Gaussian 09 GINC-KIMIK2025 CBGUSER 000269082 EM64L-G09RevD.01 28-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 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27715.inp" -scrdir="/scratch/" chk=000269082.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269082 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 9 6 9 17 8 25 26 5 6 10 7 11 8 9 12 13 14 18 15 19 16 20 14 21 22 16 23 24 1.2195 1.4117 1.4192 1.0256 1.4356 1.0167 1.0154 1.4661 1.4134 1.4134 1.4098 1.4128 1.435 1.4758 1.4094 1.3941 1.3848 1.0915 1.3895 1.0905 1.3887 1.0948 1.4054 1.089 1.0892 1.406 1.0907 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 8 25 5 5 6 4 4 7 2 2 4 5 5 9 3 3 6 1 1 2 4 4 14 5 5 15 7 7 16 8 8 14 10 10 13 11 11 16 12 12 15 2 2 2 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 14 14 14 15 15 15 16 16 16 9 17 17 25 26 26 6 10 10 7 11 11 4 8 8 9 12 12 6 13 13 2 7 7 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 123.4696 118.8757 117.2999 113.0378 113.1166 108.9127 119.4504 121.6382 118.9111 119.5748 122.0225 118.4014 119.8499 120.3087 119.84 121.2173 120.6518 118.1263 119.2945 121.2035 119.3634 117.18 126.4513 116.3685 120.9732 119.0907 119.9355 120.5997 119.548 119.8523 120.0901 118.7894 121.1204 120.4195 120.3768 119.2036 120.3802 120.3525 119.2647 120.597 119.9338 119.4693 119.6598 120.4039 119.9363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 17 6 6 17 17 25 25 26 26 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 4 4 5 5 12 12 5 5 9 9 3 3 6 6 4 4 18 18 5 5 19 19 7 7 20 20 8 8 21 21 11 11 23 23 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 6 6 9 9 9 9 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 4 8 4 8 1 7 1 7 6 13 6 13 7 11 7 11 2 8 2 8 14 18 14 18 9 12 9 12 15 19 15 19 3 13 3 13 1 2 1 2 16 20 16 20 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 24 -1.7103 177.871 171.2584 -9.1603 179.4411 -0.7075 6.3695 -173.7792 -59.0932 125.2132 176.5393 0.8457 -1.1467 178.4241 178.6592 -1.7699 2.6348 -176.9485 -177.1765 3.2403 179.6637 -0.6279 -0.5293 179.1791 -1.3151 179.4816 179.0986 -0.1048 -179.4601 0.5193 0.1156 -179.905 0.8064 176.5802 -179.6123 -3.8385 -177.9515 2.2129 1.2714 -178.5642 -0.0107 179.9195 -179.2382 0.692 177.3934 -2.6078 1.7027 -178.2985 -1.6261 178.9677 178.668 -0.7383 -0.0114 179.9864 -179.9908 0.007 0.1168 -179.9529 -179.8117 0.1186 1.0172 -179.5701 -178.9816 0.4311 -0.1065 179.9628 179.8957 -0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6289 LenP2D= 21680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.99D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.01292 0.01511 0.01531 0.01565 0.01630 0.01688 0.01731 0.01752 0.01794 0.01940 0.02034 0.02048 0.02069 0.02090 0.02097 0.02117 0.02127 0.02130 0.02169 0.02191 0.02541 0.04225 0.14714 0.15875 0.15992 0.15998 0.16000 0.16000 0.16001 0.16025 0.16106 0.16132 0.22000 0.22127 0.22614 0.23329 0.23680 0.24231 0.24850 0.24965 0.25181 0.26553 0.27123 0.34247 0.34528 0.34700 0.34737 0.34888 0.34895 0.34956 0.35082 0.36645 0.37298 0.38671 0.39695 0.40666 0.41400 0.42462 0.42910 0.43510 0.43760 0.44181 0.44247 0.44879 0.45348 0.45491 0.46267 0.46985 0.47340 0.50886 0.87164 RFO step: Lambda=-3.18974206D-07. 1 2 3 0.00108524 0.00000249 0.00000000 0.00000358 0.00000262 0.00000262 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 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 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 2.40245 2.65550 2.65044 1.93730 2.67387 1.92918 1.92519 2.78640 2.69375 2.69117 2.70875 2.69396 2.70572 2.80708 2.68072 2.66760 2.65449 2.06598 2.65531 2.06750 2.65314 2.06903 2.67676 2.07221 2.06909 2.68415 2.07074 2.06930 2.19574 2.06493 2.01391 2.07670 2.04831 2.00398 2.06062 2.15963 2.06287 2.08903 2.13984 2.05428 2.09426 2.07039 2.11853 2.12069 2.10873 2.05349 2.07889 2.13349 2.07019 2.10177 2.17776 2.00358 2.10551 2.09664 2.08100 2.11397 2.09408 2.07512 2.10193 2.05277 2.12848 2.10070 2.08490 2.09734 2.10505 2.09328 2.08445 2.10424 2.08747 2.09147 2.08321 2.10197 2.09800 -0.04453 3.09978 2.94948 -0.18939 3.11297 -0.01558 0.11517 -3.01339 -0.80921 2.37061 2.92948 -0.17389 -0.02612 3.10554 3.10398 -0.04754 0.06438 -3.08001 -3.06637 0.07243 -3.13553 -0.00187 -0.00545 3.12821 -0.03439 3.13286 3.11665 0.00072 -3.13056 0.00598 0.00129 3.13783 -0.05309 3.05167 3.09126 -0.08716 -3.07341 0.05450 0.04331 -3.11197 -0.00280 3.13403 -3.11970 0.01714 3.13827 -0.02731 0.03472 -3.13086 -0.04579 3.12632 3.10367 -0.00741 -0.00126 3.13958 -3.13785 0.00298 0.00283 -3.13982 -3.13379 0.00674 0.03074 -3.14122 -3.08669 0.02454 -0.00083 -3.14137 3.14153 0.00099 0.00035 -0.00011 -0.00008 0.00006 0.00004 0.00006 0.00005 -0.00009 0.00006 -0.00004 0.00002 -0.00004 0.00007 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00005 0.00003 -0.00008 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00026 0.00008 0.00005 -0.00020 0.00012 0.00013 0.00003 0.00003 0.00010 0.00004 0.00004 0.00000 0.00008 0.00010 0.00004 0.00010 -0.00003 0.00006 0.00001 0.00003 0.00002 0.00004 0.00007 0.00003 0.00008 0.00004 0.00004 0.00021 0.00035 -0.00061 -0.00035 -0.00047 -0.00030 -0.00010 0.00012 -0.00003 -0.00001 0.00013 -0.00011 0.00004 -0.00002 -0.00003 0.00012 0.00006 -0.00018 0.00000 -0.00011 0.00010 0.00002 0.00024 -0.00027 0.00000 0.00001 -0.00002 0.00009 -0.00001 -0.00008 0.00004 0.00001 -0.00004 -0.00008 0.00005 0.00003 0.00002 0.00006 -0.00009 0.00002 0.00000 -0.00001 -0.00008 0.00005 0.00003 -0.00016 -0.00018 -0.00062 -0.00064 0.00003 0.00013 0.00041 0.00050 0.00143 0.00150 0.00337 0.00344 0.00002 0.00000 0.00006 0.00004 0.00008 0.00010 0.00005 0.00006 -0.00003 0.00005 0.00001 0.00008 -0.00006 0.00008 -0.00004 0.00010 -0.00005 -0.00012 -0.00007 -0.00013 -0.00010 -0.00018 -0.00012 -0.00019 0.00009 -0.00001 -0.00004 -0.00015 -0.00006 -0.00005 0.00007 0.00008 0.00017 0.00006 0.00024 0.00013 0.00004 0.00007 -0.00003 -0.00001 0.00000 -0.00004 0.00006 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00017 -0.00019 -0.00006 -0.00008 0.00005 0.00005 0.00008 0.00009 0.00034 0.00001 -0.00009 0.00006 0.00017 0.00002 0.00001 -0.00025 0.00013 -0.00017 0.00003 -0.00009 0.00015 -0.00009 -0.00007 0.00008 -0.00009 0.00007 -0.00005 0.00006 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00021 -0.00026 0.00013 0.00023 -0.00017 -0.00002 -0.00012 0.00014 0.00018 -0.00018 -0.00001 -0.00011 0.00015 -0.00004 -0.00021 0.00000 0.00021 0.00011 0.00008 -0.00020 -0.00007 -0.00006 0.00013 -0.00013 0.00009 0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00017 0.00017 0.00009 -0.00004 -0.00006 0.00010 -0.00014 0.00004 -0.00001 -0.00009 0.00011 -0.00001 0.00001 0.00000 -0.00025 -0.00037 -0.00060 -0.00072 -0.00001 0.00004 0.00029 0.00034 0.00235 0.00266 0.00210 0.00240 0.00001 0.00001 0.00025 0.00025 0.00022 0.00034 -0.00001 0.00012 -0.00003 -0.00012 0.00021 0.00012 -0.00022 -0.00015 -0.00022 -0.00016 0.00008 0.00011 0.00009 0.00012 -0.00003 -0.00032 -0.00015 -0.00044 0.00025 0.00019 0.00018 0.00013 0.00012 0.00004 0.00019 0.00011 0.00017 0.00015 0.00046 0.00045 -0.00020 -0.00032 -0.00010 -0.00023 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00011 0.00007 -0.00003 -0.00015 -0.00003 -0.00013 -0.00001 -0.00005 0.00004 -0.00007 0.00002 0.00029 -0.00025 0.00000 0.00011 -0.00003 0.00014 0.00014 -0.00022 0.00016 -0.00006 0.00007 -0.00005 0.00015 -0.00002 0.00003 0.00011 0.00001 0.00004 0.00002 0.00007 0.00003 0.00002 0.00000 0.00003 0.00002 0.00008 0.00001 0.00000 0.00022 0.00057 -0.00088 -0.00021 -0.00022 -0.00045 -0.00012 0.00000 0.00012 0.00017 -0.00005 -0.00012 -0.00007 0.00014 -0.00006 -0.00009 0.00006 0.00003 0.00011 -0.00003 -0.00010 -0.00005 0.00019 -0.00014 -0.00013 0.00011 0.00002 0.00012 -0.00006 -0.00006 0.00004 -0.00016 0.00012 0.00001 0.00001 -0.00003 0.00012 -0.00007 -0.00005 0.00000 -0.00010 0.00009 -0.00009 0.00006 0.00003 -0.00042 -0.00055 -0.00122 -0.00136 0.00001 0.00016 0.00069 0.00085 0.00378 0.00416 0.00547 0.00585 0.00003 0.00001 0.00030 0.00029 0.00030 0.00044 0.00004 0.00018 -0.00006 -0.00007 0.00021 0.00020 -0.00028 -0.00007 -0.00026 -0.00006 0.00003 0.00000 0.00002 -0.00001 -0.00013 -0.00049 -0.00027 -0.00063 0.00034 0.00018 0.00014 -0.00002 0.00006 -0.00001 0.00026 0.00019 0.00033 0.00020 0.00071 0.00058 -0.00015 -0.00025 -0.00013 -0.00024 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00013 0.00004 -0.00006 -0.00032 -0.00022 -0.00019 -0.00009 -0.00001 0.00010 0.00001 0.00011 2.40273 2.65525 2.65043 1.93741 2.67384 1.92931 1.92533 2.78618 2.69391 2.69111 2.70882 2.69391 2.70587 2.80706 2.68075 2.66772 2.65450 2.06602 2.65532 2.06758 2.65317 2.06905 2.67676 2.07225 2.06911 2.68422 2.07076 2.06930 2.19597 2.06549 2.01303 2.07649 2.04809 2.00352 2.06051 2.15963 2.06299 2.08920 2.13979 2.05416 2.09418 2.07053 2.11847 2.12060 2.10879 2.05352 2.07900 2.13346 2.07009 2.10171 2.17795 2.00344 2.10539 2.09675 2.08102 2.11408 2.09403 2.07507 2.10197 2.05260 2.12860 2.10071 2.08491 2.09731 2.10518 2.09320 2.08441 2.10424 2.08737 2.09157 2.08312 2.10203 2.09803 -0.04495 3.09923 2.94826 -0.19075 3.11299 -0.01542 0.11586 -3.01254 -0.80543 2.37477 2.93495 -0.16804 -0.02609 3.10556 3.10428 -0.04726 0.06467 -3.07957 -3.06633 0.07261 -3.13559 -0.00195 -0.00523 3.12841 -0.03467 3.13279 3.11639 0.00066 -3.13053 0.00598 0.00131 3.13781 -0.05322 3.05118 3.09099 -0.08779 -3.07306 0.05468 0.04345 -3.11199 -0.00274 3.13403 -3.11943 0.01733 3.13861 -0.02710 0.03543 -3.13028 -0.04594 3.12607 3.10353 -0.00764 -0.00124 3.13957 -3.13780 0.00301 0.00280 -3.13995 -3.13375 0.00668 0.03042 -3.14144 -3.08688 0.02445 -0.00083 -3.14127 3.14154 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000038 0.009978 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.756897e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 9 6 9 17 8 25 26 5 6 10 7 11 8 9 12 13 14 18 15 19 16 20 14 21 22 16 23 24 1.2713 1.4052 1.4026 1.0252 1.415 1.0209 1.0188 1.4745 1.4255 1.4241 1.4334 1.4256 1.4318 1.4854 1.4186 1.4116 1.4047 1.0933 1.4051 1.0941 1.404 1.0949 1.4165 1.0966 1.0949 1.4204 1.0958 1.095 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 6 9 8 8 25 5 5 6 4 4 7 2 2 4 5 5 9 3 3 6 1 1 2 4 4 14 5 5 15 7 7 16 8 8 14 10 10 13 11 11 16 12 12 15 2 2 2 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 14 14 14 15 15 15 16 16 16 9 17 17 25 26 26 6 10 10 7 11 11 4 8 8 9 12 12 6 13 13 2 7 7 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 125.8068 118.3116 115.3884 118.986 117.3595 114.8194 118.0651 123.7378 118.194 119.6926 122.6035 117.7015 119.9921 118.6246 121.3831 121.5064 120.8215 117.6565 119.1119 122.2399 118.613 120.4223 124.7764 114.7967 120.6369 120.1288 119.2327 121.1214 119.9822 118.8958 120.4319 117.6148 121.9527 120.3615 119.4557 120.1685 120.6107 119.936 119.4305 120.564 119.6033 119.8327 119.3594 120.4342 120.2064 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 17 17 6 6 17 17 25 25 26 26 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 4 4 5 5 12 12 5 5 9 9 3 3 6 6 4 4 18 18 5 5 19 19 7 7 20 20 8 8 21 21 11 11 23 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 6 6 9 9 9 9 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 4 8 4 8 1 7 1 7 6 13 6 13 7 11 7 11 2 8 2 8 14 18 14 18 9 12 9 12 15 19 15 19 3 13 3 13 1 2 1 2 16 20 16 20 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 -2.5516 177.6043 168.9928 -10.8513 178.3603 -0.8928 6.5987 -172.6543 -46.3643 135.8258 167.8466 -9.9633 -1.4963 177.9346 177.845 -2.7241 3.6886 -176.4717 -175.6899 4.1498 -179.6526 -0.1074 -0.3121 179.2332 -1.9704 179.4998 178.571 0.0413 -179.3678 0.3427 0.0739 179.7844 -3.0419 174.848 177.1163 -4.9939 -176.0931 3.1226 2.4814 -178.3028 -0.1606 179.5669 -178.7454 0.982 179.8099 -1.5647 1.9895 -179.385 -2.6236 179.125 177.8271 -0.4243 -0.072 179.8844 -179.7855 0.1709 0.1623 -179.8983 -179.5531 0.3863 1.7614 -179.9785 -176.8542 1.4059 -0.0475 -179.987 179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254502 0.000000 4.902349 2.850136 0.000000 4.113879 2.444777 3.769635 0.000000 3.656592 2.837963 4.963497 1.466097 0.000000 3.564836 1.411712 2.477123 1.413412 2.486936 0.000000 2.409104 2.460217 5.144995 2.485404 1.409795 2.856957 0.000000 4.722627 2.469214 1.435552 2.464865 3.803406 1.435041 4.291307 0.000000 1.219537 1.419249 4.266962 2.898445 2.514366 2.493415 1.475770 3.792933 0.000000 5.524733 3.727304 4.246688 1.413421 2.514195 2.434568 3.785610 2.811665 4.310969 0.000000 4.830474 4.250452 6.247904 2.518363 1.412818 3.790279 2.424529 4.981576 3.791757 2.956901 0.000000 2.876802 3.741336 6.514213 3.784333 2.449445 4.266001 1.409367 5.699971 2.474917 4.962723 2.800484 0.000000 5.970865 3.732690 2.465376 2.823135 4.289025 2.442317 5.125835 1.394121 4.935179 2.420973 5.185753 6.509199 0.000000 6.302914 4.220870 3.750813 2.435156 3.783325 2.809866 4.920488 2.429532 5.141085 1.384789 4.341457 6.197597 1.405356 0.000000 5.067911 5.082456 7.396317 3.787414 2.434224 4.920728 2.791047 6.216403 4.266202 4.346159 1.389521 2.416132 6.537000 5.730584 0.000000 4.263789 4.884285 7.517055 4.290177 2.824361 5.119154 2.424299 6.525148 3.756617 5.188491 2.428270 1.388676 7.112292 6.536805 1.406017 0.000000 2.455357 1.025647 2.484734 3.361643 3.858806 2.107918 3.384157 2.658534 2.097970 4.534173 5.270903 4.561498 4.037432 4.798629 6.076386 5.787730 0.000000 6.167043 4.605464 5.338206 2.165491 2.729107 3.421109 4.129000 3.903114 4.951762 1.091520 2.606039 5.088588 3.410035 2.148868 3.939703 5.015759 5.485540 0.000000 5.787145 4.895652 6.486932 2.743856 2.169064 4.146267 3.414862 5.115771 4.677952 2.617740 1.090504 3.890955 5.020825 3.943400 2.151389 3.414744 5.901916 1.905122 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.96724 0.84183 1.28622 1.09510 1.03675 0.41118 0.22775 0.37051 1.15918 0.83105 0.82436 0.76851 0.97970 0.98457 1.14719 0.14078 0.15868 0.47050 1.15927 0.83108 0.83201 0.80348 0.97156 0.99768 1.12667 0.21295 0.26253 0.45800 1.17424 0.81379 0.74875 0.43507 0.91149 0.92175 0.81148 -0.16414 -0.19254 0.22703 1.17432 0.81371 0.75437 0.43860 0.92072 0.93367 0.76569 -0.13754 -0.17481 0.20989 1.17429 0.81384 0.75455 0.36544 0.91606 0.85511 0.82704 -0.05807 0.03851 0.19855 1.17427 0.81378 0.74972 0.47260 0.93116 0.90668 0.80430 -0.06120 -0.12721 0.23356 1.17434 0.81398 0.75790 0.34392 0.89519 0.86681 0.82085 -0.05305 -0.07081 0.21977 1.17445 0.81386 0.79066 0.19552 0.84816 0.91856 0.75972 0.21359 0.11622 0.16599 1.17430 0.81401 0.74697 0.54586 0.93394 0.92817 0.78261 0.09536 0.13785 0.24792 1.17432 0.81398 0.75072 0.53712 0.93257 0.93709 0.76800 0.05137 0.15660 0.24001 1.17437 0.81397 0.75457 0.56333 0.92448 0.96237 0.73546 0.07653 0.13672 0.21612 1.17431 0.81407 0.74725 0.55007 0.93412 0.91294 0.79674 0.14893 0.05941 0.26089 1.17435 0.81410 0.75038 0.52369 0.92879 0.93238 0.77141 0.02612 0.09939 0.24503 1.17439 0.81406 0.75622 0.52703 0.93418 0.93957 0.74356 0.04046 0.08238 0.23678 1.17437 0.81412 0.75452 0.52603 0.94910 0.91963 0.75829 0.15256 -0.05053 0.24108 0.48487 0.17768 0.52046 0.26271 0.52045 0.25545 0.51040 0.21512 0.51819 0.25688 0.51883 0.25198 0.51826 0.24884 0.51841 0.24342 0.50398 0.20552 0.50364 0.20390 -2.9145 -2.6663 1.2862 4.1542 -69.2675 -92.8105 -97.5097 -11.6406 -3.3373 3.4482 17.2618 -6.2813 -10.9805 -11.6406 -3.3373 3.4482 -34.4679 -57.7995 8.3287 -26.5932 2.8325 16.9003 1.7905 6.9432 11.8571 -10.1486 -2459.3143 -1453.3407 -109.0333 -65.0319 -42.5172 -76.7305 38.8304 -13.3962 17.8029 -681.2225 -590.6536 -267.9802 40.8784 -20.5870 7.4999 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321467 0.000000 4.875631 2.794173 0.000000 4.209266 2.451382 3.769365 0.000000 3.726926 2.824044 4.937157 1.474498 0.000000 3.636792 1.405230 2.454271 1.425471 2.486734 0.000000 2.444805 2.433363 5.086186 2.514497 1.433409 2.855394 0.000000 4.756751 2.439779 1.414951 2.491538 3.816925 1.431804 4.284993 0.000000 1.271320 1.402551 4.187767 2.940441 2.546894 2.499599 1.485443 3.769375 0.000000 5.627737 3.734612 4.260021 1.424105 2.556304 2.445045 3.841046 2.845528 4.361453 0.000000 4.889609 4.248494 6.253374 2.543945 1.425581 3.811942 2.446793 5.030288 3.826710 3.034147 0.000000 2.877302 3.723267 6.456453 3.821149 2.480062 4.273526 1.418576 5.702053 2.484977 5.034162 2.823284 0.000000 6.032231 3.719688 2.475052 2.852243 4.325350 2.445123 5.151697 1.411635 4.941315 2.450698 5.265884 6.548910 0.000000 6.389889 4.217088 3.762976 2.457655 3.831840 2.813821 4.970312 2.453669 5.173802 1.404694 4.437597 6.266382 1.416480 0.000000 5.110047 5.085309 7.396666 3.828686 2.465221 4.950715 2.818948 6.267714 4.303281 4.438751 1.405129 2.438057 6.626158 5.841534 0.000000 4.280408 4.882802 7.492098 4.338326 2.864215 5.145482 2.449718 6.558802 3.785404 5.281559 2.453906 1.403981 7.186094 6.638018 1.420389 0.000000 2.494366 1.025173 2.415246 3.362613 3.841910 2.095736 3.351151 2.609386 2.061820 4.529661 5.265662 4.533873 4.002413 4.775375 6.074058 5.778095 0.000000 6.299513 4.630632 5.353010 2.187764 2.805861 3.442578 4.224976 3.938472 5.035555 1.093271 2.729441 5.208585 3.434492 2.160638 4.082405 5.160271 5.496740 0.000000 5.863724 4.914355 6.535717 2.782452 2.188181 4.191401 3.446254 5.202054 4.726661 2.716845 1.094075 3.917124 5.139299 4.074610 2.158032 3.436722 5.918730 2.050721 0.000000 2.506892 4.025418 6.814010 4.670526 3.452998 4.864861 2.156617 6.257152 2.638381 5.970472 3.917507 1.094882 7.252495 7.126839 3.446298 2.190194 4.654282 6.235724 5.011510 0.000000 6.925264 4.605891 2.716656 3.948493 5.421403 3.441389 6.217617 2.172000 5.903445 3.441901 6.340900 7.622853 1.096567 2.184043 7.710603 8.281332 4.714228 4.334463 6.154610 8.294268 0.000000 7.473412 5.311377 4.645851 3.448475 4.721758 3.908628 5.953684 3.440101 6.248081 2.169571 5.101060 7.194106 2.174717 1.094913 6.495905 7.432113 5.850510 2.485013 4.533168 8.102967 2.505672 0.000000 6.183619 6.155732 8.377836 4.708759 3.452893 5.927999 3.914734 7.189093 5.398995 5.088320 2.167111 3.430784 7.410393 6.483995 1.095791 2.183307 7.152115 4.524364 2.475124 4.357726 8.472779 7.005109 0.000000 4.940569 5.855081 8.523489 5.433346 3.959222 6.212061 3.444486 7.632287 4.658637 6.354427 3.444276 2.174345 8.280646 7.721078 2.186697 1.095027 6.700428 6.172598 4.335569 2.538149 9.375663 8.493255 2.516440 0.000000 4.497550 2.697693 1.020876 4.129899 5.110928 2.759190 5.038393 2.108142 3.983651 4.822937 6.473005 6.331650 3.292812 4.497003 7.509283 7.456562 2.162008 5.898930 6.870757 6.568326 3.575868 5.422971 8.527026 8.441447 0.000000 5.847924 3.796075 1.018769 4.570918 5.833939 3.354333 6.070300 2.089242 5.190881 4.830330 7.101048 7.451585 2.658158 4.062888 8.298450 8.459649 3.361435 5.906618 7.287552 7.820844 2.474122 4.774556 9.250431 9.502261 1.718491 0.000000 0.9572900 0.4407892 0.3024008 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6284 LenP2D= 21636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.983320602392 -684.911318525817 0.072002076574 -685.154628075121 -0.243309549304 -685.207294556160 -0.052666481039 -685.256068232960 -0.048773676800 -685.259568400474 -0.003500167514 -685.260104345507 -0.000535945032 -685.260174688860 -0.000070343353 -685.260182908780 -0.000008219920 -685.260160565429 0.000022343351 -685.260160227389 0.000000338041 -685.260160892150 -0.000000664762 -685.260160937728 -0.000000045578 -685.260160957908 -0.000000020180 -685.260160959755 -0.000000001847 -685.260160959813 -0.000000000058 -685.260160959855 -0.000000000043 -685.260160959847 0.000000000008 -685.260160960 18 6.824570781010e+02 -3.607976024573e+03 1.234108311662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14664906e+00 -1.04898936e+00 5.06042198e-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 8 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 0.037502536 0.064227091 -0.004115186 -0.003168069 -0.021864672 0.001105550 0.007903751 -0.007882686 0.006047232 0.005099413 -0.003474961 0.000705121 -0.010200572 -0.003831200 -0.000547430 -0.006592887 0.010011612 0.000587942 0.000313280 0.007894779 -0.000101419 0.002547226 0.015434285 -0.004953428 -0.039843384 -0.039817024 0.003213975 0.009239669 -0.005907365 0.000431529 -0.004999318 -0.006166910 -0.000143790 0.002149228 0.012166566 -0.000260982 -0.004469414 -0.004380225 -0.001006106 -0.008663075 -0.008070908 -0.001067919 0.006383888 -0.009437280 0.000388666 0.010256810 -0.000159963 0.000234835 0.002596577 -0.000180110 -0.000357044 -0.001827495 -0.001536857 0.000006441 0.001527732 -0.002192690 0.000279265 -0.001482554 0.000727027 -0.000147251 -0.005313608 0.001577431 0.000649275 -0.001516194 -0.003589862 0.000167664 0.001523115 -0.003140195 0.000156314 0.004383051 0.000438091 0.000103017 0.005115260 0.010584657 0.004413691 -0.008464967 -0.001428633 -0.005789965 0.064227091 0.011947512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.269802776285 -685.269840252903 -0.000037476618 -685.269831788755 0.000008464148 -685.269841360510 -0.000009571756 -685.269848141883 -0.000006781373 -685.269848398139 -0.000000256255 -685.269848287888 0.000000110251 -685.269848473965 -0.000000186077 -685.269848484725 -0.000000010760 -685.269848484842 -0.000000000117 -685.269848484949 -0.000000000107 -685.269848484971 -0.000000000022 -685.269848485 12 6.818645824632e+02 -3.594081579039e+03 1.227538356897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729489 -14.045332 -14.020392 -10.001966 -9.960103 -9.959455 -9.933066 -9.926637 -9.922341 -9.917400 -9.914315 -9.912753 -9.912555 -9.910345 -9.910144 -9.907122 -0.946678 -0.879669 -0.841457 -0.792887 -0.768803 -0.713242 -0.695563 -0.677594 -0.661832 -0.601038 -0.584764 -0.569747 -0.538261 -0.512742 -0.506217 -0.491455 -0.464260 -0.456023 -0.430120 -0.413553 -0.410535 -0.396117 -0.394080 -0.389603 -0.384103 -0.353146 -0.344796 -0.336873 -0.334877 -0.331863 -0.311945 -0.302554 -0.284320 -0.273776 -0.246087 -0.231938 -0.204841 -0.198983 -0.181563 -0.075650 -0.067856 -0.034569 -0.007198 0.022145 0.033471 0.078244 0.085703 0.094739 0.101068 0.110453 0.127400 0.130371 0.136278 0.146546 0.149061 0.163708 0.171464 0.189362 0.193913 0.198754 0.207479 0.211082 0.226627 0.239641 0.244455 0.249830 0.255733 0.265904 0.276623 0.280209 0.287377 0.291412 0.311043 0.313661 0.323043 0.330602 0.337610 0.339725 0.363141 0.366200 0.367142 0.370352 0.373900 0.376903 0.385670 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1.525136 1.373284 1.525370 1.266350 1.560202 1.356071 1.419904 1.325980 1.448201 1.189769 1.471714 1.455775 1.262185 2.150951 1.185567 1.358491 1.476194 1.127139 1.559837 1.549519 1.274486 1.412595 1.316383 1.324079 2.378724 1.436928 1.655005 1.620340 1.470277 1.540580 1.573153 1.925753 1.383786 1.410723 1.580920 1.337862 1.362505 1.313177 1.309925 1.189146 1.298870 1.450211 1.973296 1.558735 1.571758 1.440957 1.527763 1.487856 1.757934 1.231501 1.795442 1.325493 1.233367 1.240344 1.247687 1.499020 1.559358 1.368895 1.595203 1.430341 1.902783 1.359370 1.900568 1.701720 1.590370 1.442141 2.013288 1.501427 1.666953 1.495849 1.832811 2.051885 2.089505 2.168248 1.662604 2.020044 1.945837 1.795976 2.128792 1.947441 2.052955 1.796971 1.822660 2.095512 2.361271 2.085899 2.607471 1.691438 1.734041 2.287293 2.095523 2.191770 2.716210 2.309654 2.626783 2.328069 2.887775 2.221222 2.522534 2.327901 2.892904 2.646700 2.533524 2.392786 2.603447 2.326673 2.474715 2.899454 2.234586 2.770322 2.902215 3.005085 3.020420 3.002039 2.830790 2.928548 2.885216 2.948936 2.806665 2.760614 2.700660 2.909208 2.705649 2.672083 2.705906 2.804608 2.940645 2.878713 3.048049 2.735755 2.861211 3.289347 3.325354 3.373888 3.276283 5.211934 57.413024 57.406222 57.408522 57.405342 57.406551 57.404983 57.403370 57.401015 57.401246 57.399707 57.397618 57.385643 57.379114 80.071624 80.072107 105.842804 6.818645824632D+02 PT1409.500S 2018-02-28T19:32:57.000+01:00 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 O 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 -0.228253 -0.464517 -0.655232 0.313081 0.301377 0.114685 0.102345 0.231090 0.003269 -0.406987 -0.361783 -0.357921 -0.398724 -0.265633 -0.248644 -0.239170 0.337447 0.216830 0.224103 0.274486 0.224929 0.229193 0.232899 0.238169 0.290499 0.292463 0.00000 -9.95945 -9.93307 -9.92664 -9.92234 -9.91740 -9.91431 -9.91275 -9.91256 -9.91035 -9.91014 -9.90712 -0.94668 -0.87967 -0.84146 -0.79289 -0.76880 -0.71324 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72949 -14.04533 -14.02039 -10.00197 -9.96010 -9.95945 -9.93307 -9.92664 -9.92234 -9.91740 -9.91431 -9.91275 -9.91256 -9.91035 -9.91014 -9.90712 -0.94668 -0.87967 -0.84146 -0.79289 -0.76880 -0.71324 -0.69556 -0.67759 -0.66183 -0.60104 -0.58476 -0.56975 -0.53826 -0.51274 -0.50622 -0.49145 -0.46426 -0.45602 -0.43012 -0.41355 -0.41054 -0.39612 -0.39408 -0.38960 -0.38410 -0.35315 -0.34480 -0.33687 -0.33488 -0.33186 -0.31195 -0.30255 -0.28432 -0.27378 -0.24609 -0.23194 -0.20484 -0.19898 -0.18156 -0.07565 -0.06786 -0.03457 -0.00720 0.02215 0.03347 0.07824 0.08570 0.09474 0.10107 0.11045 0.12740 0.13037 0.13628 0.14655 0.14906 0.16371 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85919 0.97093 0.86347 1.26744 1.06777 1.04197 0.42116 0.25313 0.38808 1.15915 0.83106 0.82462 0.75972 0.98659 0.99224 1.14257 0.13592 0.14465 0.46328 1.15910 0.83133 0.81482 0.77324 0.98787 0.99059 1.15656 0.25453 0.25372 0.48086 1.17428 0.81381 0.74804 0.45486 0.90597 0.91507 0.80631 -0.17748 -0.18456 0.22574 1.17436 0.81374 0.75210 0.46847 0.91250 0.92338 0.76384 -0.14187 -0.17408 0.21301 1.17428 0.81385 0.75387 0.37108 0.91324 0.85122 0.83543 -0.04936 0.03603 0.20468 1.17431 0.81380 0.74848 0.49701 0.92592 0.89758 0.79605 -0.06391 -0.13699 0.23800 1.17435 0.81401 0.75810 0.33668 0.89989 0.86171 0.81852 -0.08007 -0.08461 0.20884 1.17449 0.81392 0.78707 0.23009 0.84460 0.90391 0.75221 0.23289 0.10447 0.17747 1.17432 0.81405 0.74582 0.56020 0.92223 0.92420 0.78285 0.09593 0.13893 0.25359 1.17435 0.81401 0.75024 0.55182 0.92319 0.93282 0.76451 0.05217 0.15921 0.24465 1.17439 0.81398 0.75500 0.57330 0.91767 0.96071 0.73052 0.07289 0.13476 0.21759 1.17434 0.81411 0.74635 0.56026 0.92792 0.90189 0.79745 0.14468 0.06872 0.26420 1.17439 0.81412 0.75117 0.53176 0.91997 0.92681 0.76574 0.02164 0.09470 0.24883 1.17443 0.81409 0.75641 0.53521 0.92607 0.93311 0.74054 0.04087 0.07632 0.24128 1.17440 0.81414 0.75428 0.53871 0.94355 0.91158 0.75323 0.14783 -0.04175 0.24470 0.48673 0.18066 0.51839 0.26070 0.51827 0.25745 0.50934 0.21345 0.51458 0.26271 0.51597 0.25892 0.51580 0.25501 0.51535 0.25045 0.49555 0.20287 0.49538 0.19578 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 O 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 -0.265657 -0.439799 -0.702610 0.317963 0.294539 0.095674 0.109747 0.292592 -0.021128 -0.412124 -0.366969 -0.350810 -0.399914 -0.249140 -0.238326 -0.240674 0.332615 0.220911 0.224279 0.277206 0.222714 0.225111 0.229183 0.234205 0.301575 0.308838 0.00000 -1.33130442e+00 -9.62095840e-01 3.77970473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3838 -2.4454 0.9607 4.2841 -68.7601 -92.3226 -98.0823 -13.8593 -1.4672 2.9566 17.6282 -5.9343 -11.6940 -13.8593 -1.4672 2.9566 -35.1286 -56.3890 6.7747 -33.5258 9.5076 9.9017 1.8194 8.0279 11.0650 -6.5567 -2484.1659 -1476.7572 -111.2587 -98.6995 -10.8878 -106.1628 39.0088 -9.1721 14.5879 -668.0810 -600.8452 -273.6226 26.7045 -11.8556 2.5233 0 -685.2698485 9.495E-9 7.63E-5 13.1061675,-4.4119868,-8.6941806,-10.3040589,-1.0908409,2.1981755 C01 [X(C13H10N2O1)] -1.3313044 -0.9620958 0.3779705 @ 0.000123579 0.000327681 -0.000021846 0.000030033 -0.000217893 0.000041429 0.000034630 -0.000000357 -0.000116043 0.000083727 -0.000121420 -0.000010649 -0.000127320 -0.000019324 0.000001904 0.000091998 0.000184087 0.000010306 0.000047591 0.000039555 0.000006853 -0.000063339 -0.000027203 0.000056942 -0.000217452 -0.000303943 0.000020396 0.000032184 0.000026622 -0.000007757 -0.000001502 0.000069491 -0.000010186 0.000011407 -0.000032622 0.000004920 -0.000003468 -0.000028747 -0.000043785 0.000007385 0.000036534 0.000011763 0.000006001 -0.000010825 -0.000001213 0.000019447 0.000013723 0.000004595 0.000018591 0.000072321 -0.000041519 0.000001902 -0.000018977 0.000003613 -0.000010862 -0.000022349 -0.000000913 -0.000021861 0.000019833 0.000002845 -0.000006610 -0.000003572 -0.000008095 0.000003009 -0.000008341 -0.000005680 -0.000010407 -0.000009092 -0.000000802 -0.000001463 0.000000726 -0.000003210 0.000012692 0.000034508 0.000043526 -0.000059891 -0.000000414 0.000062606 200.1518999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269082 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28260.inp" -scrdir="/scratch/" chk=000269082-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 000269082 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000319 0.000076 0.018599 0.002751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.028915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.4088122298 180 424 180 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 26 26 26 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321467 0.000000 4.875631 2.794173 0.000000 4.209266 2.451381 3.769364 0.000000 3.726926 2.824044 4.937157 1.474498 0.000000 3.636793 1.405230 2.454271 1.425471 2.486734 0.000000 2.444805 2.433362 5.086185 2.514496 1.433409 2.855394 0.000000 4.756752 2.439779 1.414950 2.491538 3.816925 1.431804 4.284992 0.000000 1.271320 1.402551 4.187767 2.940440 2.546893 2.499599 1.485443 3.769375 0.000000 5.627737 3.734612 4.260021 1.424106 2.556304 2.445045 3.841046 2.845529 4.361453 0.000000 4.889609 4.248494 6.253373 2.543945 1.425582 3.811942 2.446794 5.030289 3.826710 3.034147 0.000000 2.877302 3.723266 6.456452 3.821148 2.480061 4.273526 1.418576 5.702053 2.484977 5.034161 2.823284 0.000000 6.032231 3.719688 2.475052 2.852243 4.325350 2.445123 5.151697 1.411635 4.941315 2.450698 5.265884 6.548910 0.000000 6.389889 4.217088 3.762975 2.457654 3.831840 2.813820 4.970312 2.453669 5.173802 1.404694 4.437597 6.266381 1.416480 0.000000 5.110047 5.085309 7.396666 3.828686 2.465221 4.950716 2.818948 6.267715 4.303281 4.438752 1.405129 2.438056 6.626158 5.841534 0.000000 4.280407 4.882801 7.492098 4.338326 2.864216 5.145482 2.449719 6.558803 3.785404 5.281559 2.453906 1.403980 7.186094 6.638018 1.420389 0.000000 2.494366 1.025174 2.415246 3.362613 3.841910 2.095737 3.351151 2.609386 2.061820 4.529661 5.265662 4.533873 4.002413 4.775376 6.074059 5.778095 0.000000 6.299513 4.630632 5.353010 2.187764 2.805861 3.442578 4.224976 3.938473 5.035555 1.093271 2.729440 5.208584 3.434493 2.160639 4.082405 5.160271 5.496740 0.000000 5.863724 4.914355 6.535717 2.782453 2.188182 4.191402 3.446254 5.202055 4.726661 2.716845 1.094074 3.917123 5.139299 4.074610 2.158032 3.436722 5.918730 2.050721 0.000000 2.506891 4.025418 6.814009 4.670526 3.452998 4.864862 2.156617 6.257152 2.638381 5.970472 3.917508 1.094883 7.252495 7.126839 3.446298 2.190194 4.654281 6.235723 5.011510 0.000000 6.925265 4.605891 2.716656 3.948493 5.421403 3.441389 6.217617 2.172000 5.903445 3.441902 6.340900 7.622853 1.096567 2.184043 7.710603 8.281332 4.714229 4.334464 6.154611 8.294269 0.000000 7.473412 5.311376 4.645851 3.448475 4.721758 3.908627 5.953683 3.440101 6.248080 2.169571 5.101060 7.194105 2.174717 1.094913 6.495905 7.432113 5.850510 2.485013 4.533168 8.102966 2.505673 0.000000 6.183619 6.155732 8.377836 4.708759 3.452894 5.928000 3.914735 7.189093 5.398994 5.088321 2.167111 3.430784 7.410393 6.483995 1.095791 2.183307 7.152115 4.524364 2.475123 4.357726 8.472780 7.005109 0.000000 4.940569 5.855082 8.523489 5.433346 3.959222 6.212061 3.444487 7.632287 4.658637 6.354427 3.444277 2.174345 8.280646 7.721079 2.186697 1.095027 6.700429 6.172598 4.335569 2.538150 9.375664 8.493255 2.516439 0.000000 4.497550 2.697693 1.020876 4.129898 5.110927 2.759190 5.038392 2.108142 3.983650 4.822937 6.473005 6.331650 3.292812 4.497003 7.509283 7.456561 2.162008 5.898930 6.870757 6.568326 3.575868 5.422971 8.527026 8.441447 0.000000 5.847924 3.796075 1.018769 4.570918 5.833938 3.354332 6.070299 2.089241 5.190881 4.830331 7.101048 7.451584 2.658158 4.062888 8.298450 8.459649 3.361436 5.906619 7.287552 7.820844 2.474122 4.774555 9.250431 9.502261 1.718491 0.000000 C13H10N2O 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,5,4,7,8,6,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s5;s3s6;s1s2s7;s4;s5;s7;s8;s10s13;s11;s12s15;s2;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9572901 0.4407892 0.3024008 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= 6786 NPrTT= 35346 LenC2= 6284 LenP2D= 21636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.998760976707 -684.869609512219 0.129151464488 -685.151738285287 -0.282128773069 -685.220755079020 -0.069016793733 -685.264223361598 -0.043468282578 -685.268946101765 -0.004722740168 -685.269701388972 -0.000755287207 -685.269766677873 -0.000065288901 -685.269778538660 -0.000011860787 -685.269854003153 -0.000075464493 -685.269853362501 0.000000640652 -685.269854371610 -0.000001009109 -685.269854393415 -0.000000021805 -685.269854462200 -0.000000068785 -685.269854464974 -0.000000002774 -685.269854465043 -0.000000000069 -685.269854465081 -0.000000000038 -685.269854465076 0.000000000005 -685.269854465 18 6.818645836669e+02 -3.594081625594e+03 1.227538375232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 6.90D+02 1.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.22D+02 1.69D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 7.33D-01 7.02D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 3.25D-04 1.93D-03. 61 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 9.17D-08 2.45D-05. 13 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.39D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 2.91D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.298 4.029 185.133 1.323 1.111 62.142 485.426 25.223 442.939 2.773 1.886 93.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1422.300S 2018-02-28T19:39:01.000+01:00 -18.72949 -14.04534 -14.02039 -10.00197 -9.96010 -9.95946 -9.93306 -9.92663 -9.92234 -9.91740 -9.91432 -9.91275 -9.91255 -9.91034 -9.91014 -9.90712 -0.94668 -0.87967 -0.84146 -0.79288 -0.76881 -0.71324 -0.69556 -0.67759 -0.66183 -0.60104 -0.58476 -0.56975 -0.53826 -0.51274 -0.50622 -0.49145 -0.46426 -0.45602 -0.43012 -0.41355 -0.41053 -0.39612 -0.39408 -0.38960 -0.38411 -0.35315 -0.34480 -0.33687 -0.33488 -0.33186 -0.31195 -0.30255 -0.28432 -0.27378 -0.24609 -0.23194 -0.20484 -0.19898 -0.18156 -0.07565 -0.06786 -0.03457 -0.00720 0.02215 0.03347 0.07824 0.08570 0.09474 0.10107 0.11045 0.12740 0.13037 0.13628 0.14655 0.14906 0.16370 0.17146 0.18936 0.19391 0.19875 0.20748 0.21107 0.22662 0.23963 0.24445 0.24981 0.25573 0.26590 0.27662 0.28021 0.28737 0.29139 0.31104 0.31366 0.32304 0.33060 0.33760 0.33972 0.36314 0.36620 0.36714 0.37035 0.37390 0.37691 0.38567 0.38783 0.39364 0.39587 0.41194 0.41507 0.41892 0.42938 0.43817 0.45825 0.46454 0.46691 0.47569 0.50564 0.51195 0.52387 0.52740 0.54874 0.55807 0.56940 0.60033 0.60502 0.61041 0.63035 0.64025 0.65162 0.66023 0.67496 0.69314 0.70041 0.71598 0.75084 0.80094 0.81025 0.83586 0.85121 0.85566 0.87200 0.89925 0.91766 0.93414 0.96333 0.96711 0.98564 0.98883 1.01343 1.01825 1.03603 1.08725 1.09976 1.12062 1.14045 1.15766 1.17239 1.18492 1.20742 1.24158 1.27224 1.36865 1.42315 1.44527 1.47661 1.51127 1.72208 22.23953 22.44936 22.51120 22.56415 22.57940 22.58377 22.62513 22.66066 22.68845 22.69881 22.74192 22.77064 22.79837 31.48339 31.50558 41.57957 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 O 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 -0.265648 -0.439806 -0.702620 0.318058 0.294616 0.095621 0.109836 0.292627 -0.021153 -0.412225 -0.367052 -0.350833 -0.399953 -0.249147 -0.238321 -0.240677 0.332616 0.220920 0.224292 0.277210 0.222722 0.225113 0.229178 0.234208 0.301579 0.308837 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 O N N C C C C C C C C C C C C C -0.265648 -0.107190 -0.092205 0.318058 0.294616 0.095621 0.109836 0.292627 -0.021153 -0.191305 -0.142760 -0.073623 -0.177231 -0.024034 -0.009143 -0.006469 0.00000 -1.30006542e+00 -1.01007447e+00 3.61335133e-01 2.46297602e+02 4.02939778e+00 1.85132999e+02 1.32282368e+00 1.11142270e+00 6.21418189e+01 -7.4227 -0.0004 0.0004 0.0005 4.0137 6.3655 66.8362 95.5807 143.5144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.8353 95.5795 143.5136 189.0083 202.2746 243.0450 270.4286 306.3571 325.1564 347.8930 417.5699 423.1510 453.2985 473.0873 495.7652 530.2667 548.4319 557.6417 592.2552 612.4779 629.7817 657.7684 692.7882 726.2391 749.7070 764.9055 776.7462 793.1321 808.9100 872.0017 875.3063 892.7894 899.7166 953.9621 977.8730 1005.8230 1029.0414 1040.0256 1071.0115 1101.3065 1116.9086 1149.2815 1175.9790 1195.0580 1253.3743 1271.8431 1282.6653 1311.2785 1333.3733 1383.8497 1392.6244 1425.7001 1431.5361 1456.3985 1488.9132 1499.6140 1564.3685 1601.3557 1612.3834 1619.1884 1628.5039 1652.7607 3126.8099 3131.2417 3145.2894 3148.9659 3158.7542 3169.2422 3172.4875 3503.1336 3513.1243 3645.8460 5.1983 4.1331 5.9805 4.0099 3.4610 3.7567 3.2673 1.7209 4.6344 4.0468 6.9395 3.2516 4.3677 3.8018 5.5262 1.3608 3.2438 5.8669 4.2015 5.0608 5.5220 2.6587 5.5046 1.7049 2.3309 1.8543 2.4980 2.0161 3.0443 2.0514 2.3910 1.5420 5.8062 1.3323 1.3774 1.3401 2.4289 1.9042 3.3828 1.7442 2.2638 1.5138 1.0730 1.3183 1.7643 1.8721 2.7533 2.5826 2.6472 3.9478 5.8455 3.1731 2.6964 2.4593 4.1844 3.2624 6.5711 4.8046 8.1870 6.1464 5.0773 1.2194 1.0877 1.0857 1.0899 1.0904 1.0949 1.0997 1.0972 1.0754 1.0469 1.0997 0.0137 0.0222 0.0726 0.0844 0.0834 0.1307 0.1408 0.0952 0.2887 0.2886 0.7129 0.3430 0.5288 0.5013 0.8003 0.2254 0.5748 1.0749 0.8683 1.1185 1.2904 0.6777 1.5566 0.5298 0.7719 0.6392 0.8880 0.7472 1.1737 0.9190 1.0793 0.7242 2.7692 0.7143 0.7760 0.7988 1.5154 1.2135 2.2862 1.2464 1.6639 1.1781 0.8743 1.1093 1.6330 1.7842 2.6689 2.6163 2.7729 4.4543 6.6794 3.8000 3.2557 3.0734 5.4654 4.3227 9.4747 7.2591 12.5404 9.4943 7.9335 1.9626 6.2656 6.2720 6.3525 6.3707 6.4366 6.5078 6.5063 7.7753 7.6126 8.6123 4.4936 0.4537 0.1760 1.2985 3.1718 3.2210 15.7446 15.5243 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