nprocshared=4 mem=7GB #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 000031200 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 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 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 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 1.9503 1.6212 1.6286 1.627 1.3689 1.4178 1.4175 1.2536 1.2536 1.4224 1.3949 1.3949 1.4947 1.3912 1.3912 1.3947 1.0839 1.3949 1.0865 1.087 1.098 1.0949 1.0951 1.0928 1.0926 1.0929 1.0928 1.0927 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 9 9 9 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 16 17 7 11 11 12 15 15 12 13 13 9 14 14 10 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.9554 115.8891 117.3039 101.0473 102.0443 100.938 126.4817 119.8477 119.7901 122.2233 118.8922 118.8845 120.0028 121.3315 118.6656 119.7459 119.7209 120.5332 120.9632 119.0296 120.0072 119.7237 118.9775 121.2968 119.7382 120.458 119.8037 119.9949 122.2497 117.7554 110.3135 112.002 112.0044 104.7686 104.7853 112.456 108.5592 110.2441 110.3018 108.8542 108.8504 109.9892 108.594 109.8024 110.5164 108.8604 108.9175 110.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 16 16 16 17 17 17 12 13 24 25 26 27 28 29 9 14 9 14 8 14 8 14 10 18 10 18 21 22 23 21 22 23 9 18 9 18 14 19 14 19 13 20 13 20 11 20 11 20 -53.2426 -179.9969 76.1557 -67.4574 59.9973 164.7277 -50.8256 179.9944 76.0611 -30.0167 149.9986 -178.1101 62.7361 -58.9268 -163.8211 77.2557 -44.4069 -179.964 -0.0039 0.0197 179.9797 179.9561 -0.0036 -0.0001 -179.9598 0.003 -179.4909 179.9603 0.4664 -179.9807 -63.7012 63.7176 0.0626 116.3421 -116.2391 -179.9917 -0.5099 -0.0071 179.4747 179.9965 -0.0345 0.0119 179.9808 -179.9521 0.0458 0.0084 -179.9937 -0.0125 179.9895 -179.9817 0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44942 LenC2= 7856 LenP2D= 24608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00289 0.00841 0.01394 0.01599 0.01699 0.01933 0.01998 0.02156 0.02158 0.02164 0.02179 0.02185 0.02191 0.02209 0.02819 0.03122 0.07102 0.07268 0.10137 0.10249 0.10385 0.10861 0.10868 0.11816 0.12556 0.13366 0.15006 0.15777 0.15933 0.15991 0.16002 0.16010 0.16012 0.16018 0.16030 0.16159 0.16240 0.16504 0.17259 0.20832 0.21100 0.22077 0.22437 0.23720 0.24635 0.24970 0.25066 0.25120 0.26296 0.28089 0.28491 0.32989 0.33725 0.34223 0.34247 0.34363 0.34445 0.34486 0.34492 0.34513 0.34520 0.35121 0.35219 0.35506 0.36004 0.40931 0.42222 0.42643 0.43061 0.44341 0.45403 0.46174 0.46504 0.46689 0.47159 0.48498 0.55892 0.70516 0.78183 0.82074 RFO step: Lambda=-1.34295308D-07. 1 2 3 0.00173516 0.00000151 0.00000000 0.00000091 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.88562 3.30537 3.24646 3.24960 2.66304 2.80363 2.80769 2.44650 2.44463 2.79993 2.70183 2.67820 2.86429 2.66602 2.67120 2.68068 2.06831 2.64596 2.06511 2.06448 2.08398 2.08523 2.08505 2.07770 2.08877 2.08482 2.07747 2.08908 2.08422 2.06770 2.06287 2.07092 1.71647 1.72544 1.75167 2.17082 2.07682 2.05874 2.14412 2.05929 2.07977 2.03301 2.19026 2.05989 2.14456 2.02167 2.11621 2.13367 2.02146 2.12806 2.11980 2.07709 2.08612 2.06746 2.08955 2.12618 2.10173 2.06640 2.11502 1.91974 1.94526 1.94882 1.90217 1.90403 1.84169 1.82328 1.93467 1.91924 1.92860 1.92725 1.92841 1.82326 1.93282 1.91838 1.92783 1.92853 1.93049 -0.85372 -3.09680 1.40721 -0.71302 1.53332 -2.99291 -0.91549 3.10890 1.35929 -0.57800 2.60467 2.91527 0.83779 -1.29972 2.96601 0.89039 -1.24791 -3.12739 0.01420 0.01541 -3.12619 -3.14019 0.00141 0.00858 -3.13301 0.00973 -3.11144 -3.13849 0.02353 3.12591 -1.04550 1.00943 -0.00840 2.10338 -2.12489 -3.11002 0.01104 -0.01168 3.10938 3.10313 -0.03755 0.00190 -3.13879 3.13062 -0.00192 -0.01097 3.13967 0.00914 3.14142 -3.13338 -0.00110 -0.00013 0.00015 -0.00004 -0.00004 -0.00008 -0.00005 -0.00002 0.00005 0.00004 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00079 0.00045 0.00001 -0.00004 -0.00009 0.00009 0.00019 0.00011 0.00011 -0.00004 0.00005 -0.00005 0.00008 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00013 0.00021 -0.00007 -0.00028 -0.00007 -0.00009 0.00036 0.00013 -0.00009 0.00000 0.00008 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00004 0.00010 -0.00004 -0.00006 0.00002 -0.00006 0.00003 0.00001 0.00005 -0.00006 0.00003 0.00008 -0.00011 -0.00007 -0.00003 -0.00008 0.00004 0.00000 0.00015 -0.00009 -0.00001 -0.00007 0.00012 0.00006 -0.00001 -0.00003 -0.00007 -0.00004 0.00007 0.00008 -0.00001 0.00022 0.00012 0.00026 0.00124 0.00125 0.00094 -0.00156 -0.00146 -0.00131 0.00010 0.00014 -0.00032 -0.00040 -0.00033 0.00158 0.00155 0.00164 0.00033 0.00034 0.00039 0.00040 0.00003 0.00002 0.00012 0.00011 -0.00002 -0.00004 -0.00010 -0.00012 -0.00032 -0.00033 -0.00022 -0.00023 -0.00024 -0.00013 0.00004 0.00006 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00019 -0.00007 -0.00005 -0.00008 -0.00013 -0.00011 -0.00001 -0.00001 -0.00012 -0.00002 -0.00001 -0.00005 0.00006 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00006 0.00010 -0.00003 -0.00006 0.00003 -0.00002 -0.00009 -0.00009 0.00011 -0.00008 -0.00003 -0.00004 0.00003 0.00002 0.00008 -0.00003 -0.00005 -0.00004 -0.00002 0.00006 0.00003 0.00004 -0.00008 0.00002 -0.00005 0.00002 -0.00002 -0.00008 0.00010 0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00012 0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00004 -0.00006 -0.00003 0.00000 -0.00003 0.00002 0.00008 -0.00002 0.00008 0.00007 0.00111 0.00107 0.00100 -0.00106 -0.00109 -0.00105 -0.00005 -0.00005 -0.00037 -0.00037 -0.00035 -0.00031 -0.00023 -0.00032 0.00031 0.00031 0.00033 0.00033 0.00003 0.00003 0.00002 0.00001 0.00001 0.00008 0.00003 0.00009 -0.00017 -0.00014 -0.00027 -0.00019 -0.00015 -0.00029 -0.00004 -0.00010 -0.00004 -0.00010 0.00003 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00006 0.00003 -0.00082 0.00064 -0.00006 -0.00009 -0.00017 -0.00004 0.00008 0.00010 0.00010 -0.00016 0.00004 -0.00007 0.00003 0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00030 -0.00010 -0.00034 -0.00004 -0.00010 0.00027 0.00004 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00005 0.00008 0.00000 -0.00009 0.00006 -0.00006 0.00000 0.00006 -0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00006 0.00004 0.00003 -0.00006 0.00001 -0.00005 0.00009 0.00006 -0.00005 -0.00009 -0.00010 -0.00004 0.00005 0.00010 0.00008 0.00021 0.00020 0.00033 0.00235 0.00232 0.00194 -0.00262 -0.00255 -0.00236 0.00005 0.00009 -0.00069 -0.00077 -0.00068 0.00127 0.00132 0.00132 0.00064 0.00065 0.00072 0.00073 0.00006 0.00005 0.00014 0.00012 0.00000 0.00004 -0.00007 -0.00003 -0.00049 -0.00047 -0.00049 -0.00042 -0.00039 -0.00041 0.00001 -0.00004 -0.00003 -0.00007 -0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00004 -0.00006 -0.00002 0.00002 -0.00002 0.00004 0.00000 3.88480 3.30602 3.24640 3.24951 2.66287 2.80359 2.80776 2.44660 2.44473 2.79978 2.70187 2.67813 2.86432 2.66609 2.67124 2.68065 2.06831 2.64595 2.06510 2.06450 2.08397 2.08522 2.08504 2.07769 2.08876 2.08481 2.07746 2.08907 2.08421 2.06772 2.06293 2.07123 1.71637 1.72510 1.75162 2.17071 2.07709 2.05878 2.14415 2.05921 2.07982 2.03300 2.19022 2.05994 2.14464 2.02167 2.11613 2.13373 2.02140 2.12806 2.11985 2.07708 2.08607 2.06750 2.08955 2.12613 2.10173 2.06640 2.11501 1.91970 1.94522 1.94878 1.90224 1.90407 1.84172 1.82323 1.93468 1.91919 1.92869 1.92731 1.92836 1.82317 1.93272 1.91834 1.92787 1.92864 1.93056 -0.85351 -3.09659 1.40754 -0.71067 1.53564 -2.99097 -0.91810 3.10635 1.35693 -0.57795 2.60476 2.91458 0.83702 -1.30040 2.96728 0.89171 -1.24659 -3.12676 0.01485 0.01612 -3.12546 -3.14013 0.00145 0.00872 -3.13288 0.00972 -3.11140 -3.13856 0.02350 3.12542 -1.04596 1.00893 -0.00882 2.10299 -2.12530 -3.11001 0.01101 -0.01171 3.10931 3.10312 -0.03758 0.00192 -3.13878 3.13055 -0.00195 -0.01103 3.13965 0.00916 3.14141 -3.13334 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.006362 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869848e-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 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 2.0562 1.7491 1.718 1.7196 1.4092 1.4836 1.4858 1.2946 1.2936 1.4817 1.4297 1.4172 1.5157 1.4108 1.4135 1.4186 1.0945 1.4002 1.0928 1.0925 1.1028 1.1035 1.1034 1.0995 1.1053 1.1032 1.0994 1.1055 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 9 9 9 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 16 17 7 11 11 12 15 15 12 13 13 9 14 14 10 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.4707 118.1938 118.6552 98.3467 98.8604 100.3632 124.3787 118.9931 117.957 122.8493 117.9884 119.1622 116.4832 125.4926 118.0231 122.874 115.8332 121.25 122.2501 115.8209 121.9291 121.4555 119.0085 119.5258 118.4568 119.7223 121.8209 120.4201 118.3959 121.1818 109.993 111.4554 111.6593 108.9865 109.0929 105.521 104.4663 110.8484 109.9645 110.5008 110.4236 110.4899 104.4653 110.7422 109.9153 110.4565 110.4969 110.6088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 16 16 16 17 17 17 12 13 24 25 26 27 28 29 9 14 9 14 8 14 8 14 10 18 10 18 21 22 23 21 22 23 9 18 9 18 14 19 14 19 13 20 13 20 11 20 11 -48.9144 -177.4333 80.6271 -40.8531 87.8527 -171.481 -52.4536 178.1269 77.8818 -33.1168 149.2369 167.0326 48.0018 -74.4683 169.9397 51.0155 -71.5 -179.1865 0.8134 0.8828 -179.1173 -179.9196 0.0805 0.4918 -179.5081 0.5574 -178.2722 -179.822 1.3484 179.1016 -59.9025 57.8358 -0.4813 120.5146 -121.7471 -178.191 0.6327 -0.6691 178.1546 177.7964 -2.1517 0.1086 -179.8394 179.3713 -0.1098 -0.6288 179.8901 0.5238 179.9902 -179.5293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950313 0.000000 3.049337 1.621188 0.000000 3.038035 1.628574 2.508454 0.000000 3.059769 1.627043 2.525142 2.510994 0.000000 7.757226 7.503022 6.263445 8.758135 7.841220 0.000000 7.319780 7.191621 6.287904 8.654383 7.184091 2.195175 0.000000 6.908580 6.670407 5.573393 8.032463 6.865684 1.253582 1.253577 0.000000 4.834944 4.466561 3.659003 5.936047 4.479632 3.577717 2.747388 2.451655 0.000000 3.600034 2.672270 1.368882 3.851185 3.256319 4.923380 4.944087 4.204530 2.409502 0.000000 5.653042 5.278724 4.151099 6.613467 5.545131 2.306063 2.305968 1.422446 1.394865 2.782218 0.000000 3.723272 3.093573 2.387252 4.555685 3.158662 4.722079 4.141057 3.724292 1.394950 1.391190 2.416085 0.000000 4.638062 3.875840 2.386956 4.824704 4.610052 4.102193 4.720612 3.708451 2.789642 1.391197 2.415805 2.416066 0.000000 5.570001 5.040031 3.658857 6.144912 5.598418 2.707686 3.561600 2.427770 2.415947 2.409621 1.394729 2.789915 1.394874 0.000000 5.524847 5.360179 4.872899 6.907692 5.053325 4.157936 2.495374 2.904474 1.494682 3.768048 2.519514 2.486022 4.284063 3.795701 0.000000 3.617422 2.638358 3.013726 1.417837 3.852243 9.011256 9.220900 8.450243 6.609517 4.317791 7.044426 5.306938 4.951883 6.327970 7.749052 0.000000 3.497120 2.635952 3.880036 3.177050 1.417496 9.041930 8.164320 7.993703 5.550887 4.610013 6.738243 4.325878 5.983379 6.920929 5.844640 4.577532 0.000000 3.394296 2.780893 2.646460 4.303135 2.438395 5.675972 4.789923 4.590434 2.141411 2.162587 3.391218 1.083872 3.405018 3.873638 2.661969 5.288011 3.412979 0.000000 5.002218 4.164312 2.632703 4.781874 5.094849 4.752051 5.675948 4.578309 3.876093 2.155962 3.399055 3.401917 1.086455 2.152331 5.370509 4.615267 6.480410 4.307043 0.000000 6.460144 5.962422 4.515378 6.944867 6.610923 2.433067 3.931733 2.684689 3.415605 3.379734 2.178247 3.876297 2.130586 1.086984 4.694024 6.959656 7.956389 4.960124 2.441157 0.000000 5.130871 4.984098 4.807813 6.535397 4.449716 5.235537 3.572905 3.984602 2.139891 3.942105 3.420475 2.552415 4.763535 4.555837 1.097993 7.524601 5.039136 2.256742 5.827888 5.541256 0.000000 5.754557 5.935108 5.532561 7.534136 5.791228 4.145773 2.334038 2.951092 2.158531 4.409187 2.880345 3.202690 4.809157 4.186918 1.094949 8.307116 6.502663 3.395001 5.876080 4.983487 1.737080 0.000000 6.503037 6.130795 5.531601 7.605633 5.651485 4.145732 2.334628 2.951360 2.158640 4.408479 2.880541 3.202168 4.808541 4.186709 1.095051 8.478376 6.438194 3.389920 5.875480 4.983389 1.737356 1.820452 0.000000 4.580135 3.553922 3.957687 2.047134 4.525858 9.978555 10.222967 9.440696 7.599347 5.288030 8.031843 6.279887 5.886307 7.277474 8.727454 1.092792 5.087542 6.215273 5.468153 7.868402 8.467111 9.330361 9.411652 0.000000 3.248957 2.917697 3.480792 2.067862 4.330628 9.192912 9.396725 8.641215 6.844077 4.661804 7.268233 5.591251 5.259061 6.575464 7.950747 1.092587 4.935646 5.571672 4.942588 7.187906 7.729328 8.379101 8.778450 1.777535 0.000000 4.008021 2.889772 2.634904 2.068817 4.141163 8.290821 8.709500 7.839033 6.210271 3.820136 6.456801 4.999272 4.203097 5.589371 7.478468 1.092910 5.123633 5.192769 3.709734 6.120574 7.400590 8.057775 8.155408 1.777756 1.790137 0.000000 4.564451 3.535932 4.549962 3.942175 2.047277 9.441291 8.462815 8.367399 5.949854 5.196937 7.168019 4.815688 6.553178 7.426535 6.111984 5.358017 1.092794 3.875868 7.080751 8.465220 5.255393 6.861740 6.543556 5.755175 5.844992 5.850927 0.000000 3.280815 3.024834 4.315511 3.881374 2.062203 8.966936 7.910749 7.860825 5.419011 4.839318 6.687488 4.323715 6.224179 7.029272 5.511319 5.208997 1.092678 3.319448 6.829494 8.091663 4.618463 6.029801 6.184151 5.824974 5.377840 5.760255 1.777678 0.000000 3.559690 2.789910 4.218540 2.809651 2.071480 9.827644 9.083382 8.832119 6.412964 5.175674 7.524486 5.116630 6.497814 7.560882 6.819517 4.137419 1.093341 4.296475 6.848780 8.555017 6.051994 7.436820 7.460583 4.488344 4.446546 4.872655 1.778852 1.791881 0.000000 0.8394942 0.1936420 0.1754464 -18.78837 -18.78820 -14.21226 -10.00732 -9.96917 -9.96644 -9.96445 -9.95171 -9.94042 -9.93499 -9.92980 -9.89574 -7.67534 -6.51780 -5.70060 -5.68788 -5.68764 -4.73406 -4.73317 -4.73280 -1.14239 -1.06455 -1.01161 -0.99226 -0.97209 -0.83828 -0.77115 -0.74058 -0.73358 -0.68072 -0.67092 -0.66128 -0.64474 -0.58910 -0.58206 -0.53640 -0.51980 -0.50556 -0.49120 -0.48967 -0.47616 -0.45184 -0.44087 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1.09671 1.11468 1.13383 1.15045 1.16052 1.19916 1.20823 1.30196 1.34592 1.37642 1.42628 1.52053 1.59906 1.61517 1.73907 1.79575 4.58146 4.69406 4.72891 5.12778 5.13513 5.20298 6.24878 7.31774 22.24390 22.47654 22.48620 22.50994 22.55928 22.63859 22.64647 22.69773 22.78414 31.35474 41.43467 41.46848 41.48555 41.54149 41.59103 166.63101 191.50240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07131 -76.54245 -18.83810 -18.81707 -18.81375 -18.78837 -18.78820 -14.21226 -10.00732 -9.96917 -9.96644 -9.96445 -9.95171 -9.94042 -9.93499 -9.92980 -9.89574 -7.67534 -6.51780 -5.70060 -5.68788 -5.68764 -4.73406 -4.73317 -4.73280 -1.14239 -1.06455 -1.01161 -0.99226 -0.97209 -0.83828 -0.77115 -0.74058 -0.73358 -0.68072 -0.67092 -0.66128 -0.64474 -0.58910 -0.58206 -0.53640 -0.51980 -0.50556 -0.49120 -0.48967 -0.47616 -0.45184 -0.44087 -0.43486 -0.43067 -0.42584 -0.42474 -0.41981 -0.39972 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74110 1.22727 0.97812 1.00927 1.07609 0.91824 1.80458 1.80375 1.78743 0.21028 0.21047 0.21282 0.77197 0.76089 0.56293 0.85755 0.84272 0.36530 0.74223 1.22733 0.95364 1.02635 1.01780 0.39732 1.82912 1.82984 1.83411 0.16606 0.16576 0.16164 0.54465 0.55452 0.65522 0.41256 0.37675 0.28978 1.13211 0.85961 0.91811 0.92634 1.02004 1.24278 1.25522 0.23862 0.46502 0.45883 1.13222 0.85955 0.92752 0.92142 1.14926 1.05409 1.27914 0.39483 0.26376 0.46427 1.13221 0.85957 0.92537 0.92626 1.21287 1.06326 1.20912 0.44106 0.26001 0.43144 1.13266 0.85890 0.98399 0.91911 1.20724 1.06588 1.05194 0.35214 0.26774 0.36675 1.13265 0.85889 0.98366 0.92522 1.32072 0.96749 1.04177 0.40928 0.18180 0.37068 1.15952 0.83050 0.89719 0.58468 1.02674 0.96243 0.98367 0.18141 0.03738 0.30578 1.17438 0.81383 0.76475 0.35104 0.93026 0.92869 0.73785 -0.12370 -0.16796 0.17761 1.17441 0.81394 0.78185 0.23992 0.75434 0.98458 0.81647 -0.07415 -0.12713 0.18176 1.17422 0.81386 0.76175 0.34646 0.80278 0.96294 0.87624 -0.02514 -0.13379 0.21377 1.17427 0.81393 0.75068 0.55126 0.93549 0.93147 0.79821 0.10844 0.21410 0.24512 1.17430 0.81408 0.74964 0.54842 0.91971 0.94057 0.79083 0.06445 0.14825 0.23584 1.17436 0.81401 0.75736 0.54088 0.94139 0.94549 0.74123 0.10999 0.10946 0.21103 1.17415 0.81423 0.72727 0.71019 0.94837 0.86052 0.94177 0.20516 0.15143 0.24795 1.17427 0.81441 0.74875 0.65840 0.98771 0.70922 0.97244 0.19944 0.04917 0.17873 1.17428 0.81442 0.75043 0.65313 0.86702 0.80970 0.99022 0.12739 0.09134 0.20403 0.51360 0.18797 0.51342 0.22204 0.50971 0.19838 0.51768 0.26792 0.50798 0.23453 0.50814 0.23670 0.51447 0.23665 0.51523 0.24512 0.51588 0.23983 0.51441 0.23603 0.51557 0.24156 0.51592 0.23846 5.8038 -0.2710 1.2641 5.9461 -131.2488 -98.0234 -120.8720 -1.6045 1.4023 2.1055 -14.5341 18.6914 -4.1573 -1.6045 1.4023 2.1055 70.7907 -24.7421 61.1081 -1.4294 -10.9334 32.9344 -72.1492 -5.6066 24.8869 9.6542 -6624.3458 -1157.6910 -564.2817 -103.5062 138.1507 9.9061 25.0541 169.6757 22.6241 -1063.6589 -1122.9950 -305.3150 48.3144 63.5911 -12.7030 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 0 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056180 0.000000 3.273579 1.749129 0.000000 3.243001 1.717951 2.623586 0.000000 3.252087 1.719612 2.634975 2.640317 0.000000 7.986767 7.687008 6.317478 8.922021 8.082881 0.000000 7.614181 7.490727 6.473129 8.981217 7.548561 2.272991 0.000000 7.150784 6.890460 5.676697 8.261002 7.139022 1.294631 1.293641 0.000000 5.025415 4.653388 3.771156 6.170495 4.695852 3.697061 2.876122 2.549572 0.000000 3.779247 2.798038 1.409219 3.999940 3.389766 4.963418 5.075053 4.271132 2.466918 0.000000 5.834176 5.428995 4.199578 6.781218 5.730460 2.381552 2.395165 1.481661 1.429747 2.792087 0.000000 3.905356 3.259604 2.476798 4.769767 3.354300 4.801084 4.285523 3.807174 1.417242 1.410797 2.420732 0.000000 4.829739 3.992029 2.391657 4.925566 4.743647 4.110179 4.833631 3.761133 2.883707 1.413540 2.446268 2.461208 0.000000 5.759099 5.168564 3.675132 6.263549 5.752696 2.710442 3.639186 2.457347 2.490333 2.417599 1.418557 2.812717 1.400183 0.000000 5.677927 5.532487 4.990673 7.148944 5.259113 4.392040 2.737235 3.100483 1.515718 3.830228 2.618778 2.514853 4.397628 3.912470 0.000000 3.609509 2.761028 3.428121 1.483616 4.053380 9.424205 9.724249 8.901094 7.032150 4.742634 7.454381 5.700221 5.387322 6.750835 8.121887 0.000000 3.696838 2.749566 4.056510 3.327712 1.485765 9.387518 8.634906 8.366564 5.845606 4.811472 7.010637 4.594330 6.189664 7.156385 6.132051 4.659964 0.000000 3.551149 2.924423 2.724950 4.519442 2.626399 5.791386 4.980126 4.708758 2.170477 2.170305 3.418759 1.094504 3.445152 3.906756 2.687388 5.612490 3.680420 0.000000 5.167208 4.229024 2.589521 4.805375 5.173225 4.761072 5.794608 4.640522 3.976235 2.173494 3.448398 3.444689 1.092809 2.183647 5.489460 5.034287 6.625088 4.335927 0.000000 6.676873 6.120734 4.565194 7.090454 6.783781 2.306216 3.900647 2.610194 3.462261 3.421594 2.163285 3.904605 2.176696 1.092477 4.779734 7.441825 8.207227 4.998744 2.542027 0.000000 5.250338 5.124346 4.903233 6.759574 4.628913 5.458292 3.829338 4.174872 2.157907 3.978180 3.500802 2.567642 4.848692 4.646469 1.102794 7.832308 5.307136 2.266733 5.910160 5.611153 0.000000 5.948141 6.147478 5.684452 7.815556 6.052162 4.357863 2.505058 3.104950 2.176825 4.491369 2.961457 3.256984 4.929103 4.297869 1.103458 8.674737 6.855446 3.467320 6.005630 5.052173 1.795993 0.000000 6.698570 6.359135 5.684959 7.903149 5.915588 4.332364 2.499133 3.087808 2.179292 4.501069 2.952128 3.266313 4.930634 4.289042 1.103360 8.940606 6.787833 3.468856 6.007981 5.038961 1.797103 1.756877 0.000000 4.561033 3.636262 4.328960 2.055463 4.655575 10.407418 10.730873 9.899921 8.010921 5.696251 8.444559 6.653108 6.326406 7.712044 9.082380 1.099471 5.071131 6.509816 5.906588 8.378032 8.747662 9.682070 9.863923 0.000000 3.083786 2.930919 3.882775 2.142460 4.362135 9.630113 9.832296 9.068702 7.178318 5.060960 7.653365 5.888090 5.749638 7.039579 8.184857 1.105330 4.800788 5.748582 5.486815 7.749048 7.863164 8.620278 9.091103 1.811580 0.000000 4.016910 3.122661 3.214556 2.129783 4.535823 8.834894 9.373344 8.443798 6.822428 4.429473 7.037041 5.578911 4.800204 6.165845 8.052812 1.103241 5.397009 5.703960 4.272446 6.739440 7.911721 8.590238 8.840111 1.809015 1.814555 0.000000 4.627396 3.634770 4.672942 4.262385 2.057203 9.542842 8.622304 8.467446 5.952054 5.249220 7.188786 4.833028 6.629306 7.475785 6.045212 5.660967 1.099350 3.851687 7.154604 8.539209 5.147908 6.836152 6.559345 6.034464 5.873066 6.343578 0.000000 3.194725 2.932765 4.429957 3.750586 2.143138 9.495628 8.627034 8.433695 5.901934 5.067443 7.120962 4.723164 6.458854 7.357640 6.067876 4.891769 1.105492 3.762040 6.951692 8.421270 5.192425 6.641214 6.832525 5.393623 4.779943 5.669636 1.811128 0.000000 4.138164 3.082061 4.461028 3.057347 2.130800 10.206905 9.600417 9.248822 6.768722 5.444505 7.848123 5.450823 6.755475 7.843872 7.167050 4.307353 1.102923 4.629032 7.038058 8.855677 6.380285 7.901463 7.816285 4.492412 4.515982 5.165667 1.809458 1.815732 0.000000 0.7868885 0.1786527 0.1635123 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9045 NPrTT= 44942 LenC2= 7744 LenP2D= 24015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.50D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1518.57644390329 -1518.76446544760 -0.188021544313 -1519.04370210571 -0.279236658114 -1519.06240213596 -0.018700030246 -1519.06132796348 0.001074172481 -1519.08842362549 -0.027095662015 -1519.09118454556 -0.002760920062 -1519.09130256273 -0.000118017175 -1519.09132417238 -0.000021609653 -1519.09162835012 -0.000304177737 -1519.09162769241 0.000000657716 -1519.09162933814 -0.000001645731 -1519.09162942740 -0.000000089261 -1519.09162974145 -0.000000314052 -1519.09162977178 -0.000000030329 -1519.09162977293 -0.000000001155 -1519.09162977308 -0.000000000147 -1519.09162977306 0.000000000022 -1519.09162977 18 1.515310071009e+03 -6.642844230316e+03 2.078093273120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28340529e+00 -1.06624842e-01 4.97336514e-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 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003493246 0.009738444 -0.049276048 0.012319440 0.013504266 -0.025938831 -0.018121475 -0.042268978 0.028650702 0.030416126 0.003957720 0.028903807 -0.020074320 0.010684562 0.037734130 -0.027262368 -0.047216377 0.001033025 -0.025123552 0.044623265 -0.004816614 0.005328755 -0.003501935 0.000518115 -0.002316111 0.024492666 -0.001756237 -0.008491306 0.007162554 -0.001524993 0.017943529 -0.011667546 0.002024070 -0.004634556 0.005007096 -0.001141459 -0.002166684 -0.015587155 0.001409552 0.004511002 -0.018089393 0.002561621 0.019047799 0.020437132 0.000202687 0.008269844 -0.026794656 -0.006909159 0.017578304 0.023539653 -0.003085583 0.003929215 0.004196205 0.000992724 0.003502374 -0.003797950 0.000240581 -0.006698876 0.000438781 -0.000627638 0.009271744 0.001089744 0.000611167 -0.009752912 0.000667739 0.001211766 -0.009519418 0.000514017 -0.002785921 0.004386299 0.001726085 0.003255325 0.000653743 -0.002675749 -0.009666526 -0.005326884 -0.006157793 0.001598022 -0.002141698 0.000144450 0.005726410 -0.000130782 0.005662502 -0.007218913 0.008096012 0.000170650 -0.001925781 0.049276048 0.015526652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1519.13548814337 -1519.13551007113 -0.000021927757 -1519.13550880507 0.000001266054 -1519.13551034237 -0.000001537300 -1519.13551034485 -0.000000002480 -1519.13551037869 -0.000000033837 -1519.13551038806 -0.000000009369 -1519.13551038844 -0.000000000384 -1519.13551038848 -0.000000000042 -1519.13551038849 -0.000000000009 -1519.13551039 10 1.513488324801e+03 -6.530508316166e+03 2.023438761089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74115 1.22720 0.97911 1.00880 1.08713 0.91729 1.80459 1.80404 1.78411 0.21082 0.21095 0.21388 0.76431 0.75693 0.50746 0.89950 0.89307 0.38891 0.74234 1.22717 0.95587 1.02501 1.03563 0.45435 1.82730 1.82786 1.83110 0.16657 0.16636 0.16280 0.51595 0.52364 0.60440 0.39532 0.36610 0.30502 1.13239 0.85933 0.94011 0.94544 0.98152 1.21852 1.21659 0.25365 0.47621 0.46786 1.13247 0.85934 0.94537 0.94476 1.12583 1.08522 1.17900 0.40772 0.33751 0.43965 1.13247 0.85932 0.94520 0.94914 1.17340 1.04288 1.17241 0.43423 0.30648 0.44975 1.13276 0.85884 0.98981 0.93096 1.22535 1.00839 1.05471 0.37902 0.25980 0.37790 1.13275 0.85884 0.98961 0.93396 1.29296 0.96093 1.03632 0.41043 0.21871 0.37405 1.15967 0.83046 0.89410 0.65266 1.00222 0.94126 0.96179 0.18098 0.04607 0.30964 1.17445 0.81390 0.76331 0.39123 0.91025 0.91269 0.73506 -0.13756 -0.17526 0.18166 1.17450 0.81397 0.78080 0.30300 0.74602 0.96559 0.80388 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-0.208574 0.021154 0.430261 0.388577 0.200638 -0.482922 -0.365081 -0.339511 -0.770188 -0.476923 -0.475777 0.277890 0.265513 0.291439 0.215563 0.257327 0.254749 0.249971 0.243446 0.244698 0.250645 0.240603 0.249847 0.00000 2.74318921e+00 1.54115351e-01 1.73809715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9725 0.3917 0.4418 6.9974 -126.2913 -97.9518 -121.9672 -1.6719 -1.6388 2.8996 -10.8879 17.4516 -6.5637 -1.6719 -1.6388 2.8996 142.0706 -13.0278 49.0877 3.9620 -4.0926 20.3638 -67.2968 -1.9209 21.6323 14.0022 -6969.3825 -1179.1505 -618.8929 -107.8740 100.2361 22.5640 30.3375 162.8984 19.6090 -1126.2547 -1216.0723 -321.9281 75.1750 56.6182 2.0570 0 -1519.1355104 4.883E-9 4.306E-5 -8.0948655,12.9748388,-4.8799733,-1.2430105,-1.2183792,2.1557868 C01 [X(C9H12N1O5P1S1)] 2.7431892 0.1541154 0.1738097 @ -0.000008485 -0.000036809 0.000123796 0.000143986 0.000136523 -0.000164641 -0.000176014 -0.000069772 0.000057040 -0.000019778 -0.000018455 -0.000047388 -0.000008311 -0.000014928 -0.000053647 -0.000011552 -0.000047694 0.000010317 -0.000021003 0.000033806 -0.000010689 0.000075839 0.000005079 0.000021627 0.000017500 0.000019063 0.000000685 0.000107690 -0.000012340 0.000023507 -0.000021416 -0.000025921 0.000003813 -0.000052072 0.000011736 -0.000013522 -0.000019417 -0.000000327 0.000004680 0.000001817 0.000009373 0.000002008 0.000021764 0.000013725 0.000002346 -0.000000815 0.000031481 0.000026589 0.000019563 -0.000009925 0.000027706 0.000006311 -0.000005653 0.000001163 0.000000965 0.000002924 0.000003293 -0.000010123 0.000000983 0.000004963 -0.000003833 -0.000012624 0.000000810 -0.000007952 -0.000006636 0.000003136 -0.000007351 -0.000006123 -0.000005001 -0.000001872 0.000003446 0.000002122 -0.000002898 -0.000001464 0.000002649 -0.000000826 0.000004615 -0.000005876 -0.000006178 0.000002280 -0.000010342 -0.000005903 -0.000003179 -0.000005343 -0.000009635 -0.000003184 -0.000005799 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000031200 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12NO5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.1387609999999 0 1 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14637.inp" -scrdir="/scratch/" chk=000031200-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 000031200 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 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 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 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000047 0.059112 0.019401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.4456966424 210 480 210 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056181 0.000000 3.273579 1.749128 0.000000 3.243001 1.717951 2.623586 0.000000 3.252087 1.719611 2.634974 2.640316 0.000000 7.986767 7.687008 6.317479 8.922021 8.082881 0.000000 7.614180 7.490726 6.473129 8.981216 7.548561 2.272991 0.000000 7.150783 6.890459 5.676697 8.261002 7.139022 1.294631 1.293640 0.000000 5.025415 4.653388 3.771156 6.170494 4.695851 3.697062 2.876122 2.549572 0.000000 3.779247 2.798037 1.409219 3.999940 3.389766 4.963418 5.075053 4.271133 2.466918 0.000000 5.834176 5.428994 4.199578 6.781217 5.730460 2.381552 2.395165 1.481661 1.429747 2.792087 0.000000 3.905356 3.259604 2.476798 4.769767 3.354300 4.801084 4.285522 3.807173 1.417242 1.410798 2.420732 0.000000 4.829739 3.992029 2.391657 4.925566 4.743647 4.110179 4.833631 3.761133 2.883707 1.413540 2.446268 2.461208 0.000000 5.759099 5.168564 3.675132 6.263549 5.752696 2.710442 3.639186 2.457347 2.490334 2.417599 1.418557 2.812718 1.400183 0.000000 5.677927 5.532487 4.990674 7.148945 5.259113 4.392040 2.737234 3.100482 1.515718 3.830229 2.618778 2.514852 4.397628 3.912470 0.000000 3.609510 2.761029 3.428120 1.483616 4.053379 9.424205 9.724248 8.901094 7.032150 4.742634 7.454381 5.700222 5.387322 6.750835 8.121888 0.000000 3.696838 2.749566 4.056510 3.327712 1.485765 9.387518 8.634905 8.366563 5.845606 4.811472 7.010637 4.594330 6.189664 7.156386 6.132052 4.659965 0.000000 3.551149 2.924422 2.724951 4.519441 2.626399 5.791386 4.980125 4.708758 2.170477 2.170306 3.418759 1.094505 3.445153 3.906757 2.687388 5.612491 3.680420 0.000000 5.167208 4.229023 2.589521 4.805375 5.173225 4.761073 5.794608 4.640522 3.976235 2.173493 3.448398 3.444689 1.092809 2.183647 5.489461 5.034286 6.625088 4.335927 0.000000 6.676872 6.120734 4.565194 7.090454 6.783780 2.306216 3.900647 2.610194 3.462261 3.421594 2.163285 3.904604 2.176696 1.092476 4.779734 7.441824 8.207227 4.998745 2.542027 0.000000 5.250338 5.124345 4.903233 6.759574 4.628913 5.458292 3.829337 4.174871 2.157908 3.978181 3.500802 2.567642 4.848693 4.646470 1.102795 7.832308 5.307136 2.266733 5.910160 5.611153 0.000000 5.948140 6.147478 5.684452 7.815556 6.052162 4.357863 2.505057 3.104950 2.176825 4.491369 2.961457 3.256984 4.929103 4.297869 1.103458 8.674737 6.855446 3.467320 6.005629 5.052172 1.795993 0.000000 6.698569 6.359135 5.684959 7.903149 5.915588 4.332364 2.499132 3.087808 2.179292 4.501070 2.952128 3.266313 4.930634 4.289043 1.103359 8.940607 6.787833 3.468856 6.007981 5.038961 1.797103 1.756876 0.000000 4.561033 3.636262 4.328960 2.055464 4.655574 10.407418 10.730873 9.899921 8.010921 5.696251 8.444559 6.653108 6.326406 7.712044 9.082381 1.099471 5.071131 6.509816 5.906587 8.378032 8.747663 9.682070 9.863923 0.000000 3.083787 2.930919 3.882774 2.142460 4.362135 9.630113 9.832295 9.068702 7.178317 5.060959 7.653364 5.888090 5.749638 7.039579 8.184857 1.105330 4.800788 5.748582 5.486814 7.749048 7.863164 8.620278 9.091102 1.811581 0.000000 4.016911 3.122661 3.214556 2.129783 4.535822 8.834894 9.373343 8.443797 6.822428 4.429472 7.037040 5.578911 4.800203 6.165845 8.052812 1.103241 5.397009 5.703960 4.272445 6.739439 7.911721 8.590237 8.840110 1.809016 1.814555 0.000000 4.627396 3.634769 4.672942 4.262385 2.057203 9.542843 8.622304 8.467446 5.952055 5.249220 7.188787 4.833029 6.629307 7.475786 6.045213 5.660967 1.099350 3.851687 7.154603 8.539209 5.147908 6.836152 6.559345 6.034464 5.873066 6.343578 0.000000 3.194725 2.932764 4.429957 3.750585 2.143137 9.495629 8.627034 8.433695 5.901934 5.067443 7.120962 4.723164 6.458854 7.357640 6.067877 4.891769 1.105491 3.762040 6.951691 8.421270 5.192426 6.641215 6.832525 5.393622 4.779942 5.669635 1.811128 0.000000 4.138164 3.082062 4.461028 3.057347 2.130800 10.206906 9.600417 9.248822 6.768722 5.444505 7.848123 5.450823 6.755476 7.843873 7.167051 4.307354 1.102923 4.629032 7.038058 8.855677 6.380285 7.901464 7.816285 4.492412 4.515982 5.165668 1.809458 1.815732 0.000000 C9H12NO5PS 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 0 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29S1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7868884 0.1786527 0.1635123 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= 9045 NPrTT= 44942 LenC2= 7744 LenP2D= 24015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.50D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1518.59627180301 -1518.78349826796 -0.187226464946 -1519.05674439533 -0.273246127376 -1519.06462687497 -0.007882479639 -1519.08359020340 -0.018963328433 -1519.12879781546 -0.045207612053 -1519.13448226766 -0.005684452199 -1519.13536439021 -0.000882122552 -1519.13544058483 -0.000076194624 -1519.13544932157 -0.000008736742 -1519.13545134314 -0.000002021569 -1519.13546931505 -0.000017971903 -1519.13546995623 -0.000000641186 -1519.13546960907 0.000000347162 -1519.13546994978 -0.000000340714 -1519.13547004967 -0.000000099884 -1519.13547005545 -0.000000005778 -1519.13547005574 -0.000000000299 -1519.13547005578 -0.000000000035 -1519.13547005581 -0.000000000030 -1519.13547006 20 1.513488568958e+03 -6.530508862366e+03 2.023439126710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138727. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 6.01D+02 1.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 6.86D+02 9.28D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 2.03D+00 1.56D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 1.32D-03 3.61D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 3.29D-07 8.29D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 3.66D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 3.83D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.180 2.640 168.041 4.625 7.014 117.191 427.147 8.574 378.678 24.836 41.677 267.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.900S Mon May 1 11:19:45 2017 -88.08772 -76.53816 -18.83384 -18.82353 -18.82266 -18.79391 -18.79254 -14.20657 -10.00430 -9.97558 -9.97199 -9.97101 -9.95977 -9.94000 -9.93586 -9.93406 -9.90362 -7.68828 -6.50699 -5.71477 -5.70089 -5.70066 -4.72344 -4.72296 -4.72290 -1.10311 -1.01273 -0.97424 -0.95860 -0.94616 -0.82083 -0.74613 -0.73009 -0.71503 -0.66598 -0.65946 -0.65168 -0.63070 -0.57892 -0.56819 -0.53191 -0.50169 -0.48706 -0.48431 -0.46436 -0.46379 -0.44118 -0.42999 -0.42720 -0.42208 -0.41805 -0.41592 -0.41362 -0.39823 -0.39035 -0.38277 -0.37236 -0.36029 -0.34276 -0.32974 -0.32714 -0.31355 -0.31053 -0.28386 -0.28105 -0.26234 -0.25294 -0.25102 -0.24610 -0.23736 -0.23414 -0.23036 -0.13269 -0.10164 -0.06585 -0.05475 -0.03965 -0.03193 0.00351 0.05093 0.05529 0.07142 0.07868 0.08909 0.09713 0.10107 0.10638 0.12438 0.13686 0.13824 0.14578 0.14921 0.15673 0.15908 0.16245 0.16708 0.17087 0.18371 0.19650 0.19709 0.21215 0.21902 0.23094 0.23536 0.23600 0.24203 0.25030 0.26606 0.27989 0.28341 0.29020 0.30078 0.31238 0.33073 0.33745 0.34346 0.34675 0.35097 0.35199 0.37409 0.38284 0.38793 0.40357 0.41183 0.42595 0.45307 0.45726 0.47574 0.47877 0.49463 0.50135 0.51894 0.54179 0.55724 0.55891 0.56591 0.58078 0.58510 0.59841 0.60626 0.62245 0.63245 0.64798 0.66343 0.68010 0.68607 0.72258 0.72936 0.74495 0.74801 0.77115 0.79742 0.82126 0.83472 0.85182 0.87464 0.88399 0.89060 0.90959 0.91567 0.92717 0.95508 0.97753 0.98267 1.00929 1.03763 1.04024 1.05705 1.07118 1.08613 1.09088 1.09199 1.12626 1.16227 1.19407 1.21152 1.28997 1.32243 1.37512 1.41856 1.48016 1.57183 1.58997 1.73943 1.75539 4.54986 4.68154 4.68605 5.10927 5.12333 5.17770 6.21214 7.26433 22.24205 22.46460 22.47318 22.50686 22.55402 22.62283 22.62779 22.68455 22.75428 31.34957 41.40051 41.44719 41.46325 41.53266 41.56162 166.57297 191.45178 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.199343 0.867448 -0.491643 -0.456910 -0.465322 -0.217537 -0.208575 0.021168 0.430218 0.388576 0.200589 -0.482905 -0.365107 -0.339427 -0.770187 -0.476952 -0.475789 0.277883 0.265524 0.291425 0.215566 0.257316 0.254750 0.249976 0.243452 0.244702 0.250653 0.240603 0.249850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O O O N C C C C C C C C C -0.199343 0.867448 -0.491643 -0.456910 -0.465322 -0.217537 -0.208575 0.021168 0.430218 0.388576 0.200589 -0.205022 -0.099583 -0.048002 -0.042555 0.261178 0.265316 0.00000 -2.73490795e+00 1.63555165e-01 -2.69292891e-01 2.44179576e+02 2.63960104e+00 1.68040891e+02 4.62517363e+00 7.01354854e+00 1.17190914e+02 -0.2984 0.0008 0.0010 0.0014 8.3797 11.8296 19.3206 23.9678 33.0128 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 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 17.2163 23.9168 32.6201 46.9651 53.4479 81.4969 93.7464 118.2479 126.1418 133.1574 160.2132 185.7113 204.2753 225.6454 233.0560 237.6860 277.5805 282.2374 316.0727 361.6344 370.2302 389.8100 431.3395 443.5227 466.8259 516.3105 558.1665 566.8353 589.6526 661.6747 667.3164 689.7629 697.0657 725.0020 757.0878 784.0139 841.9304 879.1177 941.9308 955.9767 972.2230 984.7377 1015.8786 1041.2899 1059.1272 1113.4422 1114.9968 1131.6581 1132.3159 1137.7564 1163.7787 1203.5260 1231.5794 1279.5753 1349.0821 1383.8645 1404.4723 1417.6139 1422.9343 1424.7571 1453.6876 1457.7254 1458.9603 1466.9842 1469.2564 1470.6334 1475.3903 1580.6950 1606.8557 2988.0034 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