Gaussian 09 GINC-KIMIK2065 CBGUSER 000251185 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22922.inp" -scrdir="/scratch/" chk=000251185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251185 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 5 5 12 7 7 8 10 15 9 16 12 17 18 11 19 20 21 22 23 24 25 26 14 27 28 29 30 31 1.3775 1.4639 1.2172 1.2181 1.2067 1.5316 1.5533 1.5408 1.5289 1.1245 1.5373 1.1242 1.5043 1.1126 1.1136 1.5243 1.11 1.1149 1.1022 1.0961 1.0972 1.098 1.097 1.0975 1.514 1.1046 1.1053 1.0971 1.0977 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 2 2 3 7 7 7 8 8 10 5 5 5 6 6 9 6 6 6 12 12 17 7 7 7 11 11 19 6 6 6 21 21 22 9 9 9 24 24 25 1 1 4 1 1 1 14 14 27 13 13 13 29 29 30 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 3 7 7 8 10 15 10 15 15 6 9 16 9 16 16 12 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 8 8 14 27 28 27 28 28 29 30 31 30 31 31 118.3969 125.2979 116.7533 117.9485 111.8791 110.3617 107.9668 110.2945 107.2876 108.9321 108.1053 107.9457 107.0826 114.0399 109.7648 109.6459 112.4216 110.5162 109.4199 110.4573 108.4208 105.3333 112.5681 110.0831 108.6969 110.1097 109.0156 106.1464 111.8648 112.7856 111.4083 107.4214 106.4752 106.5102 112.4149 112.1922 110.8582 107.0842 106.6959 107.2789 122.2922 107.9803 129.7263 109.6449 108.5421 100.8924 112.7289 113.3672 110.9264 111.4063 111.6512 111.2928 107.6729 107.2349 107.3562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 12 12 12 2 2 2 3 3 3 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 8 8 8 15 15 15 5 5 5 6 6 6 16 16 16 6 6 17 17 18 18 7 7 7 19 19 19 20 20 20 1 1 1 27 27 27 28 28 28 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 13 13 13 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 8 14 27 28 6 9 16 6 9 16 5 9 16 5 9 16 5 9 16 12 17 18 12 17 18 12 17 18 21 22 23 21 22 23 21 22 23 11 19 20 11 19 20 11 19 20 1 4 1 4 1 4 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 -1.8708 178.4943 -78.1616 45.3731 162.0001 125.6851 -110.5075 7.4774 -54.4999 69.3075 -172.7077 169.7957 49.743 -73.7246 -66.9937 172.9536 49.486 51.9641 -68.0886 168.4438 53.0187 -70.9058 173.5442 -70.2299 165.8456 50.2956 171.2556 47.3311 -68.219 -66.6472 54.5828 174.3038 57.4807 178.7107 -61.5683 174.9841 -63.7859 55.9351 60.4919 -62.7644 -178.634 -179.3658 57.3779 -58.4917 -55.8339 -179.0902 65.0402 -117.9373 62.464 6.0199 -173.5788 120.9631 -58.6357 -68.3694 52.3925 172.3077 54.8721 175.634 -64.4508 170.9392 -68.2989 51.6163 -170.3939 -49.9665 69.9795 68.5674 -171.0052 -51.0592 -58.5054 61.922 -178.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6624 LenP2D= 22262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.18D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00284 0.00325 0.00406 0.00450 0.00560 0.00592 0.00771 0.00830 0.01989 0.03411 0.03498 0.03643 0.04163 0.04432 0.04460 0.04797 0.04890 0.05076 0.05215 0.05432 0.05455 0.05514 0.05579 0.05621 0.05636 0.05658 0.05777 0.05861 0.06646 0.08499 0.09607 0.11625 0.12257 0.13127 0.13743 0.15369 0.15847 0.15949 0.16000 0.16001 0.16004 0.16011 0.16018 0.16023 0.16922 0.17684 0.19008 0.20368 0.21415 0.22361 0.22641 0.24180 0.24870 0.25035 0.25521 0.26589 0.27352 0.27787 0.28947 0.29334 0.29803 0.30245 0.30924 0.31129 0.31609 0.32139 0.32216 0.32327 0.32670 0.32881 0.33123 0.33189 0.33561 0.33652 0.33912 0.33942 0.33971 0.33995 0.34018 0.34065 0.34286 0.36487 0.49187 0.64642 0.95852 1.00511 RFO step: Lambda=-8.46017680D-08. 1 2 0.00135767 0.00000093 0.00000066 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.64806 2.83283 2.42976 2.43427 2.36823 2.91125 2.94328 2.95303 2.92357 2.09410 2.92395 2.08875 2.87619 2.08084 2.09014 2.91722 2.09121 2.08741 2.08489 2.08656 2.08811 2.08729 2.09007 2.08700 2.89326 2.08630 2.08154 2.08947 2.08655 2.08461 2.03610 2.17516 2.06118 2.04675 1.93638 1.95157 1.86430 1.95123 1.85799 1.89737 1.88483 1.88042 1.80999 2.00935 1.93174 1.93511 1.98844 1.93955 1.87215 1.90044 1.87638 1.88289 1.98128 1.89589 1.87169 1.92547 1.90600 1.88023 1.94260 1.94470 1.92015 1.89881 1.87923 1.87594 1.95370 1.94174 1.92394 1.88131 1.87733 1.88305 2.14686 1.92967 2.20666 1.93245 1.89207 1.80616 1.94354 1.95809 1.92599 1.91338 1.93717 1.93622 1.88588 1.88455 1.90520 -0.00439 3.13541 -1.51610 0.62068 2.66578 2.10885 -1.99379 0.05847 -1.04660 1.13395 -3.09697 3.08633 0.98477 -1.22666 -1.00548 -3.10704 0.96471 1.06822 -1.03334 3.03841 0.95087 -1.20367 3.02528 -1.24070 2.88795 0.83372 2.97289 0.81835 -1.23588 -1.09467 1.02820 3.10697 1.08850 -3.07182 -0.99305 3.13453 -1.02579 1.05298 1.00182 -1.14700 3.10861 3.10579 0.95697 -1.07060 -0.96767 -3.11650 1.13911 -2.08674 1.05299 0.08887 -3.05459 2.12444 -1.01902 -1.12701 0.97909 3.06734 1.00548 3.11158 -1.08335 3.06883 -1.10825 0.98000 -3.04279 -0.96077 1.16062 1.13392 -3.06724 -0.94586 -1.03461 1.04741 -3.11439 0.00000 0.00002 0.00001 0.00008 0.00001 -0.00002 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0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00012 0.00012 0.00000 0.00005 0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00015 0.00007 -0.00006 -0.00002 -0.00006 0.00011 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00008 0.00004 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00010 -0.00001 0.00002 -0.00006 0.00005 -0.00001 0.00003 0.00001 -0.00007 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00000 0.00006 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00018 0.00000 -0.00007 -0.00006 -0.00003 0.00068 0.00066 0.00068 0.00027 0.00026 0.00028 0.00041 0.00036 0.00043 0.00043 0.00038 0.00046 0.00044 0.00039 0.00047 -0.00039 -0.00034 -0.00030 -0.00048 -0.00043 -0.00040 -0.00045 -0.00040 -0.00037 0.00028 0.00032 0.00028 0.00028 0.00032 0.00029 0.00028 0.00031 0.00028 0.00037 0.00034 0.00033 0.00036 0.00033 0.00032 0.00030 0.00026 0.00026 0.00008 -0.00011 0.00001 -0.00018 -0.00006 -0.00025 -0.00016 -0.00012 -0.00015 -0.00013 -0.00009 -0.00012 -0.00018 -0.00014 -0.00017 -0.00009 -0.00012 -0.00009 -0.00009 -0.00013 -0.00010 -0.00017 -0.00020 -0.00017 0.00005 0.00008 0.00007 0.00017 0.00010 -0.00005 0.00011 -0.00031 -0.00002 0.00001 -0.00001 0.00008 0.00007 0.00001 0.00003 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00012 -0.00003 0.00002 0.00001 -0.00005 -0.00015 -0.00006 0.00026 0.00001 0.00000 -0.00017 0.00010 0.00007 -0.00003 -0.00011 0.00015 0.00006 -0.00007 -0.00002 -0.00014 0.00001 0.00019 0.00003 0.00013 -0.00015 0.00004 -0.00006 0.00001 -0.00003 -0.00003 0.00011 -0.00001 -0.00003 -0.00001 -0.00008 0.00000 0.00004 0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00007 0.00007 -0.00002 -0.00010 -0.00006 -0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00047 -0.00014 -0.00010 -0.00003 -0.00011 0.00038 0.00030 0.00055 0.00034 0.00026 0.00051 0.00012 0.00013 0.00005 0.00031 0.00032 0.00024 0.00017 0.00019 0.00010 -0.00009 0.00011 -0.00006 -0.00005 0.00015 -0.00002 -0.00019 0.00001 -0.00016 -0.00068 -0.00074 -0.00069 -0.00066 -0.00072 -0.00067 -0.00051 -0.00056 -0.00052 0.00142 0.00125 0.00125 0.00125 0.00108 0.00109 0.00120 0.00103 0.00104 0.00068 0.00103 0.00052 0.00086 0.00067 0.00102 0.00000 -0.00004 0.00004 0.00021 0.00018 0.00026 0.00021 0.00018 0.00026 0.00039 0.00039 0.00038 0.00037 0.00036 0.00035 0.00046 0.00045 0.00044 0.00002 0.00007 0.00005 0.00013 0.00005 -0.00005 -0.00001 -0.00018 -0.00001 0.00006 0.00004 0.00011 0.00003 0.00002 0.00003 -0.00004 0.00000 0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00011 -0.00004 -0.00010 0.00025 0.00002 -0.00003 -0.00020 0.00018 0.00011 -0.00007 -0.00012 0.00012 0.00004 -0.00012 0.00008 -0.00014 0.00003 0.00012 0.00008 0.00012 -0.00012 0.00005 -0.00014 0.00000 -0.00003 0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00008 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00009 0.00006 0.00004 -0.00003 0.00000 0.00001 0.00007 -0.00002 -0.00005 -0.00007 0.00001 0.00001 0.00000 0.00005 0.00001 -0.00029 -0.00014 -0.00017 -0.00010 -0.00014 0.00106 0.00096 0.00123 0.00062 0.00052 0.00079 0.00052 0.00049 0.00048 0.00074 0.00070 0.00070 0.00061 0.00058 0.00057 -0.00048 -0.00023 -0.00036 -0.00053 -0.00028 -0.00042 -0.00064 -0.00039 -0.00053 -0.00040 -0.00042 -0.00041 -0.00038 -0.00040 -0.00039 -0.00023 -0.00025 -0.00024 0.00179 0.00159 0.00158 0.00161 0.00141 0.00141 0.00150 0.00129 0.00129 0.00076 0.00092 0.00053 0.00068 0.00062 0.00077 -0.00017 -0.00016 -0.00011 0.00008 0.00009 0.00014 0.00003 0.00004 0.00009 0.00031 0.00027 0.00029 0.00027 0.00023 0.00025 0.00029 0.00025 0.00027 2.64808 2.83290 2.42981 2.43440 2.36828 2.91120 2.94327 2.95285 2.92356 2.09416 2.92399 2.08886 2.87622 2.08086 2.09017 2.91718 2.09121 2.08747 2.08486 2.08651 2.08810 2.08725 2.09006 2.08696 2.89325 2.08629 2.08156 2.08944 2.08655 2.08458 2.03613 2.17521 2.06115 2.04674 1.93627 1.95153 1.86420 1.95148 1.85801 1.89734 1.88463 1.88060 1.81010 2.00928 1.93162 1.93524 1.98848 1.93944 1.87224 1.90030 1.87641 1.88301 1.98136 1.89601 1.87157 1.92552 1.90587 1.88023 1.94257 1.94470 1.92021 1.89881 1.87923 1.87592 1.95362 1.94176 1.92396 1.88135 1.87732 1.88307 2.14676 1.92972 2.20670 1.93242 1.89207 1.80617 1.94361 1.95807 1.92594 1.91332 1.93718 1.93622 1.88588 1.88459 1.90520 -0.00468 3.13527 -1.51627 0.62058 2.66564 2.10991 -1.99283 0.05971 -1.04598 1.13446 -3.09618 3.08686 0.98526 -1.22618 -1.00474 -3.10634 0.96540 1.06884 -1.03276 3.03898 0.95039 -1.20390 3.02492 -1.24123 2.88767 0.83330 2.97225 0.81796 -1.23640 -1.09507 1.02778 3.10656 1.08812 -3.07222 -0.99344 3.13430 -1.02604 1.05274 1.00361 -1.14542 3.11019 3.10741 0.95838 -1.06920 -0.96618 -3.11520 1.14041 -2.08598 1.05390 0.08940 -3.05390 2.12506 -1.01825 -1.12718 0.97893 3.06723 1.00556 3.11167 -1.08322 3.06886 -1.10821 0.98009 -3.04248 -0.96050 1.16090 1.13420 -3.06701 -0.94560 -1.03432 1.04767 -3.11412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.007600 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611580e-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 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 5 5 12 7 7 8 10 15 9 16 12 17 18 11 19 20 21 22 23 24 25 26 14 27 28 29 30 31 1.4013 1.4991 1.2858 1.2882 1.2532 1.5406 1.5575 1.5627 1.5471 1.1081 1.5473 1.1053 1.522 1.1011 1.1061 1.5437 1.1066 1.1046 1.1033 1.1042 1.105 1.1045 1.106 1.1044 1.531 1.104 1.1015 1.1057 1.1042 1.1031 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 2 2 3 7 7 7 8 8 10 5 5 5 6 6 9 6 6 6 12 12 17 7 7 7 11 11 19 6 6 6 21 21 22 9 9 9 24 24 25 1 1 4 1 1 1 14 14 27 13 13 13 29 29 30 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 3 7 7 8 10 15 10 15 15 6 9 16 9 16 16 12 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 8 8 14 27 28 27 28 28 29 30 31 30 31 31 116.6597 124.6276 118.0968 117.2703 110.9462 111.8169 106.8168 111.797 106.4548 108.7112 107.9931 107.7404 103.7047 115.1274 110.6807 110.8739 113.9291 111.1281 107.2664 108.8875 107.5086 107.8814 113.5189 108.6264 107.2398 110.3215 109.2059 107.7293 111.303 111.423 110.0165 108.7937 107.6722 107.4832 111.9388 111.2537 110.2339 107.791 107.5631 107.8907 123.0058 110.5619 126.4322 110.7214 108.4074 103.4852 111.3564 112.1903 110.3508 109.6288 110.9917 110.9371 108.0528 107.9765 109.1597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 12 12 12 2 2 2 3 3 3 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 8 8 8 15 15 15 5 5 5 6 6 6 16 16 16 6 6 17 17 18 18 7 7 7 19 19 19 20 20 20 1 1 1 27 27 27 28 28 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 13 13 13 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 4 8 14 27 28 6 9 16 6 9 16 5 9 16 5 9 16 5 9 16 12 17 18 12 17 18 12 17 18 21 22 23 21 22 23 21 22 23 11 19 20 11 19 20 11 19 20 1 4 1 4 1 4 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 -0.2515 179.646 -86.8662 35.5624 152.738 120.828 -114.2358 3.3502 -59.9658 64.9704 -177.4436 176.8338 56.4234 -70.2826 -57.6099 -178.0203 55.2737 61.2046 -59.2058 174.0882 54.4807 -68.9653 173.336 -71.0867 165.4673 47.7686 170.3342 46.8882 -70.8105 -62.7199 58.9113 178.016 62.3666 -176.0023 -56.8976 179.5953 -58.7735 60.3311 57.4 -65.7184 178.1101 177.9488 54.8304 -61.3411 -55.4436 -178.562 65.2665 -119.5614 60.3318 5.092 -175.0148 121.7214 -58.3855 -64.5732 56.0975 175.7454 57.6098 178.2805 -62.0716 175.8311 -63.4982 56.1497 -174.3389 -55.0478 66.4986 64.9691 -175.7399 -54.1935 -59.2786 60.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658855 0.000000 5.706534 2.163077 0.000000 2.264857 5.269512 5.713793 0.000000 5.020032 1.217194 1.218133 4.876461 0.000000 3.439493 3.434845 2.859350 3.141015 2.497426 0.000000 3.490364 2.346439 2.361883 3.545627 1.531607 1.553283 0.000000 2.332314 4.779691 4.257794 2.457560 3.877944 1.540774 2.563272 0.000000 3.282781 3.309506 2.970082 4.251405 2.481944 2.592581 1.537300 3.000652 0.000000 4.336500 3.576849 3.476275 3.149140 3.017085 1.528949 2.530423 2.519096 3.920798 0.000000 4.202038 3.342718 3.578886 5.204807 2.968807 3.946759 2.546622 4.432531 1.524269 5.072720 0.000000 1.377452 5.071048 5.148363 1.206724 4.447344 2.530836 2.975603 1.504332 3.381112 3.104272 4.505024 0.000000 1.463866 6.424853 6.840115 2.731708 6.001767 4.709705 4.522152 3.718995 4.285467 5.408266 4.812112 2.440939 0.000000 2.434175 5.769105 6.599267 3.174763 5.603377 4.929004 4.302025 4.373890 4.111706 5.536482 4.202803 3.114233 1.513979 0.000000 4.231567 3.761429 2.488557 4.189940 2.643939 1.124464 2.180515 2.160583 2.894320 2.172031 4.283885 3.469022 5.598972 5.891041 0.000000 3.323835 2.413909 3.244214 3.023314 2.149702 2.203973 1.124200 2.933233 2.188424 2.698515 2.771202 2.775451 4.055065 3.586712 3.111363 0.000000 2.337036 5.223224 4.417225 3.312107 4.204381 2.193957 2.911799 1.112594 2.775029 3.478038 4.232586 2.161212 3.798779 4.563374 2.419016 3.477385 0.000000 3.076083 5.578870 4.918604 2.803671 4.673455 2.180635 3.519764 1.113634 4.067352 2.682430 5.527009 2.135871 4.383574 5.218814 2.541636 3.879494 1.770120 0.000000 3.951534 3.772624 2.748978 5.021258 2.744691 2.830771 2.183382 3.276343 1.109960 4.270137 2.172281 4.038044 5.102199 5.113078 2.686499 3.112611 2.803508 4.206280 0.000000 2.314012 4.241759 3.973411 3.747849 3.451947 2.819533 2.169137 2.614776 1.114906 4.179865 2.161906 2.747493 3.338702 3.420109 3.271640 2.541176 2.225711 3.693203 1.778569 0.000000 4.075674 3.843983 4.262601 2.430919 3.539513 2.192670 2.852352 2.768630 4.236789 1.102221 5.246346 2.779986 4.909102 4.953401 3.107261 2.569194 3.837712 2.976530 4.816751 4.344309 0.000000 5.244283 3.016519 3.056204 4.073211 2.661123 2.199383 2.766912 3.495608 4.252451 1.096124 5.214272 4.081902 6.265838 6.193777 2.564654 2.954193 4.351098 3.721872 4.553267 4.751674 1.771955 0.000000 4.833978 4.584279 4.189872 3.567052 3.958227 2.183131 3.496363 2.792248 4.760029 1.097160 6.028813 3.544321 5.960502 6.301228 2.494230 3.750611 3.733936 2.495854 4.960303 4.918066 1.761980 1.757493 0.000000 5.205108 2.948707 3.166422 5.994016 2.720098 4.334819 2.898116 5.109483 2.192144 5.349235 1.098040 5.348200 5.867187 5.196131 4.506138 3.236714 4.956614 6.157814 2.510558 3.094082 5.635579 5.272273 6.319204 0.000000 4.127140 3.332069 4.162189 4.902394 3.281665 4.240796 2.771431 4.678657 2.188567 5.146531 1.096956 4.416962 4.452811 3.547934 4.810459 2.532783 4.667846 5.782406 3.100426 2.578672 5.095703 5.287856 6.170035 1.765421 0.000000 4.454800 4.417282 4.452620 5.841193 3.996753 4.755003 3.496860 4.999843 2.172403 6.001956 1.097545 5.041277 4.954499 4.418745 5.014098 3.746913 4.587698 6.086628 2.547730 2.451769 6.177693 6.225400 6.902201 1.761464 1.767237 0.000000 2.095581 7.010684 7.486587 2.525062 6.627491 5.111643 5.151069 4.031355 5.158550 5.557950 5.782580 2.623752 1.104603 2.191934 6.052897 4.606636 4.296495 4.465818 5.966732 4.253890 4.922952 6.472467 5.981507 6.803651 5.374076 6.011044 0.000000 1.994032 7.179047 7.420608 3.738152 6.675770 5.400908 5.197851 4.303666 4.662802 6.274455 5.118378 3.250656 1.105327 2.200303 6.163970 4.877310 4.109727 4.944209 5.351447 3.612562 5.882634 7.147796 6.786596 6.211977 4.875064 5.025044 1.820457 0.000000 3.392946 6.641659 7.606366 4.065794 6.580564 6.020289 5.345424 5.443710 5.096933 6.569898 4.986734 4.133936 2.169816 1.097066 6.986725 4.578196 5.605476 6.246923 6.095313 4.412742 5.917122 7.201262 7.329689 5.955615 4.236234 5.080184 2.608031 2.554514 0.000000 2.635434 5.254964 6.020685 3.740193 5.068527 4.752682 3.863987 4.386689 3.393359 5.563684 3.239386 3.411872 2.173313 1.097663 5.608289 3.278292 4.414074 5.370302 4.390711 2.797801 5.150449 6.120852 6.417489 4.248639 2.603708 3.365152 3.103981 2.579363 1.771884 0.000000 2.787716 5.212863 6.277315 2.681678 5.191079 4.598848 3.987898 4.260860 4.186839 4.933060 4.328975 2.959215 2.170901 1.100353 5.651468 3.075297 4.701266 5.062929 5.250298 3.701155 4.217259 5.515727 5.735774 5.201306 3.570276 4.790940 2.500659 3.113167 1.769087 1.770947 0.000000 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85930 0.94964 0.88080 1.11801 1.11176 1.20991 0.31316 0.28574 0.40419 1.13261 0.85892 0.98278 0.91137 1.36080 1.01916 0.96740 0.41980 0.32406 0.20699 1.13260 0.85892 0.98168 0.90886 1.19981 1.04969 1.10002 0.33189 0.33967 0.29203 1.13244 0.85921 0.97263 0.83276 1.15835 1.18180 1.07659 0.38742 0.38810 0.21429 1.15956 0.83059 0.90708 0.55370 1.03758 0.96538 0.96201 0.15627 0.26395 0.05416 1.17432 0.81412 0.72266 0.58139 0.86918 0.84644 0.90176 0.06270 0.04076 0.08876 1.17443 0.81390 0.73987 0.59945 0.72413 0.90788 0.93928 0.01771 0.03219 0.13042 1.17421 0.81415 0.72095 0.69219 0.86136 0.93641 0.89965 0.07236 0.21927 0.16645 1.17423 0.81422 0.72013 0.64084 0.94363 0.85583 0.88133 0.21002 0.03937 0.13543 1.17419 0.81428 0.72183 0.70517 0.93826 0.89874 0.89587 0.23051 0.18828 0.17616 1.17420 0.81433 0.72280 0.69606 0.92996 0.87614 0.92194 0.24023 0.13809 0.20831 1.17457 0.81386 0.80794 0.22931 0.82564 0.78017 0.86884 0.09328 0.08814 0.07005 1.17441 0.81421 0.75241 0.59083 0.80610 0.88377 0.90058 0.10205 0.11288 0.12841 1.17419 0.81437 0.72692 0.67860 0.91966 0.90712 0.91019 0.20495 0.17503 0.17805 0.50573 0.23771 0.50457 0.23819 0.50730 0.23389 0.50378 0.25942 0.50973 0.25687 0.50574 0.23723 0.50741 0.23054 0.51436 0.25629 0.51370 0.26529 0.51309 0.25069 0.51358 0.26695 0.51312 0.26084 0.51105 0.25729 0.51494 0.26291 0.51000 0.26142 0.51192 0.25610 0.50928 0.23607 -4.0757 -0.8782 -2.0674 4.6537 -95.5720 -80.0518 -88.5485 6.5795 -0.6709 -2.0477 -7.5146 8.0056 -0.4911 6.5795 -0.6709 -2.0477 -82.9472 29.4015 8.7168 2.1415 -3.8714 1.9491 -1.7693 8.8250 -3.4684 14.0308 -2419.9975 -1128.3315 -453.1912 24.3602 34.1340 -31.3733 -25.4156 26.7039 -17.7162 -561.2206 -505.5943 -265.4151 -2.6788 15.4038 2.8684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.754550 0.000000 5.929761 2.279234 0.000000 2.333959 5.193999 5.787023 0.000000 5.134584 1.285773 1.288162 4.848964 0.000000 3.552838 3.479279 2.937613 3.168856 2.506313 0.000000 3.603767 2.427415 2.418937 3.599240 1.540567 1.557518 0.000000 2.403808 4.819575 4.381829 2.480439 3.907126 1.562675 2.570603 0.000000 3.561931 3.417954 2.970981 4.454305 2.494012 2.620426 1.547288 3.085694 0.000000 4.479026 3.529984 3.457997 3.203727 2.959508 1.547087 2.571063 2.575040 3.978482 0.000000 4.492588 3.457726 3.535728 5.445958 2.974875 3.995045 2.585254 4.531112 1.543727 5.154346 0.000000 1.401292 5.084545 5.281324 1.253214 4.478273 2.586091 3.031506 1.522012 3.564223 3.207881 4.707666 0.000000 1.499071 6.516041 7.086930 2.771651 6.135295 4.835872 4.680229 3.801038 4.658710 5.544368 5.242231 2.468988 0.000000 2.493085 5.950377 6.905526 3.360587 5.818995 5.155249 4.553036 4.532227 4.512347 5.814840 4.663603 3.247968 1.531045 0.000000 4.314654 3.875573 2.614196 4.197456 2.704830 1.108149 2.156974 2.156611 2.827205 2.172884 4.246185 3.492775 5.704647 6.082952 0.000000 3.361693 2.409611 3.262763 3.073801 2.098080 2.205350 1.105321 2.909213 2.198772 2.793704 2.819727 2.796439 4.140688 3.793710 3.085892 0.000000 2.388228 5.305477 4.582813 3.327716 4.267376 2.212448 2.903525 1.101134 2.839301 3.520832 4.304406 2.148035 3.886755 4.678118 2.420971 3.412301 0.000000 3.130083 5.575656 5.009434 2.787315 4.668656 2.165951 3.503559 1.106054 4.125802 2.686610 5.604009 2.133728 4.432889 5.353008 2.523597 3.846568 1.784311 0.000000 4.265880 3.887582 2.723396 5.193389 2.757684 2.819405 2.170827 3.363720 1.106622 4.245518 2.189581 4.215019 5.508554 5.526320 2.575409 3.097866 2.929640 4.257297 0.000000 2.645978 4.309710 3.980732 4.015979 3.443108 2.847100 2.151129 2.707005 1.104611 4.273210 2.173745 2.971798 3.772665 3.831340 3.187421 2.532583 2.258959 3.775140 1.785850 0.000000 4.243041 3.639493 4.176806 2.531862 3.383020 2.202476 2.858208 2.858308 4.316123 1.103276 5.340330 2.928232 5.057646 5.237028 3.101851 2.634580 3.906863 3.034574 4.822214 4.492324 0.000000 5.416291 3.016078 2.945489 4.181153 2.599195 2.204654 2.830083 3.541384 4.276946 1.104158 5.275987 4.213755 6.456139 6.547635 2.521231 3.123914 4.374018 3.707926 4.454439 4.812636 1.794795 0.000000 4.902847 4.585270 4.229552 3.546801 3.950231 2.187407 3.527066 2.795640 4.796733 1.104980 6.095252 3.575093 6.011639 6.506765 2.510544 3.820750 3.734068 2.447711 4.922201 4.976348 1.782796 1.781356 0.000000 5.464889 3.025295 3.067153 6.145559 2.686610 4.343737 2.905009 5.182126 2.208448 5.343377 1.104549 5.498125 6.243699 5.603925 4.464111 3.231636 5.043021 6.199832 2.542931 3.106619 5.610133 5.234003 6.318121 0.000000 4.307720 3.463959 4.174437 5.131495 3.316785 4.309129 2.829899 4.747521 2.200958 5.292718 1.106017 4.574612 4.770235 3.925355 4.803341 2.613715 4.673809 5.842205 3.114801 2.553050 5.248197 5.463598 6.293485 1.786013 0.000000 4.837189 4.535339 4.372941 6.166583 3.996716 4.801126 3.533610 5.122764 2.186790 6.088693 1.104391 5.307384 5.534776 4.998752 4.941721 3.816041 4.678823 6.189325 2.545483 2.489478 6.310743 6.269317 6.964347 1.782107 1.787019 0.000000 2.123979 6.909596 7.581971 2.441277 6.597507 5.119880 5.181007 4.044436 5.429308 5.554056 6.110541 2.581479 1.104022 2.189538 6.053962 4.569527 4.347781 4.457303 6.267713 4.616118 4.932812 6.515433 5.902332 7.052048 5.609023 6.510459 0.000000 2.056852 7.411956 7.815139 3.755445 6.947330 5.598910 5.460036 4.429150 5.181659 6.448150 5.719111 3.284377 1.101503 2.198022 6.354525 5.040389 4.275275 5.012102 5.936965 4.177432 6.052370 7.380983 6.854389 6.783176 5.319032 5.811219 1.810526 0.000000 3.446100 6.849904 7.948570 4.174698 6.828285 6.235543 5.621708 5.580625 5.567095 6.809886 5.572473 4.225302 2.168878 1.105700 7.180543 4.805575 5.727269 6.340979 6.587486 4.887677 6.147413 7.534773 7.482883 6.491399 4.745048 5.832397 2.558619 2.532787 0.000000 2.722007 5.739372 6.564984 4.035722 5.549109 5.164135 4.335156 4.661361 3.962807 6.041954 3.883347 3.641202 2.185053 1.104157 5.975552 3.708643 4.608961 5.609790 4.961323 3.294683 5.619147 6.691103 6.810255 4.869781 3.160624 4.063826 3.107500 2.557293 1.788410 0.000000 2.811668 5.179790 6.385328 2.907732 5.208801 4.728872 4.080862 4.365203 4.372120 5.163122 4.528298 3.081911 2.183586 1.103127 5.740223 3.151387 4.737015 5.177361 5.437684 3.913504 4.474402 5.814094 5.926455 5.330203 3.718185 5.087054 2.509072 3.111926 1.786713 1.798768 0.000000 0.9379115 0.4335603 0.3623635 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6576 LenP2D= 21999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.34D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -707.373964019625 -707.463518116130 -0.089554096505 -705.414846431467 2.048671684663 -707.647602880326 -2.232756448858 -707.691064732850 -0.043461852525 -707.615016756226 0.076047976624 -707.816640753296 -0.201623997069 -707.825009302889 -0.008368549593 -707.833467618174 -0.008458315285 -707.834577188240 -0.001109570066 -707.834620432423 -0.000043244183 -707.834627224837 -0.000006792415 -707.834625682558 0.000001542280 -707.834627779093 -0.000002096535 -707.834627927056 -0.000000147963 -707.834627951558 -0.000000024502 -707.834627998945 -0.000000047387 -707.834628000537 -0.000000001592 -707.834628000580 -0.000000000043 -707.834628000564 0.000000000016 -707.834628001 20 7.054671822104e+02 -3.662679983377e+03 1.245482642728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60351226e+00 -3.45500010e-01 -8.13360795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 1 1 1 0.000254242 -0.007434583 -0.018799510 0.025788203 -0.034133521 0.087901659 0.056681656 0.026526017 -0.071277233 -0.012192118 0.026586953 0.064939340 -0.073662216 0.005487021 -0.007231231 0.010994396 0.005461226 -0.005470005 -0.019066853 0.003101672 -0.004475369 0.001837680 0.008779698 -0.016990235 -0.007174779 0.000487639 -0.009017086 0.001183765 0.006381597 0.009179481 0.003084138 -0.008076236 -0.001122438 0.009223966 -0.014911586 -0.055671043 -0.008939188 -0.002102492 -0.005811100 0.002658752 -0.004523788 0.010060761 -0.005793705 -0.004317065 0.007124954 0.010090052 0.001804692 -0.007551910 -0.001925116 0.000663631 0.008099560 0.003147329 -0.002839250 0.003950445 0.000816080 0.001188524 0.002223716 0.007312750 0.000628374 0.003504477 -0.001074145 -0.001689463 0.000196450 0.006194278 -0.001567741 0.001088939 -0.000738881 0.004601184 -0.003431731 0.004827205 -0.000157992 0.000857268 -0.002959026 0.000015719 0.005416373 -0.001818729 -0.002900419 -0.003610794 -0.001559179 -0.002129497 0.001416504 -0.003731755 -0.001606811 0.006226929 -0.004577487 -0.002839194 0.001260855 0.001350993 -0.002876172 -0.004338408 -0.000232307 0.002391865 0.001350382 0.087901659 0.019459067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.856553354297 -707.856587412489 -0.000034058191 -707.856587277838 0.000000134651 -707.856587476517 -0.000000198680 -707.856587584126 -0.000000107609 -707.856587651919 -0.000000067793 -707.856587658464 -0.000000006545 -707.856587658769 -0.000000000304 -707.856587658784 -0.000000000015 -707.856587658802 -0.000000000018 -707.856587659 10 7.045685543254e+02 -3.616809090201e+03 1.223253366107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817570 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0.448357 0.462934 0.465608 0.475269 0.489012 0.500075 0.522907 0.530991 0.551778 0.558018 0.600380 0.612142 0.654488 0.658765 0.695515 0.708948 0.726018 0.727767 0.754030 0.777104 0.807116 0.810900 0.840698 0.862471 0.870184 0.871041 0.903022 0.921014 0.960704 0.985463 0.995448 1.010748 1.028744 1.054926 1.065501 1.075562 1.077899 1.098464 1.113551 1.134913 1.142406 1.154749 1.171802 1.191073 1.202356 1.218608 1.263395 1.301651 1.325783 1.373363 1.445000 1.637195 1.697946 1.711045 1.728154 22.380266 22.475909 22.493996 22.576574 22.602102 22.613045 22.638588 22.648230 22.659452 31.279149 41.461440 41.501677 41.538994 41.542878 29.115871 29.116798 29.116689 29.116771 22.047673 15.957103 15.956956 15.959659 15.958971 15.955540 15.957322 15.956828 15.957205 15.956235 2.511529 2.485397 2.836476 2.815261 1.493591 1.534058 1.476895 1.596338 1.580685 1.603755 1.711128 1.446567 1.789103 1.682768 1.740279 1.619816 1.532256 2.092082 1.644977 1.426937 1.274736 1.538523 1.309864 1.436745 1.353986 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2.850706 2.807918 3.166352 3.087473 2.917811 3.053092 4.869798 5.158102 5.316478 5.212949 57.410984 57.406515 57.411899 57.408045 57.381642 57.399807 57.394082 57.385957 57.369150 80.070511 105.849526 105.847444 105.840802 105.840869 7.045685543254D+02 PT2132.400S Fri Feb 9 14:08:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H H -0.264864 -0.183892 -0.195138 -0.203564 0.109717 -0.102089 -0.079247 -0.557000 -0.415050 -0.743292 -0.722069 0.248214 -0.265633 -0.689067 0.256556 0.257239 0.258803 0.236797 0.233395 0.257035 0.262051 0.229352 0.221007 0.236215 0.219467 0.226039 0.231665 0.222152 0.228575 0.231982 0.254642 0.00000 -10.04123 -9.96682 -9.96667 -9.93751 -9.92966 -9.91682 -9.90520 -9.89646 -9.89013 -1.10971 -1.01710 -0.95604 -0.94068 -0.78830 -0.73175 -0.70886 -0.67967 -0.64992 -0.60135 -0.58844 -0.55424 -0.52544 -0.50362 -0.48429 -0.47217 -0.45597 -0.44096 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1.37336 1.44500 1.63719 1.69795 1.71105 1.72815 22.38027 22.47591 22.49400 22.57657 22.60210 22.61304 22.63859 22.64823 22.65945 31.27915 41.46144 41.50168 41.53899 41.54288 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 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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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85924 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0.11056 0.10548 0.12915 1.17423 0.81440 0.72772 0.67653 0.91970 0.89125 0.90764 0.21020 0.15850 0.18200 0.51229 0.23910 0.51181 0.22723 0.51141 0.23509 0.50610 0.25405 0.51027 0.25928 0.51119 0.24725 0.50655 0.23536 0.51038 0.25961 0.51038 0.27631 0.50983 0.25417 0.50960 0.27420 0.51007 0.26686 0.50979 0.25158 0.51570 0.25811 0.50651 0.27024 0.50847 0.26702 0.50844 0.24495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H H -0.273076 -0.200591 -0.219537 -0.239185 0.106553 -0.092092 -0.059080 -0.541315 -0.403022 -0.720678 -0.699678 0.258128 -0.265053 -0.662168 0.248606 0.260959 0.253504 0.239858 0.230448 0.241557 0.258083 0.230012 0.213307 0.235998 0.216203 0.223067 0.238628 0.226193 0.223247 0.224516 0.246606 0.00000 -1.67550517e+00 -4.21819253e-01 -9.64534801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2587 -1.0722 -2.4516 5.0296 -94.7150 -80.0369 -88.9217 6.4809 -2.3658 -2.6188 -6.8238 7.8543 -1.0305 6.4809 -2.3658 -2.6188 -93.1201 26.8525 0.6115 4.3038 -8.4725 0.6652 -1.7106 7.9510 -5.6981 14.8887 -2559.9021 -1146.5048 -491.9050 30.6377 22.4798 -32.6049 -25.8602 27.5766 -17.7021 -591.2231 -539.2392 -274.2905 -10.4824 18.0214 1.8523 0 -707.8565877 4.927E-9 2.461E-5 -5.073328,5.8394658,-0.7661378,4.8183961,-1.7588854,-1.9469988 C01 [X(C9H17N1O4)] -1.6755052 -0.4218193 -0.9645348 @ 0.000009251 0.000004697 0.000010240 -0.000006243 -0.000023160 -0.000000530 0.000048835 0.000011533 -0.000067622 -0.000026654 0.000003352 0.000008918 -0.000062554 0.000088800 0.000070273 -0.000079791 0.000026529 0.000021102 0.000044731 -0.000069229 -0.000022733 0.000051805 -0.000002068 0.000014629 0.000038071 0.000011765 -0.000015991 0.000037200 -0.000010610 0.000006583 -0.000019914 -0.000015181 -0.000002866 0.000031405 -0.000019545 -0.000029005 -0.000013261 -0.000015500 0.000031753 0.000007280 -0.000004196 0.000004032 0.000015473 -0.000007960 -0.000018778 -0.000026442 0.000012831 0.000026316 -0.000003764 -0.000016791 -0.000000274 -0.000004924 0.000011743 0.000007201 -0.000004043 -0.000008811 0.000001232 -0.000024572 -0.000000256 -0.000006280 0.000008381 0.000003931 -0.000012116 -0.000017666 0.000004736 0.000000869 0.000002083 -0.000001682 0.000007304 -0.000012805 0.000007791 -0.000013211 0.000002619 0.000001097 -0.000008850 0.000009216 0.000012979 0.000012738 0.000000639 -0.000003477 -0.000006458 -0.000007360 -0.000003566 -0.000002796 0.000007436 0.000002114 -0.000011843 0.000000523 0.000003259 0.000004034 -0.000004956 -0.000005124 -0.000007873 186.10059999999993 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251185 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16521.inp" -scrdir="/scratch/" chk=000251185-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 000251185 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000055 0.102778 0.030913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.210378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.1305599883 174 404 174 55 55 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.754551 0.000000 5.929761 2.279234 0.000000 2.333959 5.193999 5.787023 0.000000 5.134584 1.285774 1.288161 4.848964 0.000000 3.552839 3.479279 2.937613 3.168856 2.506312 0.000000 3.603768 2.427416 2.418937 3.599239 1.540567 1.557518 0.000000 2.403807 4.819575 4.381829 2.480439 3.907125 1.562675 2.570603 0.000000 3.561931 3.417954 2.970981 4.454305 2.494012 2.620426 1.547288 3.085694 0.000000 4.479027 3.529984 3.457997 3.203727 2.959508 1.547087 2.571064 2.575040 3.978483 0.000000 4.492589 3.457726 3.535728 5.445958 2.974875 3.995045 2.585254 4.531112 1.543727 5.154346 0.000000 1.401292 5.084545 5.281324 1.253214 4.478273 2.586091 3.031506 1.522012 3.564223 3.207881 4.707667 0.000000 1.499071 6.516042 7.086930 2.771651 6.135295 4.835873 4.680229 3.801038 4.658710 5.544369 5.242231 2.468988 0.000000 2.493086 5.950378 6.905527 3.360587 5.818996 5.155250 4.553037 4.532227 4.512348 5.814840 4.663604 3.247969 1.531046 0.000000 4.314654 3.875573 2.614196 4.197455 2.704830 1.108149 2.156975 2.156611 2.827206 2.172884 4.246185 3.492775 5.704647 6.082952 0.000000 3.361693 2.409611 3.262763 3.073801 2.098080 2.205350 1.105321 2.909213 2.198772 2.793705 2.819727 2.796440 4.140688 3.793710 3.085892 0.000000 2.388228 5.305477 4.582813 3.327716 4.267376 2.212448 2.903525 1.101134 2.839302 3.520832 4.304406 2.148036 3.886756 4.678120 2.420971 3.412302 0.000000 3.130083 5.575656 5.009433 2.787315 4.668656 2.165951 3.503559 1.106054 4.125803 2.686611 5.604009 2.133728 4.432889 5.353009 2.523597 3.846568 1.784311 0.000000 4.265881 3.887582 2.723395 5.193389 2.757684 2.819406 2.170828 3.363721 1.106623 4.245519 2.189580 4.215020 5.508555 5.526321 2.575410 3.097866 2.929641 4.257298 0.000000 2.645979 4.309709 3.980732 4.015978 3.443107 2.847100 2.151128 2.707005 1.104611 4.273211 2.173745 2.971799 3.772666 3.831341 3.187421 2.532583 2.258960 3.775140 1.785851 0.000000 4.243042 3.639493 4.176806 2.531862 3.383020 2.202476 2.858208 2.858309 4.316123 1.103276 5.340331 2.928233 5.057647 5.237029 3.101851 2.634581 3.906864 3.034575 4.822214 4.492325 0.000000 5.416291 3.016078 2.945490 4.181152 2.599195 2.204654 2.830083 3.541384 4.276946 1.104157 5.275987 4.213755 6.456139 6.547635 2.521231 3.123914 4.374019 3.707926 4.454439 4.812636 1.794795 0.000000 4.902848 4.585270 4.229552 3.546800 3.950231 2.187408 3.527066 2.795641 4.796733 1.104980 6.095253 3.575093 6.011638 6.506766 2.510544 3.820750 3.734068 2.447711 4.922202 4.976348 1.782796 1.781357 0.000000 5.464889 3.025295 3.067153 6.145558 2.686610 4.343736 2.905008 5.182126 2.208448 5.343377 1.104548 5.498126 6.243699 5.603925 4.464111 3.231635 5.043021 6.199832 2.542931 3.106619 5.610133 5.234003 6.318121 0.000000 4.307721 3.463958 4.174437 5.131494 3.316785 4.309129 2.829898 4.747521 2.200958 5.292718 1.106018 4.574612 4.770235 3.925355 4.803340 2.613714 4.673810 5.842204 3.114801 2.553049 5.248197 5.463598 6.293485 1.786013 0.000000 4.837190 4.535338 4.372941 6.166583 3.996716 4.801126 3.533609 5.122764 2.186789 6.088694 1.104391 5.307384 5.534777 4.998753 4.941721 3.816041 4.678823 6.189325 2.545483 2.489478 6.310744 6.269316 6.964347 1.782107 1.787019 0.000000 2.123978 6.909596 7.581971 2.441277 6.597507 5.119879 5.181007 4.044435 5.429308 5.554056 6.110542 2.581479 1.104022 2.189539 6.053962 4.569528 4.347781 4.457303 6.267713 4.616118 4.932812 6.515433 5.902332 7.052048 5.609023 6.510460 0.000000 2.056851 7.411956 7.815138 3.755445 6.947330 5.598910 5.460035 4.429149 5.181659 6.448150 5.719111 3.284376 1.101503 2.198022 6.354524 5.040389 4.275275 5.012102 5.936965 4.177432 6.052370 7.380982 6.854388 6.783176 5.319032 5.811219 1.810525 0.000000 3.446100 6.849905 7.948570 4.174699 6.828285 6.235543 5.621708 5.580626 5.567095 6.809887 5.572474 4.225302 2.168879 1.105699 7.180544 4.805575 5.727270 6.340979 6.587487 4.887677 6.147414 7.534773 7.482883 6.491399 4.745048 5.832397 2.558620 2.532787 0.000000 2.722007 5.739372 6.564984 4.035722 5.549109 5.164135 4.335156 4.661360 3.962807 6.041954 3.883347 3.641202 2.185053 1.104157 5.975552 3.708643 4.608962 5.609790 4.961323 3.294683 5.619148 6.691103 6.810255 4.869781 3.160625 4.063826 3.107500 2.557293 1.788410 0.000000 2.811669 5.179791 6.385328 2.907731 5.208801 4.728872 4.080862 4.365203 4.372120 5.163123 4.528298 3.081911 2.183586 1.103127 5.740223 3.151387 4.737015 5.177361 5.437684 3.913504 4.474402 5.814094 5.926455 5.330203 3.718185 5.087054 2.509072 3.111926 1.786713 1.798769 0.000000 C9H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:11,14,10,9,13,8,6,7,12,5,4,2,3,1/E:(12,13)/CRV:9.3,11.1,12.1,13.1/rA:31OO1O1O1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s2s3;;s5s6;s6;s7;s6;s9;s1s4s8;s1;s13;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9379115 0.4335602 0.3623635 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= 7021 NPrTT= 35325 LenC2= 6576 LenP2D= 21999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.34D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -707.376919676269 -707.412758216569 -0.035838540300 -705.107825011876 2.304933204693 -707.616739867688 -2.508914855812 -707.747615560021 -0.130875692333 -707.486265842864 0.261349717157 -707.799448188239 -0.313182345376 -707.821234248477 -0.021786060237 -707.852655364018 -0.031421115541 -707.856074476859 -0.003419112841 -707.856318284606 -0.000243807747 -707.856326965685 -0.000008681079 -707.856544592972 -0.000217627287 -707.856498861036 0.000045731936 -707.856549317947 -0.000050456911 -707.856551114299 -0.000001796352 -707.856552322986 -0.000001208687 -707.856552369813 -0.000000046827 -707.856552383711 -0.000000013898 -707.856552384869 -0.000000001158 -707.856552384960 -0.000000000091 -707.856552385001 -0.000000000040 -707.856552385 22 7.045687385085e+02 -3.616809156223e+03 1.223253305341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596609. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.82D-15 1.04D-09 XBig12= 2.10D+02 9.00D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.82D-15 1.04D-09 XBig12= 1.36D+02 3.39D+00. 93 vectors produced by pass 2 Test12= 6.82D-15 1.04D-09 XBig12= 6.26D-01 7.19D-02. 93 vectors produced by pass 3 Test12= 6.82D-15 1.04D-09 XBig12= 3.00D-04 1.26D-03. 50 vectors produced by pass 4 Test12= 6.82D-15 1.04D-09 XBig12= 1.66D-08 8.61D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.04D-09 XBig12= 8.39D-13 1.03D-07. 1 vectors produced by pass 6 Test12= 6.82D-15 1.04D-09 XBig12= 3.25D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.523 7.748 115.582 1.969 1.146 108.376 195.331 17.468 177.672 23.071 4.574 254.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.500S Fri Feb 9 14:15:15 2018 -18.81757 -18.80356 -18.80289 -18.77249 -14.20286 -10.04124 -9.96682 -9.96667 -9.93750 -9.92966 -9.91681 -9.90520 -9.89646 -9.89012 -1.10971 -1.01710 -0.95604 -0.94069 -0.78830 -0.73175 -0.70886 -0.67967 -0.64992 -0.60135 -0.58844 -0.55424 -0.52544 -0.50362 -0.48429 -0.47217 -0.45597 -0.44096 -0.43675 -0.42493 -0.41094 -0.40739 -0.39244 -0.38901 -0.38153 -0.36614 -0.36214 -0.35817 -0.34034 -0.33717 -0.32956 -0.31707 -0.31475 -0.31095 -0.30349 -0.30087 -0.27146 -0.26839 -0.24930 -0.23867 -0.23709 -0.12562 -0.06113 0.03679 0.04844 0.05971 0.07670 0.08479 0.09096 0.09813 0.10584 0.11530 0.11774 0.12302 0.13301 0.13635 0.14076 0.14678 0.15519 0.16270 0.16858 0.17025 0.17596 0.18008 0.18720 0.18987 0.19403 0.20091 0.20733 0.20886 0.22387 0.23940 0.24248 0.25131 0.25754 0.26281 0.28440 0.29068 0.29528 0.29993 0.30340 0.32012 0.33605 0.34320 0.34804 0.37510 0.38405 0.38880 0.40274 0.41740 0.43578 0.44836 0.46295 0.46560 0.47528 0.48901 0.50004 0.52291 0.53098 0.55179 0.55802 0.60038 0.61215 0.65449 0.65877 0.69552 0.70895 0.72602 0.72778 0.75403 0.77712 0.80711 0.81089 0.84070 0.86248 0.87020 0.87103 0.90302 0.92102 0.96068 0.98546 0.99544 1.01075 1.02874 1.05493 1.06550 1.07556 1.07789 1.09846 1.11355 1.13491 1.14241 1.15475 1.17179 1.19107 1.20236 1.21861 1.26340 1.30164 1.32579 1.37336 1.44501 1.63719 1.69795 1.71104 1.72816 22.38026 22.47591 22.49400 22.57658 22.60210 22.61305 22.63859 22.64823 22.65946 31.27916 41.46144 41.50168 41.53899 41.54287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H H -0.273071 -0.200611 -0.219552 -0.239149 0.106572 -0.092066 -0.058959 -0.541332 -0.402962 -0.720636 -0.699719 0.258042 -0.265007 -0.662190 0.248615 0.260883 0.253545 0.239855 0.230428 0.241545 0.258065 0.229991 0.213277 0.236003 0.216196 0.223069 0.238613 0.226182 0.223252 0.224513 0.246609 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.273071 -0.200611 -0.219552 -0.239149 0.106572 0.156549 0.201924 -0.047933 0.069010 -0.019304 -0.024450 0.258042 0.199788 0.032184 0.00000 1.65828585e+00 4.02013224e-01 -1.00197666e+00 1.26522991e+02 7.74846298e+00 1.15582012e+02 1.96859450e+00 1.14589663e+00 1.08375628e+02 -13.6614 -8.6449 -0.0004 0.0003 0.0004 4.6732 12.8835 33.0533 47.6266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5497 32.8047 47.5684 53.1133 68.8627 87.1014 109.3766 150.9852 171.3747 174.2865 196.3431 211.0208 222.6535 273.9964 279.1325 316.1599 335.8701 380.9521 412.7010 436.8244 471.1652 489.6338 584.4434 639.7775 664.9718 713.6051 766.8854 782.0035 808.2373 833.9115 846.5589 881.8346 906.9022 919.8715 969.1583 1012.6856 1032.6873 1052.5426 1068.9598 1084.9993 1095.3554 1113.4325 1150.7890 1155.3671 1165.1909 1209.8217 1227.1196 1248.3322 1261.6520 1277.5427 1284.7101 1303.3554 1339.8233 1342.5758 1345.1025 1358.7606 1389.0976 1398.5519 1404.5419 1427.3207 1455.1913 1456.7446 1463.6292 1465.4370 1475.8935 1477.9932 1482.2034 1485.2306 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