Gaussian 09 GINC-KIMIK2073 CBGUSER 000217946 EM64L-G09RevD.01 29-Nov-2017 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 230.1579999999999 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32081.inp" -scrdir="/scratch/" chk=000217946.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 000217946 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 2 3 3 3 4 4 4 5 5 5 6 7 7 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 8 9 6 8 10 8 9 13 6 12 19 7 9 11 14 15 12 20 21 22 23 24 16 25 17 26 18 27 18 28 29 1.2142 1.2108 1.4042 1.4507 1.4515 1.4141 1.4574 1.4905 1.3896 1.4242 1.0047 1.4133 1.4419 1.4335 1.4051 1.4035 1.3829 1.0758 1.0739 1.1071 1.1029 1.1037 1.3966 1.0889 1.397 1.0921 1.399 1.0902 1.3987 1.0907 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 9 6 6 12 3 3 5 6 6 9 1 1 3 2 2 4 3 3 14 7 7 12 5 5 11 4 4 4 22 22 23 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 9 13 13 12 19 19 5 7 7 9 11 11 3 4 4 4 7 7 14 15 15 12 20 20 11 21 21 22 23 24 23 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 118.4247 121.1545 120.3469 126.6942 115.2616 118.043 107.5869 126.6298 125.7721 128.3801 122.861 108.7401 122.3252 107.1549 130.5123 119.5822 123.4132 117.002 118.1356 129.2591 112.6033 119.406 119.4098 121.1841 107.6813 124.5524 127.7663 108.8362 120.9477 130.216 109.6171 110.454 110.6598 108.5646 108.9788 108.5193 118.9243 120.8578 120.1835 118.9292 120.3539 120.692 120.4396 119.6191 119.9376 120.4591 119.5208 120.0197 120.0471 119.9779 119.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 8 8 10 10 6 6 10 10 6 6 8 8 9 9 13 13 8 8 13 13 8 8 8 9 9 9 12 12 19 19 6 6 19 19 3 3 5 5 6 6 11 11 6 6 9 9 3 3 15 15 3 3 14 14 7 7 20 20 10 10 25 25 10 10 26 26 14 14 27 27 15 15 28 28 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 7 5 7 1 4 1 4 14 15 14 15 1 3 1 3 2 7 2 7 22 23 24 22 23 24 3 7 3 7 11 21 11 21 9 11 9 11 2 4 2 4 12 20 12 20 16 25 16 25 17 26 17 26 5 21 5 21 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -175.8279 2.4122 7.286 -174.4738 176.1601 -3.2704 -6.9278 173.6417 49.9018 -129.9931 -126.9249 53.1803 -177.7045 1.7022 2.7198 -177.8735 -179.6133 0.8487 -0.0481 -179.586 -166.1448 74.2731 -45.9209 14.2406 -105.3414 134.4646 178.6553 0.2162 -0.176 -178.615 -0.11 179.8673 178.7339 -1.2887 0.3149 -178.7821 178.8582 -0.2388 178.6478 -1.8785 -2.4872 176.9866 0.1686 -179.8786 -178.8277 1.125 -178.4989 3.6305 1.3941 -176.4766 178.8672 -2.9382 -1.0257 177.1689 -0.0377 179.9877 -179.9885 0.037 -0.596 -179.896 177.2894 -2.0106 -0.1447 179.6353 -178.333 1.447 -0.5484 -179.8342 178.7493 -0.5365 0.9261 -179.788 -178.8528 0.4331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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= 8515 NPrTT= 44367 LenC2= 7754 LenP2D= 25986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.13D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00952 0.01007 0.01175 0.01253 0.01306 0.01437 0.01575 0.01674 0.01753 0.01771 0.01837 0.02030 0.02054 0.02070 0.02089 0.02104 0.02108 0.02114 0.02118 0.02122 0.02838 0.04309 0.04496 0.07249 0.07356 0.14947 0.15516 0.15849 0.15994 0.15997 0.15999 0.16000 0.16002 0.16012 0.16026 0.16135 0.20194 0.21987 0.22035 0.22549 0.23110 0.24034 0.24482 0.24988 0.25007 0.25202 0.25540 0.26808 0.28474 0.32777 0.33185 0.33340 0.33557 0.34567 0.34735 0.34813 0.34888 0.34930 0.35326 0.36490 0.36664 0.36938 0.37261 0.38272 0.38474 0.40308 0.41422 0.41699 0.41807 0.43077 0.44324 0.45342 0.45570 0.45856 0.46003 0.46975 0.47832 0.49459 0.73052 0.99044 RFO step: Lambda=-1.37877344D-06. 1 2 3 0.00145176 0.00000140 0.00000000 0.00000127 0.00000071 0.00000071 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 R31 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 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 D72 D73 D74 2.38447 2.38981 2.63733 2.70397 2.74024 2.67161 2.74249 2.80021 2.61058 2.67543 1.92601 2.65642 2.73807 2.72736 2.67759 2.67183 2.62936 2.05479 2.05455 2.07810 2.08266 2.08325 2.66992 2.07075 2.66712 2.06504 2.67164 2.06991 2.67365 2.06945 2.06963 2.07399 2.11347 2.09537 2.22047 2.00798 2.05473 1.89626 2.18651 2.20034 2.21971 2.16816 1.89466 2.10333 1.87277 2.30660 2.12285 2.13094 2.02934 2.10773 2.20490 1.97048 2.07994 2.09999 2.10324 1.87066 2.19445 2.21808 1.89042 2.10765 2.28511 1.86794 1.92194 1.92342 1.93154 1.92882 1.89050 2.08812 2.09282 2.10153 2.08382 2.08926 2.10991 2.09722 2.08772 2.09806 2.10358 2.08498 2.09463 2.09019 2.09642 2.09652 -3.06994 0.02823 0.10017 -3.08484 3.11774 -0.03427 -0.05206 3.07911 0.93236 -2.20244 -2.18037 0.96801 -3.13766 0.01441 0.00246 -3.12866 3.14156 0.01295 0.00148 -3.12713 3.12172 1.02119 -1.06337 -0.02120 -2.12173 2.07689 3.10960 0.00588 -0.01907 -3.12280 -0.00406 3.13531 3.12449 -0.01932 0.00119 -3.11051 3.10630 -0.00540 3.13481 -0.02063 -0.04529 3.08246 0.00287 -3.14148 -3.10398 0.03485 -3.11414 0.06799 0.02065 -3.08041 3.12532 -0.03683 -0.00939 3.11164 0.00067 -3.13839 -3.13811 0.00601 -0.01455 -3.13523 3.08630 -0.03437 -0.00802 3.13329 -3.12880 0.01252 -0.00262 -3.13223 3.11793 -0.01168 0.01403 -3.13955 -3.12728 0.00232 0.00015 -0.00007 -0.00016 0.00013 -0.00014 -0.00020 0.00027 0.00003 0.00004 -0.00002 -0.00003 0.00009 -0.00015 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00009 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00021 -0.00019 -0.00006 0.00001 0.00005 -0.00008 0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00019 0.00017 0.00002 -0.00021 0.00022 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00007 -0.00007 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00006 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00005 -0.00001 0.00006 -0.00003 0.00007 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00001 -0.00002 0.00008 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00006 0.00004 -0.00008 0.00002 0.00002 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00031 -0.00020 -0.00007 -0.00009 -0.00011 0.00001 0.00007 -0.00009 -0.00009 0.00012 -0.00010 0.00001 0.00008 0.00005 0.00005 0.00013 0.00007 0.00009 -0.00003 0.00004 -0.00006 0.00004 0.00007 0.00002 0.00001 0.00009 0.00004 0.00009 0.00003 0.00004 0.00003 -0.00013 0.00009 -0.00001 0.00007 -0.00006 0.00003 -0.00008 0.00005 -0.00018 0.00014 0.00006 -0.00014 -0.00001 0.00014 0.00026 -0.00023 -0.00003 -0.00001 -0.00003 0.00005 -0.00013 0.00015 -0.00002 -0.00007 0.00008 -0.00001 -0.00001 -0.00008 0.00009 -0.00002 0.00013 -0.00011 -0.00028 0.00037 -0.00008 0.00005 -0.00006 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00121 -0.00062 -0.00058 0.00001 0.00017 0.00104 -0.00046 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0.00101 -0.00036 0.00018 0.00010 -0.00027 -0.00006 -0.00019 0.00025 0.00013 -0.00031 0.00018 0.00039 -0.00017 0.00013 0.00013 -0.00073 0.00024 0.00015 -0.00002 -0.00013 0.00009 0.00001 -0.00010 0.00004 -0.00008 0.00004 0.00012 -0.00012 0.00001 -0.00014 0.00009 0.00005 -0.00017 -0.00025 0.00081 0.00074 -0.00097 -0.00048 -0.00193 -0.00143 -0.00132 -0.00255 -0.00033 -0.00156 0.00213 0.00164 0.00103 0.00054 0.00127 -0.00186 0.00239 -0.00074 -0.00172 -0.00202 -0.00230 -0.00271 -0.00301 -0.00329 -0.00030 -0.00024 0.00018 0.00024 0.00010 -0.00019 -0.00039 -0.00068 -0.00004 0.00035 -0.00010 0.00029 -0.00235 0.00097 -0.00284 0.00048 -0.00022 0.00004 0.00022 0.00048 -0.00073 -0.00083 0.00051 0.00040 0.00092 0.00081 -0.00033 -0.00044 0.00008 0.00041 -0.00019 0.00014 -0.00023 -0.00022 -0.00012 -0.00011 -0.00012 -0.00004 -0.00002 0.00006 -0.00023 0.00018 -0.00023 0.00018 0.00040 -0.00001 0.00032 -0.00009 0.00006 -0.00012 -0.00036 0.00069 -0.00038 -0.00042 0.00130 -0.00006 0.00008 -0.00006 0.00004 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-0.00066 0.00009 -0.00015 0.00064 0.00062 0.00012 0.00011 -0.00129 0.00005 -0.00086 0.00049 -0.00018 -0.00016 0.00006 0.00008 -0.00025 -0.00016 -0.00024 -0.00015 0.00005 0.00017 0.00003 0.00015 0.00017 0.00004 0.00008 -0.00004 2.38453 2.38969 2.63697 2.70466 2.73986 2.67120 2.74379 2.80015 2.61067 2.67537 1.92605 2.65649 2.73770 2.72750 2.67774 2.67184 2.62939 2.05477 2.05455 2.07810 2.08269 2.08325 2.66982 2.07078 2.66709 2.06506 2.67169 2.06991 2.67360 2.06946 2.06962 2.07384 2.11392 2.09502 2.22064 2.00869 2.05385 1.89626 2.18645 2.20038 2.21942 2.16853 1.89460 2.10343 1.87284 2.30641 2.12228 2.13166 2.02920 2.10711 2.20587 1.97017 2.07999 2.10023 2.10294 1.87053 2.19433 2.21832 1.89055 2.10726 2.28537 1.86830 1.92189 1.92344 1.93140 1.92845 1.89066 2.08832 2.09274 2.10142 2.08394 2.08925 2.10981 2.09722 2.08761 2.09816 2.10369 2.08483 2.09467 2.09005 2.09650 2.09657 -3.07132 0.02736 0.10040 -3.08410 3.11694 -0.03371 -0.05445 3.07809 0.93013 -2.20518 -2.18097 0.96691 -3.13534 0.01536 0.00399 -3.12849 -3.13938 0.01095 0.00452 -3.12833 3.12276 1.02220 -1.06254 -0.02086 -2.12142 2.07702 3.10853 0.00435 -0.01886 -3.12304 -0.00229 3.13590 3.12496 -0.02004 0.00090 -3.11021 3.10642 -0.00469 3.13188 -0.01904 -0.04897 3.08329 0.00324 -3.14154 -3.10293 0.03548 -3.11455 0.06733 0.02075 -3.08056 3.12596 -0.03621 -0.00927 3.11175 -0.00062 -3.13834 -3.13897 0.00649 -0.01473 -3.13539 3.08637 -0.03429 -0.00827 3.13313 -3.12904 0.01236 -0.00258 -3.13206 3.11796 -0.01153 0.01420 -3.13951 -3.12720 0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000063 0.006228 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126631e-06 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 R31 1 2 3 3 3 4 4 4 5 5 5 6 7 7 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 8 9 6 8 10 8 9 13 6 12 19 7 9 11 14 15 12 20 21 22 23 24 16 25 17 26 18 27 18 28 29 1.2618 1.2646 1.3956 1.4309 1.4501 1.4138 1.4513 1.4818 1.3815 1.4158 1.0192 1.4057 1.4489 1.4433 1.4169 1.4139 1.3914 1.0873 1.0872 1.0997 1.1021 1.1024 1.4129 1.0958 1.4114 1.0928 1.4138 1.0954 1.4148 1.0951 1.0952 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 8 8 8 9 6 6 12 3 3 5 6 6 9 1 1 3 2 2 4 3 3 14 7 7 12 5 5 11 4 4 4 22 22 23 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 9 13 13 12 19 19 5 7 7 9 11 11 3 4 4 4 7 7 14 15 15 12 20 20 11 21 21 22 23 24 23 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 118.8306 121.0931 120.0561 127.2236 115.0489 117.7274 108.6477 125.2775 126.0702 127.1803 124.2265 108.5558 120.5118 107.3015 132.1582 121.6306 122.0937 116.2729 120.7641 126.3312 112.8999 119.1718 120.3205 120.5066 107.1807 125.7326 127.0865 108.3133 120.7594 130.9271 107.0249 110.1189 110.2039 110.6692 110.5131 108.3175 119.6404 119.9096 120.4089 119.3944 119.706 120.889 120.1618 119.6173 120.21 120.526 119.4605 120.0134 119.7588 120.1159 120.1217 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D72 D73 8 8 10 10 6 6 10 10 6 6 8 8 9 9 13 13 8 8 13 13 8 8 8 9 9 9 12 12 19 19 6 6 19 19 3 3 5 5 6 6 11 11 6 6 9 9 3 3 15 15 3 3 14 14 7 7 20 20 10 10 25 25 10 10 26 26 14 14 27 27 15 15 28 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 7 5 7 1 4 1 4 14 15 14 15 1 3 1 3 2 7 2 7 22 23 24 22 23 24 3 7 3 7 11 21 11 21 9 11 9 11 2 4 2 4 12 20 12 20 16 25 16 25 17 26 17 26 5 21 5 21 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -175.8946 1.6177 5.7391 -176.7485 178.6336 -1.9635 -2.9828 176.4201 53.4202 -126.1907 -124.9262 55.463 -179.7746 0.8256 0.1408 -179.2591 -180.0019 0.7417 0.0848 -179.1716 178.8616 58.5098 -60.9268 -1.2145 -121.5664 118.9971 178.1672 0.3367 -1.0929 -178.9234 -0.2325 179.6402 179.0202 -1.1071 0.0683 -178.2188 177.9779 -0.3093 179.6114 -1.1818 -2.5949 176.6119 0.1642 -179.9938 -177.8451 1.9969 -178.4268 3.8953 1.1833 -176.4947 179.0678 -2.1105 -0.5377 178.284 0.0386 -179.8166 -179.8006 0.3442 -0.8339 -179.6355 176.8322 -1.9694 -0.4595 179.5244 -179.2668 0.7171 -0.1504 -179.4636 178.6441 -0.6691 0.8039 -179.883 -179.18 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608261 0.000000 2.306087 4.152111 0.000000 2.316222 2.292185 2.442766 0.000000 4.804769 4.677020 2.515089 4.135850 0.000000 3.554192 3.650729 1.404161 2.762178 1.389619 0.000000 4.076828 2.398877 2.474368 2.412106 2.278210 1.413259 0.000000 1.214186 3.619779 1.450733 1.414092 3.785955 2.452671 2.863397 0.000000 3.671926 1.210783 2.946434 1.457369 3.652823 2.501119 1.441882 2.566414 0.000000 2.793912 5.599178 1.451540 3.778985 3.025375 2.487479 3.798112 2.517824 4.394379 0.000000 5.476632 3.143287 3.639634 3.811827 2.283157 2.290670 1.433456 4.267866 2.611350 4.761308 0.000000 5.813454 4.430786 3.645343 4.615639 1.424239 2.270573 2.274089 4.673626 3.689286 4.401191 1.382933 0.000000 2.739821 2.740266 3.782537 1.490461 5.626058 4.251837 3.789568 2.453572 2.527410 4.967854 5.112955 6.045351 0.000000 3.948981 6.357092 2.466600 4.760303 3.128982 3.045033 4.378129 3.628947 5.175771 1.405103 5.088663 4.484429 5.989753 0.000000 2.887779 6.453042 2.465254 4.444297 4.139305 3.612172 4.848844 3.079868 5.279844 1.403480 5.859206 5.507908 5.412525 2.446685 0.000000 4.892973 7.738475 3.739768 6.048457 4.276870 4.377375 5.744017 4.812942 6.549808 2.413070 6.383296 5.631492 7.199429 1.396572 2.807506 0.000000 4.090103 7.816889 3.739114 5.804387 5.059522 4.787296 6.108513 4.416163 6.631833 2.412120 7.009858 6.472149 6.729386 2.806968 1.397025 2.423509 0.000000 4.955663 8.381384 4.236454 6.490988 5.115610 5.096981 6.485534 5.134681 7.177151 2.785074 7.234790 6.524098 7.522692 2.426405 2.426782 1.399027 1.398737 0.000000 5.152959 5.644962 2.875982 4.882694 1.004686 2.146256 3.250761 4.288407 4.576623 2.883715 3.248524 2.170431 6.363629 2.724308 3.896541 3.637295 4.577591 4.468176 0.000000 6.283795 3.100743 4.623649 4.372897 3.330325 3.324959 2.227409 5.072898 2.987729 5.809095 1.075789 2.211818 5.495909 6.139812 6.890144 7.441291 8.068309 8.309166 4.265593 0.000000 6.835278 5.372379 4.613752 5.688437 2.180546 3.284150 3.329594 5.718145 4.720786 5.195915 2.232385 1.073891 7.111780 5.103918 6.268412 6.103700 7.101490 7.027772 2.566055 2.735341 0.000000 3.805937 2.284035 4.568437 2.134251 6.072457 4.764165 3.992717 3.375171 2.574963 5.864823 5.142535 6.251031 1.107070 6.865369 6.361421 8.130630 7.712428 8.505027 6.905097 5.311849 7.282484 0.000000 2.941058 3.337394 4.173549 2.141684 6.107329 4.740076 4.359875 2.852036 3.159845 5.227776 5.678784 6.576484 1.102918 6.092845 5.737168 7.260023 6.963966 7.645663 6.805911 6.067875 7.638331 1.794299 0.000000 2.542890 3.634788 4.056480 2.144860 6.110675 4.741098 4.476639 2.651687 3.340854 5.074661 5.828779 6.660767 1.103702 6.243424 5.226815 7.340365 6.503963 7.457123 6.759060 6.275781 7.725631 1.799588 1.791053 0.000000 4.386104 6.053068 2.697415 4.748689 2.847981 2.885918 4.060001 3.856716 4.937747 2.174720 4.619795 4.023089 6.024570 1.088863 3.434161 2.159894 3.895035 3.412667 2.578263 5.617986 4.604335 6.814572 6.056523 6.461542 0.000000 2.526424 6.221180 2.688103 4.164005 4.586148 3.865766 4.906931 2.884027 5.120074 2.170625 6.012919 5.846281 4.958531 3.434257 1.092119 3.899206 2.168393 3.419607 4.508002 6.980327 6.672345 5.878374 5.403990 4.588492 4.334305 0.000000 5.849867 8.442201 4.618430 6.883477 4.803715 5.083547 6.402713 5.720658 7.282199 3.402882 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85925 0.96909 0.83863 1.23061 1.13079 1.06042 0.35085 0.26865 0.37643 1.13242 0.85925 0.97016 0.83488 1.07486 1.30185 1.04188 0.20187 0.43268 0.36932 1.15913 0.83104 0.81230 0.76945 0.95972 0.95536 1.18432 0.12070 0.08772 0.43874 1.15928 0.83095 0.82638 0.73210 0.94653 0.97126 1.14301 0.06971 0.13785 0.43538 1.15913 0.83115 0.82990 0.71520 1.01171 0.96154 1.14784 0.17875 0.11648 0.44994 1.17427 0.81409 0.75898 0.25908 0.91735 0.80258 0.86169 0.00025 -0.01728 0.18956 1.17417 0.81402 0.74275 0.44661 0.87737 0.91552 0.88585 -0.13393 -0.06155 0.25431 1.17439 0.81433 0.78900 0.13977 0.86526 0.85044 0.80896 0.10325 0.08816 0.15126 1.17446 0.81386 0.79076 0.20717 0.87376 0.88563 0.76717 0.07949 0.10766 0.15804 1.17436 0.81406 0.76162 0.33145 0.79141 0.86858 0.92130 -0.12876 0.13940 -0.10972 1.17431 0.81412 0.74813 0.53687 0.95485 0.88623 0.80228 0.14384 0.03466 0.23909 1.17435 0.81428 0.75615 0.45321 0.80989 0.92926 0.85832 0.04122 0.13243 0.26688 1.17424 0.81438 0.73335 0.70242 0.94297 0.78438 0.95943 0.18054 0.09502 0.22077 1.17433 0.81404 0.75103 0.53267 0.93461 0.81890 0.88746 0.08282 0.25276 0.18157 1.17437 0.81401 0.75730 0.53221 0.93130 0.80565 0.88747 0.04426 0.19638 0.19424 1.17438 0.81412 0.75551 0.51808 0.92110 0.80068 0.90004 -0.00266 0.20862 0.12511 1.17439 0.81411 0.75684 0.52136 0.92701 0.79811 0.89543 0.01786 0.20260 0.11197 1.17439 0.81414 0.75614 0.52670 0.94778 0.79392 0.87870 0.14599 0.17380 0.03113 0.49438 0.16766 0.51444 0.20776 0.51717 0.21899 0.50146 0.22937 0.51003 0.24499 0.50733 0.24297 0.51668 0.20114 0.51137 0.21383 0.51783 0.24515 0.51712 0.24502 0.51798 0.24364 4.6680 -3.4522 -0.2067 5.8096 -106.9270 -96.9572 -101.0151 -5.5942 -1.0971 4.0834 -5.2939 4.6759 0.6180 -5.5942 -1.0971 4.0834 131.4507 -44.8457 -1.4097 -29.1987 -2.0151 5.4823 11.8777 8.8357 -9.0713 7.7432 -3889.3023 -1526.5594 -325.1291 51.7460 -30.2780 -35.0387 -143.7646 -25.8496 -145.8067 -867.1271 -673.9838 -340.4698 11.1286 -5.6235 -6.0764 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 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704599 0.000000 2.352301 4.190367 0.000000 2.342315 2.362839 2.415987 0.000000 4.827286 4.685342 2.487256 4.098870 0.000000 3.595006 3.667583 1.395617 2.730375 1.381461 0.000000 4.139577 2.422778 2.476031 2.417026 2.262838 1.405718 0.000000 1.261807 3.690133 1.430879 1.413756 3.750231 2.433334 2.877934 0.000000 3.704408 1.264635 2.927867 1.451263 3.633512 2.478635 1.448923 2.566548 0.000000 2.825321 5.639058 1.450072 3.755402 2.984964 2.478044 3.793380 2.495700 4.376541 0.000000 5.546080 3.167611 3.643201 3.831682 2.275600 2.294729 1.443258 4.286995 2.643762 4.750185 0.000000 5.860723 4.460631 3.631382 4.615886 1.415777 2.272358 2.281521 4.667387 3.710089 4.363685 1.391399 0.000000 2.725303 2.796627 3.747801 1.481808 5.580332 4.211480 3.783824 2.443031 2.510582 4.937804 5.126555 6.039947 0.000000 3.949508 6.415218 2.472516 4.744753 3.128028 3.063427 4.395963 3.603268 5.178948 1.416917 5.105177 4.478025 5.965381 0.000000 2.976485 6.501823 2.484307 4.447311 4.078720 3.600166 4.842899 3.099477 5.270086 1.413870 5.832568 5.443660 5.413887 2.457767 0.000000 4.916193 7.813656 3.766407 6.055478 4.276754 4.405852 5.771307 4.813067 6.568954 2.446210 6.399623 5.616610 7.200526 1.412863 2.833518 0.000000 4.168745 7.881877 3.770265 5.821113 5.013808 4.792457 6.116477 4.443544 6.637915 2.439238 6.992802 6.413154 6.745898 2.825917 1.411379 2.446663 0.000000 5.009815 8.461345 4.273878 6.511750 5.097901 5.121768 6.510734 5.156095 7.198582 2.824017 7.239372 6.489127 7.540937 2.449929 2.454036 1.413770 1.414837 0.000000 5.144214 5.662050 2.827442 4.834078 1.019201 2.138583 3.244903 4.228614 4.558255 2.802322 3.258386 2.177696 6.304114 2.678616 3.788171 3.587838 4.477911 4.395984 0.000000 6.381460 3.143543 4.647683 4.429631 3.331726 3.343841 2.257940 5.123015 3.056949 5.815833 1.087346 2.223279 5.550945 6.170576 6.881174 7.469748 8.065961 8.326411 4.283816 0.000000 6.885790 5.421622 4.602284 5.702837 2.181959 3.295015 3.352906 5.717408 4.762040 5.149621 2.258330 1.087222 7.122919 5.084193 6.185101 6.063358 7.013198 6.960708 2.574328 2.759715 0.000000 3.802242 2.241865 4.502522 2.087884 5.983799 4.677178 3.924468 3.348178 2.490063 5.807039 5.097120 6.197956 1.099681 6.776505 6.376579 8.074733 7.737745 8.499455 6.814242 5.306331 7.251231 0.000000 2.678467 3.567518 4.058991 2.129281 6.066009 4.695677 4.422183 2.715812 3.247285 5.082238 5.788619 6.628259 1.102095 5.974504 5.581135 7.145501 6.812741 7.515016 6.719212 6.256524 7.709951 1.810935 0.000000 2.710565 3.542395 4.079966 2.130586 6.043793 4.694065 4.405199 2.734969 3.232546 5.136399 5.747354 6.587205 1.102408 6.322527 5.327044 7.461425 6.636083 7.600166 6.697038 6.204707 7.661199 1.809483 1.787064 0.000000 4.353541 6.102012 2.689825 4.715202 2.885565 2.912705 4.082504 3.808106 4.936468 2.181014 4.657510 4.055774 5.978233 1.095794 3.447305 2.182717 3.920750 3.444570 2.591079 5.667685 4.633973 6.672141 5.953154 6.511392 0.000000 2.670709 6.259292 2.704718 4.174724 4.504307 3.836890 4.886124 2.927213 5.100855 2.173583 5.965927 5.760818 4.973598 3.444045 1.092772 3.926132 2.183969 3.448472 4.386126 6.952015 6.569042 5.941117 5.249247 4.689162 4.343564 0.000000 5.857870 8.518401 4.644024 6.887508 4.824097 5.119675 6.435390 5.714526 7.304613 3.437641 6.925672 6.053206 8.047573 2.173848 3.928781 1.095351 3.441379 2.181040 4.081299 7.961944 6.369543 8.881879 7.932688 8.392610 2.509068 5.021306 0.000000 4.722431 8.632290 4.651659 6.522501 5.951871 5.704182 6.980157 5.159427 7.417275 3.430172 7.879111 7.324489 7.319274 3.920974 2.170620 3.439716 1.095108 2.179691 5.421050 8.936030 7.912305 8.336620 7.400307 7.059197 5.015585 2.511060 4.347907 0.000000 6.001161 9.556210 5.369072 7.593674 6.076157 6.190677 7.586126 6.226151 8.293452 3.919216 8.263899 7.440976 8.587284 3.442389 3.445055 2.179908 2.180932 1.095203 5.299292 9.349370 7.827992 9.563405 8.522710 8.614214 4.350322 4.353437 2.514462 2.512229 0.000000 0.7345488 0.3308599 0.2413332 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= 199 199 199 199 199 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 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= 8515 NPrTT= 44367 LenC2= 7754 LenP2D= 25961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.269824161338 -814.787529728865 0.482294432473 -815.395943699353 -0.608413970488 -815.663380831370 -0.267437132017 -815.663511926800 -0.000131095430 -815.671169000333 -0.007657073532 -815.671607246601 -0.000438246268 -815.671666604525 -0.000059357923 -815.671680795591 -0.000014191067 -815.671682287649 -0.000001492057 -815.671615329634 0.000066958014 -815.671615499745 -0.000000170111 -815.671615540848 -0.000000041103 -815.671615657336 -0.000000116488 -815.671615667820 -0.000000010484 -815.671615668362 -0.000000000543 -815.671615668435 -0.000000000072 -815.671615668411 0.000000000024 -815.671615668 18 8.123551390080e+02 -4.432838480580e+03 1.539237800114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83653805e+00 -1.35820952e+00 -8.13164244e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032361819 0.058836317 0.011458152 -0.077984601 0.000525568 -0.005676088 -0.008685369 -0.009442027 -0.003549134 0.006531515 0.002873104 0.001636982 -0.022815856 0.008700839 -0.000558845 -0.001035897 0.007320070 -0.000085737 0.009127711 -0.004474363 -0.000393859 -0.025283478 -0.052790079 -0.009226585 0.067651449 0.005411107 0.005482028 -0.017357710 0.003057327 0.003459552 0.001405336 0.001218209 0.000232937 0.006772161 0.004114989 0.001165938 -0.003117856 -0.000257473 0.002389879 -0.004919773 -0.001910363 -0.002932573 -0.004174348 0.004214884 0.006397242 0.006468505 -0.005746047 -0.008143117 0.005120666 0.004940650 0.008293508 0.011359632 -0.000948589 -0.000709191 0.012304457 -0.002663679 0.000561427 -0.007666553 -0.004213798 -0.000861898 0.001929556 -0.009634891 -0.001010133 0.005396085 -0.004373392 -0.002021949 0.001180103 0.000284879 -0.000452211 0.002146534 -0.002250519 -0.001614193 -0.003429385 -0.001048928 -0.002733935 -0.000799215 -0.001206867 -0.000159461 0.001629481 -0.001467614 -0.002952064 0.001680746 0.001151185 0.002253313 0.004204286 -0.000220497 -0.000249985 0.077984601 0.015632060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.682029088768 -815.682190954083 -0.000161865315 -815.682187844074 0.000003110009 -815.682221111182 -0.000033267108 -815.682220739060 0.000000372122 -815.682221468650 -0.000000729590 -815.682221491582 -0.000000022932 -815.682221544087 -0.000000052505 -815.682221547860 -0.000000003773 -815.682221548007 -0.000000000147 -815.682221548024 -0.000000000017 -815.682221548017 0.000000000007 -815.682221548 12 8.118206596985e+02 -4.422952724774e+03 1.534540927932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746505 -18.738619 -14.079431 -14.071735 -14.054553 -10.043559 -10.010609 -9.998571 -9.975092 -9.945831 -9.933664 -9.931140 -9.928550 -9.928167 -9.927871 -9.918755 -9.917675 -9.911005 -0.986899 -0.947997 -0.938160 -0.888863 -0.856545 -0.796574 -0.745588 -0.707122 -0.700734 -0.681314 -0.657163 -0.611724 -0.583994 -0.577456 -0.569846 -0.554983 -0.538147 -0.507065 -0.466271 -0.460909 -0.448037 -0.435902 -0.422772 -0.419124 -0.407519 -0.399117 -0.394351 -0.386956 -0.374763 -0.367442 -0.361906 -0.356578 -0.346513 -0.341798 -0.341052 -0.332422 -0.328820 -0.287137 -0.252323 -0.248257 -0.238170 -0.235338 -0.228592 -0.208197 -0.188674 -0.070255 -0.060872 -0.047762 -0.035183 -0.001151 0.040028 0.067296 0.068927 0.077474 0.088514 0.093035 0.110218 0.113532 0.119995 0.124675 0.130460 0.131860 0.137799 0.143586 0.152387 0.164273 0.179838 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22.743147 22.748471 31.463399 31.488064 31.529619 41.556528 41.568674 29.117190 29.117400 22.044436 22.045064 22.045499 15.958805 15.956456 15.954206 15.956536 15.957198 15.954444 15.955923 15.954522 15.955687 15.956201 15.957004 15.951693 15.955155 2.195324 2.537149 1.985804 2.130029 2.167194 1.555207 1.683885 1.688546 1.623070 1.832978 1.591630 1.838300 1.581663 1.584940 1.626061 1.499032 1.538822 1.359632 1.355033 1.623284 1.238915 1.554795 1.376869 1.427788 1.433183 1.188356 1.247781 1.562346 1.914979 1.616275 1.468129 1.883021 1.173716 1.440297 1.412457 1.673656 1.385025 1.618977 1.244654 1.341675 1.630492 2.126151 2.035130 2.452276 1.672383 1.620950 1.417069 1.941532 2.066120 1.829961 1.332437 1.788419 1.783078 1.694095 2.027303 1.606850 1.642765 1.256979 1.242490 1.280814 1.506680 1.356312 2.061207 1.616343 1.781930 1.843359 1.812312 1.230981 1.006066 1.160948 1.547701 1.263886 1.271191 1.538802 1.766404 1.409212 1.438992 1.474969 1.323721 1.383999 1.648193 1.578600 1.342331 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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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.217144 -0.219172 -0.318475 -0.252460 -0.401636 0.239424 0.084891 0.215178 0.141999 0.436296 -0.334378 -0.235983 -0.607511 -0.430191 -0.337185 -0.214988 -0.219683 -0.242684 0.337963 0.277796 0.263842 0.269170 0.244983 0.249703 0.282183 0.274794 0.237024 0.237864 0.238380 0.00000 -10.04356 -10.01061 -9.99857 -9.97509 -9.94583 -9.93366 -9.93114 -9.92855 -9.92817 -9.92787 -9.91875 -9.91767 -9.91100 -0.98690 -0.94800 -0.93816 -0.88886 -0.85655 -0.79657 -0.74559 -0.70712 -0.70073 -0.68131 -0.65716 -0.61172 -0.58399 -0.57746 -0.56985 -0.55498 -0.53815 -0.50706 -0.46627 -0.46091 -0.44804 -0.43590 -0.42277 -0.41912 -0.40752 -0.39912 -0.39435 -0.38696 -0.37476 -0.36744 -0.36191 -0.35658 -0.34651 -0.34180 -0.34105 -0.33242 -0.32882 -0.28714 -0.25232 -0.24826 -0.23817 -0.23534 -0.22859 -0.20820 -0.18867 -0.07026 -0.06087 -0.04776 -0.03518 -0.00115 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85917 0.97273 0.86111 1.22819 1.09238 1.06201 0.37062 0.27466 0.39454 1.13252 0.85917 0.97386 0.85901 1.03082 1.30357 1.04085 0.21983 0.44997 0.38598 1.15910 0.83106 0.81269 0.75783 0.96561 0.96237 1.18421 0.11558 0.07059 0.43530 1.15926 0.83097 0.82650 0.72463 0.94887 0.97774 1.13811 0.06726 0.12815 0.43264 1.15913 0.83114 0.82998 0.71641 1.01016 0.96427 1.14738 0.18521 0.10888 0.44722 1.17424 0.81409 0.75986 0.24232 0.92258 0.80586 0.86807 -0.00692 -0.01479 0.19254 1.17418 0.81402 0.74325 0.45162 0.87635 0.91386 0.88035 -0.13356 -0.07944 0.25043 1.17443 0.81436 0.78763 0.15433 0.85282 0.84712 0.80463 0.11448 0.08053 0.16124 1.17452 0.81389 0.78787 0.24817 0.86130 0.87488 0.75678 0.06790 0.12009 0.17003 1.17437 0.81407 0.76012 0.34519 0.78892 0.86266 0.92142 -0.12983 0.15245 -0.11393 1.17433 0.81414 0.74715 0.54879 0.94864 0.87871 0.80180 0.13620 0.03898 0.24020 1.17437 0.81429 0.75634 0.45745 0.81631 0.91979 0.85420 0.04398 0.12301 0.26666 1.17424 0.81435 0.73526 0.70284 0.94623 0.78610 0.96016 0.17912 0.08920 0.21638 1.17437 0.81406 0.75075 0.54705 0.92721 0.80843 0.88651 0.07799 0.25437 0.17639 1.17440 0.81403 0.75759 0.53898 0.92469 0.79512 0.89016 0.04257 0.20095 0.18820 1.17442 0.81414 0.75543 0.53036 0.91233 0.79202 0.89959 0.00212 0.21435 0.12017 1.17442 0.81413 0.75683 0.53226 0.91848 0.78881 0.89605 0.01919 0.20718 0.10676 1.17442 0.81416 0.75634 0.53960 0.94273 0.78325 0.87517 0.14180 0.18337 0.02683 0.48740 0.16951 0.50908 0.21774 0.51112 0.23059 0.50347 0.22541 0.50879 0.24239 0.50909 0.24512 0.51363 0.20980 0.51144 0.21974 0.51498 0.24973 0.51469 0.24981 0.51489 0.24876 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.247922 -0.255581 -0.294340 -0.234124 -0.399777 0.242154 0.108937 0.208422 0.124566 0.424549 -0.328938 -0.226398 -0.603861 -0.417121 -0.326686 -0.214935 -0.214113 -0.237669 0.343097 0.273179 0.258289 0.271122 0.248828 0.245785 0.276576 0.268825 0.235286 0.235503 0.236347 0.00000 2.05481175e+00 -1.50302323e+00 -5.61536345e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2228 -3.8203 -0.1427 6.4725 -108.3089 -98.5262 -100.6934 -5.5665 -0.6656 4.1188 -5.7994 3.9833 1.8161 -5.5665 -0.6656 4.1188 149.5276 -52.0201 0.3924 -30.0162 -4.8104 4.4048 14.4716 8.3612 -7.9734 8.4392 -3936.2151 -1543.4475 -322.6411 56.7542 -11.3061 -24.1408 -135.5878 -18.9522 -130.5347 -877.2409 -675.4846 -343.3874 11.2653 -4.2681 -4.7138 0 -815.6822215 5.943E-9 1.441E-4 -4.3117085,2.961483,1.3502255,-4.1385285,-0.4948875,3.0622393 C01 [X(C13H11N3O2)] 2.0548117 -1.5030232 -0.0561536 @ 0.000200108 0.000030246 0.000112756 0.000093266 0.000189172 -0.000110636 0.000250511 -0.000316312 0.000073848 0.000501603 0.000311938 0.000022898 0.000141327 -0.000112628 -0.000195050 0.000026278 0.000209027 0.000135211 -0.000125229 0.000161227 -0.000167810 -0.000525385 0.000029946 -0.000242993 -0.000230483 -0.000608994 0.000260318 -0.000164508 0.000062848 0.000034497 -0.000029026 -0.000046944 -0.000058880 -0.000044515 0.000052211 0.000203773 -0.000112107 -0.000071539 0.000017846 0.000116086 0.000015899 -0.000001312 0.000053691 -0.000041414 -0.000064712 -0.000064040 0.000007009 0.000002700 -0.000011893 -0.000018688 -0.000059392 -0.000008080 0.000013826 0.000045733 -0.000019933 0.000029625 -0.000026691 0.000023866 0.000034847 -0.000014408 0.000028776 0.000044396 0.000002706 -0.000019088 0.000026470 0.000010313 -0.000004960 0.000012301 -0.000023927 -0.000016161 -0.000007761 -0.000010563 -0.000005700 -0.000020844 0.000020585 -0.000000614 0.000003888 0.000021833 -0.000021033 0.000000516 0.000008473 -0.000014297 0.000003736 -0.000001147 -0.000018461 0.000005996 0.000004030 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000217946 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1217.inp" -scrdir="/scratch/" chk=000217946-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 000217946 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000598 0.000148 0.012462 0.003191 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.226810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.9088849710 202 476 202 63 63 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 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704600 0.000000 2.352301 4.190367 0.000000 2.342316 2.362839 2.415987 0.000000 4.827286 4.685342 2.487256 4.098870 0.000000 3.595005 3.667583 1.395616 2.730375 1.381461 0.000000 4.139578 2.422778 2.476031 2.417026 2.262838 1.405719 0.000000 1.261807 3.690133 1.430879 1.413756 3.750232 2.433334 2.877934 0.000000 3.704408 1.264635 2.927866 1.451263 3.633512 2.478635 1.448924 2.566548 0.000000 2.825321 5.639059 1.450073 3.755403 2.984964 2.478044 3.793380 2.495701 4.376541 0.000000 5.546080 3.167611 3.643201 3.831682 2.275600 2.294729 1.443257 4.286995 2.643762 4.750185 0.000000 5.860723 4.460630 3.631382 4.615885 1.415777 2.272358 2.281520 4.667387 3.710088 4.363685 1.391398 0.000000 2.725303 2.796628 3.747801 1.481809 5.580333 4.211480 3.783825 2.443031 2.510582 4.937804 5.126556 6.039947 0.000000 3.949507 6.415218 2.472517 4.744754 3.128027 3.063426 4.395963 3.603268 5.178948 1.416917 5.105177 4.478025 5.965382 0.000000 2.976485 6.501823 2.484308 4.447311 4.078720 3.600166 4.842899 3.099478 5.270087 1.413870 5.832568 5.443660 5.413887 2.457767 0.000000 4.916192 7.813657 3.766408 6.055478 4.276755 4.405853 5.771307 4.813067 6.568955 2.446210 6.399623 5.616610 7.200527 1.412863 2.833518 0.000000 4.168745 7.881877 3.770265 5.821114 5.013807 4.792456 6.116477 4.443545 6.637915 2.439238 6.992802 6.413154 6.745899 2.825918 1.411379 2.446663 0.000000 5.009814 8.461345 4.273878 6.511750 5.097900 5.121768 6.510734 5.156095 7.198581 2.824016 7.239371 6.489127 7.540937 2.449928 2.454036 1.413769 1.414837 0.000000 5.144214 5.662051 2.827442 4.834078 1.019202 2.138583 3.244904 4.228614 4.558255 2.802322 3.258387 2.177696 6.304114 2.678616 3.788170 3.587838 4.477911 4.395983 0.000000 6.381461 3.143543 4.647683 4.429631 3.331727 3.343842 2.257940 5.123016 3.056950 5.815834 1.087346 2.223279 5.550946 6.170576 6.881174 7.469749 8.065962 8.326411 4.283817 0.000000 6.885790 5.421623 4.602284 5.702837 2.181959 3.295016 3.352906 5.717408 4.762041 5.149621 2.258331 1.087223 7.122920 5.084193 6.185102 6.063359 7.013198 6.960708 2.574329 2.759716 0.000000 3.802243 2.241865 4.502521 2.087884 5.983798 4.677178 3.924468 3.348177 2.490062 5.807039 5.097120 6.197955 1.099682 6.776505 6.376579 8.074734 7.737745 8.499456 6.814242 5.306331 7.251231 0.000000 2.678468 3.567519 4.058991 2.129281 6.066009 4.695677 4.422183 2.715812 3.247285 5.082238 5.788619 6.628259 1.102095 5.974504 5.581135 7.145501 6.812742 7.515016 6.719212 6.256524 7.709951 1.810935 0.000000 2.710565 3.542395 4.079966 2.130585 6.043793 4.694065 4.405200 2.734968 3.232545 5.136399 5.747353 6.587205 1.102407 6.322527 5.327045 7.461425 6.636084 7.600166 6.697038 6.204707 7.661200 1.809483 1.787063 0.000000 4.353541 6.102012 2.689825 4.715202 2.885564 2.912704 4.082504 3.808106 4.936468 2.181014 4.657509 4.055774 5.978233 1.095794 3.447305 2.182717 3.920750 3.444570 2.591078 5.667685 4.633973 6.672141 5.953154 6.511392 0.000000 2.670709 6.259293 2.704718 4.174724 4.504307 3.836890 4.886125 2.927214 5.100856 2.173583 5.965927 5.760819 4.973598 3.444045 1.092772 3.926132 2.183968 3.448472 4.386126 6.952016 6.569042 5.941118 5.249248 4.689162 4.343564 0.000000 5.857870 8.518401 4.644024 6.887508 4.824096 5.119675 6.435389 5.714526 7.304612 3.437640 6.925672 6.053206 8.047573 2.173848 3.928781 1.095351 3.441379 2.181039 4.081298 7.961944 6.369542 8.881879 7.932688 8.392610 2.509068 5.021306 0.000000 4.722431 8.632291 4.651659 6.522502 5.951871 5.704182 6.980158 5.159428 7.417275 3.430172 7.879112 7.324489 7.319274 3.920974 2.170620 3.439716 1.095108 2.179692 5.421050 8.936031 7.912306 8.336620 7.400307 7.059197 5.015585 2.511060 4.347907 0.000000 6.001161 9.556210 5.369073 7.593675 6.076157 6.190677 7.586126 6.226152 8.293452 3.919216 8.263899 7.440976 8.587285 3.442389 3.445055 2.179908 2.180932 1.095203 5.299292 9.349371 7.827992 9.563405 8.522711 8.614214 4.350322 4.353437 2.514462 2.512230 0.000000 C13H11N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,10,7,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:29O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s5;s6;s1s3s4;s2s4s7;s3;s7;s5s11;s4;s10;s10;s14;s15;s16s17;s5;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7345489 0.3308599 0.2413332 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= 8515 NPrTT= 44367 LenC2= 7754 LenP2D= 25961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.274419467987 -814.586977850352 0.687441617634 -815.294800183098 -0.707822332745 -815.671888832415 -0.377088649317 -815.671346988416 0.000541843998 -815.681206144819 -0.009859156403 -815.681979568052 -0.000773423233 -815.682081222346 -0.000101654294 -815.682135974472 -0.000054752126 -815.682138214253 -0.000002239781 -815.682192837584 -0.000054623331 -815.682193018685 -0.000000181101 -815.682193127840 -0.000000109155 -815.682193218347 -0.000000090507 -815.682193249254 -0.000000030907 -815.682193251322 -0.000000002067 -815.682193251384 -0.000000000063 -815.682193251410 -0.000000000026 -815.682193251416 -0.000000000006 -815.682193251 19 8.118208210406e+02 -4.422953109500e+03 1.534541210237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 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= 9.73D-15 1.11D-09 XBig12= 5.31D+02 1.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 2.35D+02 3.43D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 7.77D-01 7.91D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 4.76D-04 2.34D-03. 72 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 9.44D-08 3.73D-05. 15 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.06D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.66D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.521 -1.873 174.031 -1.794 10.831 94.198 452.692 -3.578 340.283 -6.869 36.454 171.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1956.300S 2017-11-29T22:58:24.000+01:00 -18.74650 -18.73862 -14.07942 -14.07173 -14.05455 -10.04355 -10.01061 -9.99857 -9.97508 -9.94583 -9.93365 -9.93113 -9.92854 -9.92816 -9.92787 -9.91876 -9.91768 -9.91100 -0.98689 -0.94800 -0.93816 -0.88886 -0.85654 -0.79657 -0.74559 -0.70712 -0.70073 -0.68131 -0.65716 -0.61172 -0.58399 -0.57745 -0.56984 -0.55498 -0.53814 -0.50706 -0.46627 -0.46091 -0.44803 -0.43590 -0.42277 -0.41912 -0.40752 -0.39911 -0.39435 -0.38696 -0.37476 -0.36744 -0.36190 -0.35658 -0.34651 -0.34179 -0.34105 -0.33242 -0.32882 -0.28713 -0.25232 -0.24826 -0.23817 -0.23533 -0.22859 -0.20820 -0.18867 -0.07025 -0.06087 -0.04776 -0.03518 -0.00115 0.04003 0.06731 0.06893 0.07748 0.08852 0.09304 0.11022 0.11355 0.12001 0.12469 0.13047 0.13186 0.13780 0.14359 0.15239 0.16428 0.17985 0.18187 0.18267 0.19179 0.20017 0.20661 0.21090 0.23190 0.23609 0.24585 0.25198 0.26085 0.26927 0.27165 0.28098 0.28586 0.29197 0.29935 0.31036 0.31623 0.31880 0.32427 0.33180 0.33530 0.34020 0.34815 0.35725 0.36177 0.36290 0.37688 0.37781 0.38511 0.39049 0.39683 0.40483 0.41839 0.42265 0.43088 0.43153 0.44034 0.44452 0.46112 0.47317 0.47898 0.50316 0.51536 0.52372 0.53253 0.55808 0.58087 0.59325 0.60260 0.61218 0.62084 0.62486 0.64324 0.65939 0.66775 0.67435 0.68766 0.72199 0.73721 0.76646 0.78263 0.80372 0.81331 0.82976 0.83439 0.85322 0.88149 0.88851 0.89917 0.91453 0.93398 0.93735 0.94748 0.96177 0.97521 1.00129 1.02597 1.03150 1.05334 1.07693 1.09623 1.10630 1.13998 1.14703 1.15673 1.19342 1.20462 1.22914 1.27544 1.31961 1.35505 1.43076 1.45144 1.46692 1.51633 1.70092 1.71919 22.26248 22.36187 22.40884 22.47531 22.51167 22.53938 22.56337 22.59360 22.60988 22.64720 22.65784 22.74315 22.74848 31.46340 31.48807 31.52963 41.55654 41.56867 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.247961 -0.255570 -0.294426 -0.234049 -0.399809 0.242124 0.109001 0.208437 0.124570 0.424853 -0.328973 -0.226343 -0.603925 -0.417199 -0.326830 -0.214989 -0.214124 -0.237684 0.343082 0.273172 0.258261 0.271140 0.248838 0.245820 0.276573 0.268860 0.235295 0.235509 0.236350 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 18 O O N N N C C C C C C C C C C C C C -0.247961 -0.255570 -0.294426 -0.234049 -0.056727 0.242124 0.109001 0.208437 0.124570 0.424853 -0.055801 0.031918 0.161872 -0.140626 -0.057970 0.020306 0.021385 -0.001335 0.00000 2.10148272e+00 1.41989569e+00 -2.28898605e-01 2.30520848e+02 -1.87324442e+00 1.74031293e+02 -1.79412958e+00 1.08312391e+01 9.41984422e+01 -8.3719 -8.1343 -4.8000 0.0007 0.0008 0.0010 43.7621 52.3409 78.9310 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 43.7550 52.3138 78.9299 104.1538 111.3600 126.7189 178.3057 235.6796 240.6560 270.1398 285.9226 314.0390 355.4548 392.2220 406.3538 428.2621 450.2637 478.6375 509.1220 579.4058 598.5053 602.4915 613.0977 634.4987 659.4014 696.2537 701.5094 711.7304 745.4867 758.1002 784.8552 845.8420 860.1205 874.5524 885.1510 919.4455 970.0248 974.3404 988.8943 992.0716 996.9524 1025.2240 1050.9745 1074.1218 1081.9309 1101.8881 1130.6682 1168.2560 1174.5522 1186.4719 1232.2207 1247.4479 1276.3741 1303.3521 1314.6608 1339.4090 1382.0913 1408.0859 1424.5542 1440.0681 1475.2437 1476.6061 1482.2742 1496.2332 1527.1347 1574.8405 1595.2387 1607.0530 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