Gaussian 09 GINC-KIMIK2077 CBGUSER 000085616 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1558.inp" -scrdir="/scratch/" chk=000085616.chk nprocshared=4 mem=3GB #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 000085616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 R30 1 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 15 16 8 15 6 7 8 7 14 10 12 11 9 14 15 13 18 13 19 20 21 22 23 24 17 25 26 27 28 29 1.3569 1.4313 1.2291 1.2207 1.4154 1.4111 1.4094 1.3009 1.3624 1.3454 1.5048 1.4892 1.4868 1.3346 1.4658 1.4313 1.0855 1.3325 1.0839 1.0947 1.0948 1.0965 1.084 1.0859 1.5138 1.0958 1.0957 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 15 6 6 7 7 4 4 10 4 4 5 2 2 4 8 8 14 6 6 13 7 7 13 6 6 6 20 20 21 10 10 11 5 5 9 1 1 3 1 1 1 17 17 25 16 16 16 27 27 28 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 8 8 14 10 12 12 5 11 11 4 9 9 14 15 15 13 18 18 13 19 19 20 21 22 21 22 22 11 23 23 9 24 24 3 9 9 17 25 26 25 26 26 27 28 29 28 29 29 115.3324 119.6439 121.18 119.1762 116.9705 120.602 121.276 118.122 124.8677 117.9922 117.1401 127.3964 117.806 114.7975 118.9426 123.4303 117.6271 121.4829 121.7541 116.7629 119.7163 118.7312 121.5525 110.9396 110.9397 112.0142 109.9183 106.4182 106.4185 120.5627 118.4659 120.9714 125.2455 113.8048 120.9489 127.7569 108.6553 123.5877 109.0061 109.4537 109.4699 109.7586 109.7632 109.3751 110.9671 110.6012 110.5843 108.857 108.8571 106.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 16 16 15 15 15 7 7 8 8 6 6 8 8 6 6 7 7 14 14 7 7 4 4 12 12 4 4 4 10 10 10 4 4 5 5 2 2 4 4 8 8 15 15 8 8 14 14 6 6 18 18 7 7 19 19 1 1 1 25 25 25 26 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 7 7 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 9 17 25 26 10 12 10 12 5 11 5 11 2 9 2 9 4 11 9 24 13 18 13 18 20 21 22 20 21 22 13 19 13 19 14 15 14 15 5 24 5 24 1 3 1 3 11 23 11 23 10 23 10 23 27 28 29 27 28 29 27 28 29 -0.0109 -179.9696 -179.9948 -59.9379 59.9329 -0.0106 179.9998 179.991 0.0015 180.0 -0.0262 -0.0016 179.9722 -0.0097 -179.9887 179.992 0.0129 -0.0091 -179.9831 0.0076 -179.678 0.0447 -179.988 -179.9654 0.0019 61.2314 -61.2476 179.9916 -118.7584 118.7626 0.0018 0.0302 -179.9662 -179.9939 0.0097 -179.9954 0.0311 -0.0142 -179.9877 0.0043 179.6689 179.9793 -0.3562 -30.0567 149.9824 149.9695 -29.9913 -0.0405 179.9649 179.9906 -0.0039 0.002 179.9964 179.9983 -0.0073 179.958 -59.1235 59.0507 60.0894 -178.992 -60.8179 -60.151 60.7676 178.9417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 8001 NPrTT= 41434 LenC2= 7205 LenP2D= 23924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00323 0.00581 0.00836 0.01213 0.01353 0.01418 0.01589 0.01634 0.01876 0.01928 0.02090 0.02230 0.02258 0.02355 0.02541 0.02589 0.02683 0.04110 0.05459 0.05496 0.05712 0.05807 0.06279 0.07001 0.07364 0.11169 0.13535 0.14373 0.15722 0.15930 0.15979 0.15996 0.16002 0.16011 0.16026 0.16076 0.16167 0.17612 0.21708 0.22134 0.23105 0.23253 0.24403 0.24613 0.24888 0.24922 0.24992 0.25690 0.26914 0.28547 0.31049 0.31897 0.32658 0.33802 0.33993 0.34159 0.34163 0.34227 0.34247 0.34284 0.34411 0.34519 0.35339 0.35344 0.35522 0.35549 0.36118 0.37274 0.39530 0.41560 0.42101 0.48509 0.52989 0.53869 0.55776 0.56988 0.62875 0.74852 0.86116 0.93307 RFO step: Lambda=-1.84369161D-07. 1 2 3 0.00162789 0.00000106 0.00000000 0.00000066 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.62486 2.82584 2.37266 2.38443 2.67144 2.69964 2.87170 2.57341 2.56462 2.63960 2.85868 2.70042 2.74201 2.66374 2.80995 2.69338 2.06494 2.62453 2.06311 2.08362 2.08100 2.08467 2.06765 2.06927 2.88173 2.08846 2.08888 2.08907 2.08517 2.08434 2.01791 2.10533 2.09852 2.07765 2.05719 2.07065 2.12747 2.08376 2.14479 2.07292 2.06543 2.07082 2.24257 1.96904 2.09545 2.15160 2.03353 2.12619 2.05622 2.10067 2.10608 2.02284 2.15415 1.95476 1.95761 1.89017 1.84758 1.90127 1.91157 2.08020 2.09638 2.10622 2.18192 2.03823 2.06282 2.14415 1.98042 2.15736 1.85759 1.88894 1.89387 1.96598 1.96909 1.88567 1.91690 1.93601 1.93194 1.89267 1.89544 1.88987 -0.04125 -3.13086 -3.14126 -1.02395 1.01822 0.08953 -2.99690 -2.98917 0.20759 3.02517 -0.10597 -0.17858 2.97347 0.28054 -2.89930 -2.79915 0.30420 -0.02376 3.10742 0.08453 -3.08002 -0.01196 -3.13819 3.07588 -0.05035 0.81854 -1.25611 2.91549 -2.26748 1.94105 -0.17053 0.04453 -3.11296 -3.08709 0.03861 2.84580 -0.21552 -0.25291 2.96895 0.07006 -3.04828 3.13667 0.01832 -0.32918 2.86485 2.89005 -0.19911 -0.04835 3.12285 3.07750 -0.03449 0.03088 -3.14049 -3.09359 0.01823 3.12474 -1.06646 1.03188 1.05740 -3.13379 -1.03545 -1.08333 1.00866 3.10700 0.00008 -0.00007 -0.00007 -0.00003 0.00002 -0.00002 0.00013 -0.00004 0.00012 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00005 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00002 -0.00009 0.00011 0.00000 -0.00002 0.00002 -0.00004 0.00009 -0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 0.00006 -0.00016 -0.00010 0.00009 -0.00007 0.00056 -0.00003 0.00020 -0.00003 0.00005 0.00011 0.00000 -0.00005 0.00014 0.00013 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00006 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00003 0.00009 0.00011 -0.00006 -0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00010 -0.00008 -0.00002 0.00007 0.00008 -0.00016 0.00009 -0.00029 0.00018 -0.00003 0.00012 -0.00009 0.00006 -0.00009 0.00004 0.00006 0.00005 -0.00015 0.00013 -0.00007 -0.00002 0.00000 -0.00008 0.00009 -0.00001 -0.00012 0.00014 0.00007 -0.00020 0.00012 0.00006 0.00004 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 0.00008 -0.00001 0.00000 -0.00002 -0.00003 -0.00015 -0.00003 0.00046 0.00045 0.00043 -0.00035 -0.00091 -0.00035 -0.00091 0.00038 0.00054 0.00038 0.00054 0.00037 0.00007 0.00036 0.00007 -0.00042 -0.00058 0.00000 -0.00017 -0.00005 -0.00008 0.00049 0.00046 0.00108 0.00084 0.00093 0.00051 0.00028 0.00037 -0.00032 -0.00017 -0.00017 -0.00002 -0.00080 -0.00055 -0.00047 -0.00022 0.00049 0.00067 0.00024 0.00041 -0.00096 -0.00083 -0.00071 -0.00059 0.00027 0.00021 0.00031 0.00025 -0.00008 -0.00002 -0.00024 -0.00018 -0.00030 -0.00027 -0.00025 -0.00035 -0.00032 -0.00030 -0.00028 -0.00025 -0.00023 0.00007 -0.00019 -0.00004 -0.00004 0.00001 -0.00001 0.00013 -0.00006 0.00006 -0.00006 -0.00004 -0.00007 0.00006 -0.00009 0.00002 0.00006 0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00010 0.00006 -0.00003 -0.00002 -0.00001 -0.00005 -0.00021 0.00022 0.00004 -0.00002 -0.00002 -0.00007 0.00016 -0.00009 0.00005 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00008 -0.00002 -0.00010 0.00007 0.00001 0.00002 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00007 0.00010 -0.00001 -0.00009 0.00009 -0.00004 0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00026 -0.00021 0.00060 0.00063 0.00065 -0.00029 0.00047 -0.00058 0.00018 -0.00023 -0.00012 0.00006 0.00017 0.00057 0.00040 0.00027 0.00011 -0.00006 -0.00017 -0.00015 0.00021 0.00047 0.00044 -0.00028 -0.00031 -0.00053 -0.00046 -0.00048 0.00024 0.00031 0.00029 0.00036 0.00014 0.00046 0.00024 -0.00050 -0.00033 -0.00031 -0.00014 0.00036 0.00000 0.00020 -0.00016 -0.00119 -0.00113 -0.00103 -0.00097 -0.00023 -0.00022 -0.00020 -0.00019 -0.00020 -0.00020 0.00004 0.00004 -0.00009 -0.00009 -0.00005 -0.00013 -0.00013 -0.00009 -0.00012 -0.00012 -0.00008 0.00020 -0.00013 -0.00020 -0.00014 0.00011 -0.00009 0.00069 -0.00009 0.00027 -0.00009 0.00002 0.00004 0.00006 -0.00014 0.00016 0.00019 0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00003 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00001 0.00016 -0.00009 -0.00006 -0.00004 -0.00005 -0.00019 0.00023 0.00014 -0.00010 -0.00004 -0.00001 0.00024 -0.00025 0.00014 -0.00033 0.00016 -0.00004 0.00014 -0.00010 0.00005 -0.00016 0.00011 0.00003 -0.00005 -0.00008 0.00014 -0.00005 0.00001 0.00003 -0.00013 0.00010 -0.00003 -0.00020 0.00023 0.00007 -0.00029 0.00022 0.00001 0.00008 0.00000 -0.00002 -0.00003 -0.00004 -0.00010 0.00010 -0.00002 0.00002 -0.00001 0.00001 -0.00042 -0.00023 0.00106 0.00109 0.00108 -0.00064 -0.00044 -0.00093 -0.00073 0.00015 0.00042 0.00044 0.00071 0.00093 0.00048 0.00064 0.00018 -0.00048 -0.00074 -0.00014 0.00004 0.00042 0.00036 0.00021 0.00015 0.00055 0.00038 0.00045 0.00076 0.00059 0.00066 0.00005 -0.00003 0.00030 0.00022 -0.00130 -0.00088 -0.00078 -0.00036 0.00085 0.00067 0.00043 0.00025 -0.00216 -0.00197 -0.00175 -0.00156 0.00004 -0.00001 0.00011 0.00005 -0.00028 -0.00023 -0.00019 -0.00014 -0.00038 -0.00036 -0.00030 -0.00048 -0.00046 -0.00039 -0.00039 -0.00037 -0.00031 2.62506 2.82571 2.37247 2.38429 2.67155 2.69955 2.87239 2.57332 2.56489 2.63951 2.85870 2.70046 2.74207 2.66360 2.81011 2.69357 2.06495 2.62446 2.06314 2.08364 2.08099 2.08471 2.06767 2.06929 2.88176 2.08850 2.08892 2.08908 2.08518 2.08437 2.01790 2.10550 2.09843 2.07759 2.05715 2.07060 2.12728 2.08400 2.14493 2.07282 2.06539 2.07081 2.24281 1.96879 2.09559 2.15127 2.03369 2.12615 2.05636 2.10057 2.10613 2.02268 2.15426 1.95479 1.95756 1.89009 1.84772 1.90121 1.91159 2.08022 2.09625 2.10632 2.18188 2.03804 2.06305 2.14422 1.98013 2.15758 1.85761 1.88902 1.89386 1.96596 1.96907 1.88564 1.91680 1.93611 1.93192 1.89269 1.89543 1.88988 -0.04166 -3.13109 -3.14020 -1.02287 1.01930 0.08889 -2.99734 -2.99010 0.20686 3.02532 -0.10555 -0.17814 2.97418 0.28147 -2.89883 -2.79852 0.30437 -0.02424 3.10668 0.08438 -3.07998 -0.01154 -3.13783 3.07609 -0.05020 0.81908 -1.25573 2.91594 -2.26673 1.94164 -0.16987 0.04457 -3.11299 -3.08679 0.03884 2.84450 -0.21640 -0.25369 2.96859 0.07091 -3.04761 3.13710 0.01858 -0.33133 2.86288 2.88830 -0.20067 -0.04831 3.12284 3.07760 -0.03444 0.03060 -3.14072 -3.09378 0.01809 3.12435 -1.06682 1.03159 1.05693 -3.13424 -1.03584 -1.08373 1.00829 3.10669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.006602 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219908e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 15 16 8 15 6 7 8 7 14 10 12 11 9 14 15 13 18 13 19 20 21 22 23 24 17 25 26 27 28 29 1.389 1.4954 1.2556 1.2618 1.4137 1.4286 1.5196 1.3618 1.3571 1.3968 1.5127 1.429 1.451 1.4096 1.487 1.4253 1.0927 1.3888 1.0917 1.1026 1.1012 1.1032 1.0942 1.095 1.5249 1.1052 1.1054 1.1055 1.1034 1.103 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 15 6 6 7 7 4 4 10 4 4 5 2 2 4 8 8 14 6 6 13 7 7 13 6 6 6 20 20 21 10 10 11 5 5 9 1 1 3 1 1 1 17 17 25 16 16 16 27 27 28 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 8 8 14 10 12 12 5 11 11 4 9 9 14 15 15 13 18 18 13 19 19 20 21 22 21 22 22 11 23 23 9 24 24 3 9 9 17 25 26 25 26 26 27 28 29 28 29 29 115.6176 120.6267 120.2365 119.0404 117.8683 118.6396 121.8949 119.3909 122.8874 118.7695 118.3405 118.6491 128.4898 112.8178 120.0603 123.2775 116.5129 121.822 117.8127 120.3595 120.6694 115.9002 123.4238 111.9992 112.1626 108.2988 105.8587 108.9346 109.5251 119.1865 120.114 120.6775 125.0146 116.7822 118.1907 122.8508 113.4699 123.6076 106.4323 108.2283 108.5106 112.6425 112.8206 108.0412 109.8303 110.9251 110.6919 108.442 108.6006 108.2814 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 16 16 15 15 15 7 7 8 8 6 6 8 8 6 6 7 7 14 14 7 7 4 4 12 12 4 4 4 10 10 10 4 4 5 5 2 2 4 4 8 8 15 15 8 8 14 14 6 6 18 18 7 7 19 19 1 1 1 25 25 25 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 7 7 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 9 17 25 26 10 12 10 12 5 11 5 11 2 9 2 9 4 11 9 24 13 18 13 18 20 21 22 20 21 22 13 19 13 19 14 15 14 15 5 24 5 24 1 3 1 3 11 23 11 23 10 23 10 23 27 28 29 27 28 29 27 28 -2.3632 -179.3849 -179.981 -58.6683 58.3396 5.1294 -171.7096 -171.2668 11.8942 173.3293 -6.0715 -10.2319 170.3673 16.0735 -166.1178 -160.3795 17.4292 -1.3611 178.0421 4.8431 -176.4722 -0.685 -179.8049 176.2348 -2.8851 46.8988 -71.97 167.0454 -129.9171 111.2142 -9.7704 2.5512 -178.3592 -176.8771 2.2124 163.0523 -12.3486 -14.4908 170.1084 4.014 -174.6538 179.7177 1.0499 -18.8606 164.1436 165.5875 -11.4083 -2.7703 178.9259 176.3275 -1.9762 1.7693 -179.9368 -177.2494 1.0445 179.0342 -61.1034 59.1225 60.5848 -179.5528 -59.3268 -62.0705 57.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.528526 0.000000 2.315127 4.012838 0.000000 4.163386 2.366744 4.781252 0.000000 4.638456 4.072568 4.169590 2.404727 0.000000 5.158411 2.898209 6.075179 1.415402 3.664597 0.000000 4.859942 3.600710 4.910773 1.411119 1.300949 2.443436 0.000000 2.797072 1.229119 3.677198 1.409440 2.846630 2.460801 2.432474 0.000000 2.293912 2.329470 2.370288 2.440304 2.394995 3.769215 2.723500 1.486844 0.000000 6.427856 4.239813 7.169246 2.398407 4.098071 1.345414 2.799100 3.687397 4.836282 0.000000 6.323600 4.849253 6.358094 2.486291 2.382805 2.811431 1.489210 3.782105 4.212465 2.400711 0.000000 5.180309 2.696189 6.524980 2.545487 4.947697 1.504844 3.832992 2.927467 4.410837 2.446083 4.314588 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4.255709 0.000000 4.747168 2.476940 6.394889 2.870526 5.192275 2.154186 4.194703 2.930984 4.362108 3.165896 4.832294 1.094737 4.425482 5.211145 5.210920 5.914602 5.839839 3.405300 5.896695 0.000000 4.984487 2.477290 6.250944 2.870649 5.192394 2.154210 4.194787 2.931185 4.362421 3.165943 4.832078 1.094766 4.425223 5.211386 5.211160 6.131279 6.274315 3.405380 5.896346 1.792640 0.000000 6.247578 3.769531 7.618123 3.461548 5.815717 2.168839 4.612202 4.009720 5.486631 2.555675 4.798634 1.096496 3.986914 6.137836 6.511023 7.451363 7.455817 2.291434 5.861172 1.754797 1.754825 0.000000 8.019644 6.128037 8.332268 3.896326 4.484946 3.381857 3.442387 5.305758 6.084472 2.168557 2.106452 4.614610 1.084017 5.690304 7.546849 9.450457 10.039580 2.436789 2.457465 5.278512 5.278124 4.607497 0.000000 3.821150 4.430888 2.566323 3.809814 2.056613 5.220839 3.217287 3.436523 2.109780 5.949059 4.439393 6.209851 5.619969 1.085926 2.598889 4.820235 6.115186 7.028346 4.566571 6.251067 6.252899 7.221662 6.539975 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5.996282 7.102265 6.529640 7.041679 4.671141 4.773248 7.862288 8.409156 5.921987 8.726180 6.048372 3.938981 2.157892 1.095050 8.452056 9.249731 5.263210 5.577759 6.793775 9.780617 6.473510 2.496614 3.062326 1.780186 1.758828 0.000000 0.9875955 0.2982414 0.2354883 -10.02287 -10.02070 -10.00633 -9.98382 -9.94394 -9.94358 -9.93518 -9.93155 -9.92805 -9.92155 -9.90479 -9.88229 -1.02763 -0.99356 -0.94968 -0.94297 -0.87790 -0.78926 -0.75018 -0.73555 -0.70266 -0.65259 -0.64182 -0.62568 -0.59313 -0.57088 -0.53122 -0.51285 -0.50474 -0.47210 -0.46133 -0.45273 -0.45105 -0.43943 -0.41185 -0.40160 -0.39828 -0.38937 -0.37853 -0.37392 -0.35978 -0.35577 -0.35473 -0.34750 -0.34563 -0.33376 -0.33133 -0.31314 -0.29666 -0.29128 -0.26153 -0.25320 -0.23486 -0.22343 -0.20936 -0.20352 -0.09974 -0.08152 -0.03700 -0.02119 0.04387 0.07363 0.08795 0.09043 0.09556 0.10001 0.10218 0.10926 0.11958 0.13084 0.14094 0.14607 0.16058 0.16527 0.16804 0.17473 0.17622 0.17774 0.18761 0.19340 0.19672 0.21196 0.21462 0.21650 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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 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 N 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 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 1.13235 0.85924 0.95456 0.88099 1.06401 1.14899 1.23545 0.20369 0.29237 0.43087 1.13246 0.85918 0.97257 0.85029 1.23799 1.14526 1.02121 0.35156 0.24993 0.36123 1.13247 0.85921 0.97330 0.84477 1.25849 1.10849 1.03595 0.37015 0.29147 0.35134 1.15922 0.83090 0.83560 0.72151 1.00577 0.99560 1.09634 0.11607 0.07636 0.40736 1.15965 0.83030 0.88486 0.72285 0.97776 1.09887 0.90098 -0.06652 0.18967 0.29227 1.17438 0.81404 0.76972 0.26139 0.91758 0.86386 0.78655 -0.08207 -0.15100 0.17004 1.17439 0.81404 0.77906 0.29773 0.94036 0.82948 0.79561 -0.01269 0.11827 0.18523 1.17437 0.81384 0.78423 0.20917 0.84480 0.92004 0.78149 0.11918 0.06277 0.16972 1.17420 0.81381 0.74923 0.43785 0.90953 0.92014 0.83804 0.00110 -0.10049 0.24456 1.17428 0.81406 0.74636 0.54863 0.93074 0.93316 0.80083 0.09917 0.14979 0.23661 1.17436 0.81403 0.75681 0.53071 0.88553 0.97053 0.77191 0.06469 0.10793 0.21628 1.17415 0.81429 0.72651 0.71234 0.95382 0.85130 0.94782 0.17970 0.14839 0.23974 1.17438 0.81405 0.76127 0.48910 0.96298 0.93047 0.74107 0.13637 -0.09410 0.22381 1.17435 0.81389 0.76767 0.51445 0.88935 0.99434 0.73890 0.16584 0.18087 0.19221 1.17445 0.81382 0.80068 0.19358 0.92418 0.81785 0.77310 0.08444 0.08634 0.14710 1.17432 0.81425 0.74942 0.57095 0.69895 0.94721 0.97815 0.02896 0.08703 0.17499 1.17418 0.81434 0.72703 0.67235 0.92758 0.88088 0.92932 0.19825 0.14064 0.21795 0.51700 0.23472 0.51286 0.21097 0.50732 0.22954 0.50742 0.22988 0.51384 0.26316 0.51933 0.22984 0.51738 0.19907 0.51783 0.25671 0.51846 0.26236 0.51238 0.27792 0.51282 0.26069 0.51175 0.24989 3.5804 2.9938 1.0415 4.7819 -77.0743 -102.9962 -99.6023 -0.5202 -3.5193 -2.2255 16.1499 -9.7719 -6.3780 -0.5202 -3.5193 -2.2255 44.2175 9.6272 -5.3146 29.4647 32.3535 16.8833 -2.0881 -2.9659 3.7462 5.3847 -3788.9587 -1374.1274 -178.8906 -98.5134 4.2451 56.7540 -11.4325 12.6768 0.4461 -966.9312 -805.3834 -265.7445 -35.9064 -17.1863 1.4320 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 0 220.13999999999993 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803714 0.000000 2.328718 4.288740 0.000000 4.324346 2.390665 4.898614 0.000000 4.844127 4.151246 4.184091 2.451129 0.000000 5.248980 2.854496 6.186871 1.413667 3.727275 0.000000 5.083806 3.645717 5.016780 1.428586 1.361790 2.469210 0.000000 2.866081 1.255559 3.730675 1.519637 2.919869 2.543885 2.541223 0.000000 2.405328 2.439175 2.424902 2.474860 2.454402 3.776202 2.804703 1.451008 0.000000 6.585596 4.221185 7.311241 2.417111 4.172581 1.396816 2.813089 3.810729 4.889226 0.000000 6.492176 4.810924 6.403437 2.459259 2.396684 2.839770 1.429002 3.842013 4.233642 2.427113 0.000000 5.175824 2.675090 6.630563 2.558650 4.999086 1.512747 3.864370 2.990459 4.385081 2.512669 4.348989 0.000000 7.136242 5.044906 7.420670 2.826099 3.670544 2.466166 2.448592 4.337594 5.091466 1.425274 1.388840 3.840022 0.000000 3.667845 3.658258 2.831727 2.772026 1.357139 4.179366 2.328968 2.478191 1.409592 4.977134 3.631877 5.158415 4.775983 0.000000 1.389018 3.068651 1.261784 3.885374 3.754744 5.081390 4.282679 2.585382 1.486962 6.289181 5.709987 5.407975 6.570942 2.463599 0.000000 1.495371 4.169029 2.735707 5.819121 6.162942 6.722547 6.531306 4.353436 3.776458 8.071000 7.950189 6.536233 8.628544 4.892598 2.441643 0.000000 2.419037 4.485174 4.225892 6.450267 7.250756 7.092397 7.393128 5.007291 4.814386 8.481740 8.764866 6.576385 9.248042 6.077859 3.709348 1.524946 0.000000 7.366112 4.877880 8.281431 3.398517 5.263612 2.137626 3.905023 4.675656 5.858029 1.092719 3.418936 2.672893 2.190835 6.041255 7.206233 8.826522 9.090191 0.000000 7.162459 5.732891 6.743430 3.423039 2.561847 3.929702 2.144037 4.677960 4.805669 3.442988 1.091750 5.438445 2.188880 3.915055 6.226863 8.571579 9.506392 4.359072 0.000000 4.576549 2.525417 6.218610 2.819970 5.115471 2.180312 4.156894 2.886054 4.145192 3.307852 4.848416 1.102605 4.528230 5.058821 4.977765 5.865376 5.811149 3.544760 5.903675 0.000000 5.053830 2.368225 6.616029 2.979778 5.388820 2.181271 4.336218 3.056367 4.502106 3.201696 4.921638 1.101220 4.478965 5.418396 5.389358 6.342732 6.305376 3.343032 5.998014 1.758417 0.000000 6.226913 3.766315 7.704909 3.432081 5.816315 2.133843 4.584074 4.066811 5.437183 2.557508 4.780534 1.103160 3.975204 6.118652 6.485498 7.557632 7.499325 2.254942 5.855893 1.795017 1.800467 0.000000 8.229248 6.107784 8.455961 3.919923 4.556635 3.449476 3.445357 5.429796 6.159142 2.189387 2.162560 4.701476 1.094153 5.750523 7.642600 9.720922 10.334840 2.526733 2.548679 5.439217 5.340347 4.639149 0.000000 3.968146 4.560239 2.462286 3.866124 2.092878 5.271062 3.307532 3.458950 2.155074 6.033058 4.487112 6.226780 5.724858 1.095013 2.616396 4.942855 6.287371 7.105202 4.565465 6.062513 6.465436 7.194789 6.642770 0.000000 2.119298 4.553981 2.690048 6.236102 6.402762 7.210789 6.864233 4.743354 4.084020 8.540082 8.287343 7.106547 9.029786 5.106421 2.695336 1.105166 2.201018 9.331461 8.854602 6.561631 6.795279 8.163891 10.117153 5.052562 0.000000 2.123105 4.916042 2.659944 6.251743 6.296783 7.232080 6.810712 4.883654 4.080986 8.533132 8.222078 7.150072 8.990347 4.992070 2.697479 1.105385 2.203381 9.329453 8.758626 6.412463 7.096268 8.152711 10.069023 4.864223 1.788841 0.000000 3.393758 5.566913 4.868433 7.538317 8.224798 8.197577 8.442458 6.082902 5.797058 9.587087 9.828149 7.661634 10.342542 7.001294 4.573254 2.165948 1.105486 10.191708 10.540483 6.884746 7.363961 8.566445 11.430880 7.099687 2.547068 2.559251 0.000000 2.678792 4.505900 4.643615 6.322530 7.268503 6.849952 7.314331 4.999184 4.918393 8.216047 8.636124 6.244174 9.038909 6.175537 3.993004 2.178282 1.103422 8.765872 9.412898 5.354704 6.113383 7.087508 10.107343 6.460976 3.114755 2.548109 1.792039 0.000000 2.658504 4.081266 4.651251 6.281751 7.339479 6.800936 7.340487 4.837426 4.900343 8.196817 8.673923 6.167514 9.052443 6.249302 3.975979 2.175012 1.102986 8.741351 9.478906 5.506302 5.734544 7.074028 10.129509 6.588208 2.550986 3.113778 1.793471 1.788201 0.000000 0.9642798 0.2854379 0.2239338 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= 189 189 189 189 189 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 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= 8001 NPrTT= 41434 LenC2= 7162 LenP2D= 23672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.07D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.194923442632 -798.237830176240 -0.042906733608 -798.352149687151 -0.114319510911 -796.596158395064 1.755991292087 -798.468892350896 -1.872733955832 -798.508796229725 -0.039903878829 -798.579709514266 -0.070913284540 -798.613592946575 -0.033883432309 -798.616195115182 -0.002602168607 -798.616557568907 -0.000362453725 -798.616584761760 -0.000027192854 -798.616587363074 -0.000002601314 -798.616686585572 -0.000099222498 -798.616686532999 0.000000052572 -798.616686803328 -0.000000270329 -798.616686961546 -0.000000158218 -798.616686994567 -0.000000033021 -798.616686995190 -0.000000000622 -798.616686995422 -0.000000000232 -798.616686995417 0.000000000005 -798.616686995428 -0.000000000012 -798.616686995 21 7.962549490653e+02 -4.229658826658e+03 1.452421492441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40863050e+00 1.17785768e+00 4.09758267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001730142 0.008722286 0.009573911 0.002393872 0.056105770 -0.011073929 -0.035105893 -0.038211351 -0.015313478 0.025637205 0.007982389 0.001183451 -0.013252144 -0.029782728 0.003095094 -0.021495545 0.023869599 -0.004807954 0.065337171 0.006023684 0.004599052 -0.048692475 -0.044363511 0.003758797 0.010839471 0.035319360 -0.003918641 0.036728037 -0.012801225 0.004924770 -0.049741022 -0.023387831 -0.001467663 -0.003815688 0.003664967 -0.000849802 0.027528802 0.033112072 -0.001741805 0.012570026 -0.056765011 0.006847426 0.040131227 0.030370631 0.006659554 -0.029891501 0.007548805 0.000783531 0.007039413 0.005435786 0.002351594 -0.002473062 0.007219590 -0.001147121 -0.005530889 -0.007653929 0.000514791 -0.008150436 0.001863512 -0.001291955 -0.008118305 0.001958958 -0.000607525 0.009321017 -0.002864331 0.001186196 0.007648664 -0.001120294 0.000809235 -0.005986973 -0.004384893 -0.000671068 -0.002534122 -0.004808958 -0.006065269 -0.003682119 -0.007768504 0.000526967 -0.006744550 -0.000181681 -0.000447459 0.000398479 0.000477516 0.006549658 0.001371482 0.004419321 -0.003960359 0.065337171 0.019634489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.651884120586 -798.651906637666 -0.000022517080 -798.651905412295 0.000001225371 -798.651906879071 -0.000001466776 -798.651906880331 -0.000000001260 -798.651906896087 -0.000000015756 -798.651906897322 -0.000000001235 -798.651906897403 -0.000000000080 -798.651906897414 -0.000000000012 -798.651906897 9 7.949433729362e+02 -4.182882001364e+03 1.429911278914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 N 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 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 1.13243 0.85922 0.95462 0.90279 1.02869 1.13182 1.24882 0.22376 0.30894 0.45776 1.13252 0.85914 0.97533 0.86511 1.26962 1.08622 1.02382 0.39348 0.24113 0.35065 1.13253 0.85917 0.97378 0.86193 1.23182 1.11103 1.03330 0.37926 0.29682 0.39078 1.15937 0.83082 0.83757 0.76422 0.99462 0.97710 1.06208 0.18974 0.07444 0.40926 1.15973 0.83028 0.88527 0.75261 0.96797 1.07950 0.89366 -0.05656 0.21631 0.30328 1.17448 0.81405 0.77388 0.30541 0.90618 0.86402 0.75541 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0.23700 0.50935 0.20501 0.51297 0.25745 0.51287 0.26110 0.50764 0.28595 0.50900 0.26366 0.50812 0.25396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.248840 -0.197011 -0.270427 -0.299219 -0.032046 0.406925 0.147148 0.154752 0.027124 -0.365987 -0.288214 -0.736702 -0.152355 -0.384368 0.203242 -0.223190 -0.672237 0.240538 0.275954 0.256170 0.282706 0.213386 0.249728 0.285633 0.229587 0.226032 0.206407 0.227343 0.237921 0.00000 1.60714381e+00 1.29930328e+00 4.19446909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0850 3.3025 1.0661 5.3600 -74.4008 -103.3628 -100.3956 -1.4165 -1.8574 1.9362 18.3190 -10.6431 -7.6759 -1.4165 -1.8574 1.9362 42.1937 17.3103 -2.3879 30.6562 37.0455 4.8457 -8.6062 -6.2082 3.0406 -0.5558 -3897.1699 -1442.1287 -155.9450 -95.7961 51.3969 69.5897 15.6466 62.8180 16.7157 -1020.8292 -834.4473 -268.3806 8.4993 16.9741 16.0087 0 -798.6519069 9.447E-9 5.737E-5 13.6197072,-7.91286,-5.7068472,-1.0531692,-1.380921,1.4395431 C01 [X(C12H12N2O3)] 1.6071438 1.2993033 0.4194469 @ -0.000099348 0.000068855 0.000037143 0.000078639 -0.000051746 0.000006848 0.000006260 0.000031683 -0.000007239 0.000151873 -0.000080205 0.000020991 0.000133190 0.000016905 0.000001417 0.000103711 0.000074611 -0.000012974 -0.000051740 -0.000051632 -0.000010944 -0.000261172 0.000153267 -0.000022445 0.000134098 -0.000070570 0.000014590 -0.000071264 0.000031856 0.000002639 0.000033902 0.000051933 0.000007909 -0.000064820 -0.000012011 -0.000004162 0.000008822 -0.000081960 0.000000708 -0.000163419 0.000049189 -0.000000344 -0.000025735 -0.000101536 -0.000012801 0.000096742 0.000000732 -0.000031999 -0.000000124 0.000016415 0.000007111 0.000010234 0.000000798 0.000006551 -0.000016902 -0.000016257 0.000000568 -0.000002308 -0.000001408 0.000004454 -0.000003234 -0.000007231 -0.000009325 0.000004334 0.000002783 -0.000002911 0.000007488 0.000015746 0.000003271 0.000020695 -0.000013363 0.000001936 -0.000015929 -0.000015009 -0.000001446 -0.000011523 -0.000007136 0.000013739 -0.000005539 -0.000008688 -0.000005379 -0.000000182 0.000001545 0.000000569 0.000003247 0.000002433 -0.000008475 220.13999999999993 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000085616 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2390.inp" -scrdir="/scratch/" chk=000085616-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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| 0.000285 0.000056 0.009297 0.002636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.014525e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.3754409522 194 456 194 61 61 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 0 220.13999999999993 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803714 0.000000 2.328717 4.288740 0.000000 4.324346 2.390665 4.898613 0.000000 4.844127 4.151246 4.184091 2.451129 0.000000 5.248980 2.854496 6.186871 1.413668 3.727275 0.000000 5.083806 3.645717 5.016780 1.428586 1.361791 2.469210 0.000000 2.866082 1.255560 3.730675 1.519637 2.919868 2.543885 2.541222 0.000000 2.405329 2.439175 2.424902 2.474859 2.454402 3.776202 2.804703 1.451007 0.000000 6.585596 4.221185 7.311241 2.417111 4.172582 1.396815 2.813089 3.810729 4.889225 0.000000 6.492176 4.810924 6.403437 2.459259 2.396685 2.839770 1.429002 3.842012 4.233642 2.427114 0.000000 5.175824 2.675090 6.630562 2.558651 4.999087 1.512748 3.864370 2.990459 4.385080 2.512669 4.348989 0.000000 7.136242 5.044907 7.420670 2.826100 3.670544 2.466166 2.448592 4.337594 5.091466 1.425275 1.388840 3.840023 0.000000 3.667846 3.658259 2.831727 2.772026 1.357139 4.179366 2.328968 2.478191 1.409592 4.977135 3.631877 5.158416 4.775984 0.000000 1.389018 3.068651 1.261784 3.885373 3.754745 5.081390 4.282679 2.585382 1.486963 6.289181 5.709987 5.407975 6.570943 2.463600 0.000000 1.495370 4.169029 2.735707 5.819120 6.162941 6.722547 6.531306 4.353435 3.776459 8.070999 7.950189 6.536232 8.628544 4.892598 2.441643 0.000000 2.419037 4.485174 4.225891 6.450267 7.250757 7.092397 7.393128 5.007291 4.814386 8.481740 8.764866 6.576385 9.248043 6.077860 3.709348 1.524946 0.000000 7.366112 4.877880 8.281430 3.398518 5.263613 2.137625 3.905023 4.675655 5.858029 1.092719 3.418936 2.672893 2.190835 6.041255 7.206233 8.826521 9.090191 0.000000 7.162458 5.732890 6.743430 3.423039 2.561846 3.929702 2.144037 4.677960 4.805668 3.442988 1.091750 5.438445 2.188880 3.915054 6.226863 8.571578 9.506392 4.359071 0.000000 4.576550 2.525417 6.218609 2.819971 5.115472 2.180313 4.156894 2.886055 4.145192 3.307852 4.848416 1.102605 4.528230 5.058822 4.977765 5.865376 5.811149 3.544760 5.903675 0.000000 5.053830 2.368225 6.616028 2.979778 5.388820 2.181270 4.336217 3.056367 4.502105 3.201695 4.921637 1.101219 4.478965 5.418396 5.389357 6.342731 6.305376 3.343031 5.998014 1.758416 0.000000 6.226913 3.766315 7.704908 3.432082 5.816315 2.133843 4.584074 4.066811 5.437183 2.557508 4.780534 1.103160 3.975205 6.118653 6.485498 7.557631 7.499326 2.254942 5.855893 1.795016 1.800468 0.000000 8.229247 6.107783 8.455961 3.919923 4.556635 3.449476 3.445356 5.429795 6.159141 2.189387 2.162560 4.701476 1.094152 5.750523 7.642600 9.720921 10.334839 2.526733 2.548678 5.439217 5.340347 4.639149 0.000000 3.968146 4.560240 2.462287 3.866124 2.092878 5.271062 3.307532 3.458950 2.155074 6.033058 4.487112 6.226780 5.724858 1.095013 2.616396 4.942855 6.287372 7.105201 4.565465 6.062514 6.465436 7.194789 6.642769 0.000000 2.119298 4.553981 2.690048 6.236102 6.402762 7.210789 6.864234 4.743354 4.084020 8.540082 8.287344 7.106547 9.029787 5.106422 2.695336 1.105166 2.201018 9.331462 8.854602 6.561631 6.795280 8.163892 10.117153 5.052563 0.000000 2.123105 4.916042 2.659944 6.251743 6.296783 7.232080 6.810712 4.883654 4.080986 8.533132 8.222078 7.150072 8.990348 4.992070 2.697479 1.105386 2.203381 9.329453 8.758625 6.412464 7.096268 8.152711 10.069023 4.864224 1.788840 0.000000 3.393758 5.566913 4.868433 7.538317 8.224798 8.197577 8.442458 6.082902 5.797058 9.587086 9.828148 7.661633 10.342543 7.001294 4.573254 2.165948 1.105485 10.191707 10.540482 6.884746 7.363961 8.566445 11.430880 7.099688 2.547068 2.559251 0.000000 2.678792 4.505900 4.643615 6.322529 7.268503 6.849951 7.314330 4.999184 4.918394 8.216047 8.636124 6.244173 9.038909 6.175537 3.993004 2.178282 1.103423 8.765871 9.412898 5.354703 6.113382 7.087508 10.107343 6.460977 3.114756 2.548110 1.792039 0.000000 2.658504 4.081267 4.651251 6.281751 7.339479 6.800936 7.340487 4.837426 4.900344 8.196817 8.673923 6.167514 9.052444 6.249302 3.975978 2.175012 1.102986 8.741351 9.478906 5.506302 5.734545 7.074029 10.129509 6.588209 2.550986 3.113778 1.793471 1.788202 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,12,16,13,10,11,14,6,9,7,8,15,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:29OO1O1NN2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s4s5;s2s4;s8;s6;s7;s6;s10s11;s5s9;s1s3s9;s1;s16;s10;s11;s12;s12;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9642797 0.2854379 0.2239338 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= 8001 NPrTT= 41434 LenC2= 7162 LenP2D= 23672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.07D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.248131481432 -798.203121567087 0.045009914345 -798.244444702256 -0.041323135169 -796.019519873129 2.224924829127 -798.468186724903 -2.448666851774 -798.425535763468 0.042650961435 -798.528210387755 -0.102674624287 -798.634258136460 -0.106047748706 -798.648389515885 -0.014131379425 -798.651497348107 -0.003107832222 -798.651837204383 -0.000339856276 -798.651863009571 -0.000025805189 -798.651865104842 -0.000002095270 -798.651866546954 -0.000001442113 -798.651907377561 -0.000040830607 -798.651907453856 -0.000000076295 -798.651907550880 -0.000000097024 -798.651907699422 -0.000000148542 -798.651907724564 -0.000000025143 -798.651907725031 -0.000000000466 -798.651907725149 -0.000000000119 -798.651907725181 -0.000000000031 -798.651907725202 -0.000000000021 -798.651907725 23 7.949433466612e+02 -4.182881999652e+03 1.429911304313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 7.42D+02 1.72D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.91D+02 2.58D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.44D+00 1.01D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 1.26D-03 2.88D-03. 67 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 2.44D-07 4.06D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.74D-11 3.53D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 2.31D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.156 -8.834 175.109 4.378 3.200 75.876 481.957 -26.100 425.266 18.731 23.338 124.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1682.900S 2017-06-14T05:40:37.000+02:00 -18.79463 -18.75468 -18.74748 -14.10007 -14.00948 -10.02687 -10.02334 -10.00937 -9.99569 -9.95552 -9.95114 -9.94854 -9.94130 -9.94012 -9.93254 -9.91274 -9.88780 -0.99806 -0.97653 -0.92926 -0.91718 -0.86363 -0.77990 -0.74533 -0.73016 -0.69406 -0.65969 -0.62575 -0.62041 -0.58139 -0.57157 -0.53167 -0.50843 -0.49666 -0.47406 -0.45159 -0.44636 -0.43724 -0.42585 -0.41733 -0.40061 -0.39400 -0.38366 -0.37839 -0.37012 -0.36386 -0.35948 -0.35211 -0.34586 -0.34475 -0.34204 -0.32575 -0.31042 -0.29415 -0.29219 -0.25984 -0.24642 -0.23251 -0.22361 -0.21773 -0.20448 -0.11135 -0.09206 -0.05036 -0.03033 0.03634 0.06225 0.06314 0.07879 0.08640 0.09701 0.10044 0.10924 0.11189 0.11726 0.12371 0.13703 0.14698 0.15896 0.16290 0.16648 0.17010 0.17509 0.18526 0.18799 0.19522 0.20615 0.20709 0.21245 0.22274 0.23230 0.24443 0.25301 0.25712 0.26875 0.27781 0.27868 0.28438 0.28924 0.29877 0.30191 0.31006 0.31616 0.32033 0.32490 0.33503 0.33706 0.34150 0.34622 0.35635 0.36151 0.37825 0.38822 0.39167 0.39954 0.40411 0.41661 0.43324 0.44699 0.46120 0.46584 0.47218 0.49708 0.50015 0.51032 0.52966 0.53716 0.55627 0.55820 0.57824 0.59102 0.60557 0.63034 0.65138 0.67058 0.68564 0.71271 0.72668 0.75007 0.75849 0.80323 0.81662 0.84732 0.85880 0.86246 0.87217 0.87565 0.89947 0.90514 0.92910 0.94667 0.95083 0.95638 0.97227 0.97672 1.00898 1.03849 1.06297 1.07258 1.07749 1.08225 1.08811 1.09319 1.11906 1.14667 1.16499 1.22274 1.24847 1.26083 1.28632 1.31752 1.37693 1.40203 1.51324 1.66331 1.71746 1.76562 22.27214 22.36489 22.44690 22.49983 22.51754 22.55707 22.58807 22.60246 22.62673 22.63436 22.69600 22.71165 31.45151 31.55452 41.52214 41.55994 41.56674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.248835 -0.197009 -0.270431 -0.299228 -0.032035 0.406967 0.147026 0.154707 0.027229 -0.365976 -0.288182 -0.736748 -0.152345 -0.384372 0.203248 -0.223203 -0.672281 0.240534 0.275955 0.256179 0.282714 0.213390 0.249726 0.285634 0.229591 0.226037 0.206421 0.227353 0.237935 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 O O O N N C C C C C C C C C C C C -0.248835 -0.197009 -0.270431 -0.299228 -0.032035 0.406967 0.147026 0.154707 0.027229 -0.125442 -0.012227 0.015535 0.097380 -0.098738 0.203248 0.232425 -0.000572 0.00000 -1.56572462e+00 1.31909600e+00 -5.05371005e-01 2.52156135e+02 -8.83378431e+00 1.75108554e+02 4.37799187e+00 3.19968637e+00 7.58757046e+01 -2.5756 -0.0009 -0.0008 -0.0005 3.1942 10.4254 27.5765 45.7439 63.8647 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 27.3802 45.7316 63.8259 65.4898 90.0181 117.6385 185.8498 205.3381 228.2177 233.8051 244.7399 270.1527 294.4189 324.8016 351.0805 369.6784 420.8642 457.0531 459.3083 488.0961 519.6009 561.4516 576.8596 615.2063 664.8277 682.9981 731.7269 752.2119 776.4461 793.7302 798.1780 805.1924 817.9988 861.1278 897.7128 957.2377 970.7059 995.6584 1007.7939 1021.0217 1035.0713 1047.0383 1082.1226 1097.7138 1113.4524 1133.9161 1162.6402 1223.0040 1239.2116 1246.7332 1271.0066 1280.5004 1331.7218 1357.0065 1380.7966 1401.2846 1407.6821 1416.2448 1443.1513 1458.7011 1462.0980 1472.6250 1486.0990 1486.3324 1507.5402 1572.3435 1585.1920 1626.7606 1660.8754 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