Gaussian 09 GINC-KIMIK2025 CBGUSER 000021780 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.14789999999994 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16643.inp" -scrdir="/scratch/" chk=000021780.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021780 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 11 3 5 6 11 19 15 16 7 9 8 10 8 17 18 20 21 22 23 24 25 12 13 14 15 26 16 27 28 29 1.2446 1.3681 1.3598 1.3598 1.3994 1.0145 1.3519 1.3519 1.3774 1.4783 1.3774 1.4782 1.4168 1.0812 1.0813 1.0951 1.0947 1.0948 1.0949 1.0948 1.095 1.4539 1.3905 1.3904 1.3857 1.0848 1.3855 1.084 1.0849 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 11 15 2 2 7 2 2 8 5 5 8 6 6 7 5 5 5 20 20 21 6 6 6 23 23 24 1 1 3 11 11 13 12 12 15 12 12 16 4 4 13 4 4 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 11 19 19 16 7 9 9 8 10 10 8 17 17 7 18 18 20 21 22 21 22 22 23 24 25 24 25 25 3 12 12 13 14 14 15 26 26 16 27 27 13 28 28 14 29 29 124.5641 124.5673 110.8687 120.8057 114.9716 124.0685 116.3692 107.1934 123.134 129.6726 107.1861 123.1238 129.6901 107.371 125.8769 126.7522 107.3808 125.8723 126.7468 111.0011 110.8209 110.9775 107.7066 107.6394 108.5646 110.9375 110.8103 111.0265 108.5395 107.6752 107.7229 122.7685 120.4999 116.7257 120.1263 120.1363 119.7374 117.9071 122.1057 119.9866 117.9043 123.2538 118.8213 124.0363 115.1698 120.7939 124.0457 115.1458 120.8073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 19 19 16 16 15 15 2 2 9 9 2 2 2 7 7 7 2 2 10 10 2 2 2 8 8 8 5 5 17 17 1 1 3 3 11 11 14 14 11 11 13 13 12 12 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 5 5 5 5 6 6 6 6 11 11 11 11 15 15 16 16 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 19 11 19 7 9 7 9 8 10 8 10 1 12 1 12 13 28 14 29 8 17 8 17 20 21 22 20 21 22 7 18 7 18 23 24 25 23 24 25 6 18 6 18 13 14 13 14 15 26 15 26 16 27 16 27 4 28 4 28 4 29 4 29 87.9615 -87.7031 -92.0452 92.2902 -179.9645 0.0125 0.0414 -179.9816 179.9728 -0.0412 -0.0331 179.9529 1.3075 -177.8044 176.5622 -2.5497 0.0171 -179.9123 -0.0193 -179.621 -0.0327 179.9769 179.9923 0.0019 175.7857 -64.5756 56.1282 -4.2428 115.3959 -123.9003 0.0116 -179.9859 -179.9732 0.0293 -57.1268 63.5114 -176.8197 122.8558 -116.5059 3.1629 0.0131 -179.9894 -179.9966 0.0009 -26.1139 153.8751 153.0194 -26.9915 179.9899 -0.2756 0.0008 179.7354 -179.9919 -1.6603 -0.0028 178.3288 -0.0084 179.9172 -179.7488 0.1768 0.0126 179.5929 -178.395 1.1853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 7503 NPrTT= 38601 LenC2= 6861 LenP2D= 22994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.45D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.01034 0.01337 0.01488 0.01606 0.01681 0.01749 0.01794 0.01978 0.02061 0.02075 0.02164 0.02226 0.02250 0.02267 0.02275 0.02299 0.02307 0.02316 0.03198 0.03599 0.04631 0.07150 0.07161 0.07527 0.07538 0.14239 0.15371 0.15984 0.15994 0.15998 0.16000 0.16000 0.16014 0.16030 0.16042 0.16072 0.16132 0.16246 0.19903 0.22069 0.22496 0.22816 0.22967 0.23745 0.24233 0.24862 0.24996 0.25027 0.25379 0.29748 0.34210 0.34240 0.34257 0.34259 0.34273 0.34367 0.34781 0.35039 0.35367 0.35397 0.35466 0.35587 0.35821 0.35844 0.38385 0.40310 0.43519 0.44575 0.44698 0.45323 0.45726 0.46389 0.47902 0.48616 0.50310 0.51732 0.52349 0.53326 0.54550 0.86660 RFO step: Lambda=-1.19956795D-07. 1 2 0.00117355 0.00000066 0.00000043 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.38245 2.63277 2.67397 2.67339 2.64829 1.93324 2.58654 2.58054 2.63763 2.83492 2.63806 2.83466 2.73206 2.05810 2.05816 2.08293 2.09169 2.09373 2.09340 2.09176 2.08293 2.85492 2.67674 2.68042 2.66681 2.06727 2.67226 2.07053 2.06982 2.07060 2.17424 2.17003 1.93850 2.12808 2.04325 2.10628 2.04120 1.84891 2.12897 2.30508 1.84873 2.13010 2.30420 1.89409 2.18084 2.20820 1.89432 2.18041 2.20841 1.90771 1.94985 1.96908 1.87953 1.87643 1.87773 1.96614 1.95187 1.90828 1.87669 1.87828 1.87915 2.14614 2.13918 1.99783 2.05719 2.16435 2.06117 2.07701 2.08560 2.12052 2.07375 2.12986 2.07867 2.15576 2.01908 2.10834 2.15727 2.02043 2.10545 1.54125 -1.48771 -1.56678 1.68744 -3.13134 -0.01026 -0.01944 3.10164 3.13167 0.00702 0.01969 -3.10496 -0.03618 3.11516 2.98877 -0.14307 -0.00740 3.13174 0.01215 -3.12148 0.01136 -3.14074 -3.10680 0.02429 -3.12976 -1.05139 1.06678 -0.01474 2.06364 -2.10139 -0.01200 3.14003 3.11027 -0.02089 -1.05467 1.06150 3.14104 2.10885 -2.05817 0.02137 0.00041 3.13135 -3.13047 0.00047 -0.41656 2.69083 2.71533 -0.46048 3.13037 -0.00040 0.02092 -3.10984 -3.12387 -0.02837 -0.01656 3.07894 -0.00921 3.13496 3.12133 -0.01769 -0.00014 3.13312 -3.09701 0.03624 -0.00008 0.00002 -0.00004 -0.00002 -0.00009 -0.00002 -0.00006 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -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 0.00003 0.00020 0.00012 0.00010 -0.00007 0.00001 -0.00003 0.00009 0.00002 -0.00004 0.00002 0.00001 -0.00006 0.00002 0.00002 0.00005 0.00001 0.00000 0.00002 0.00002 0.00004 0.00007 0.00002 0.00005 0.00005 0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00003 0.00011 0.00002 -0.00003 -0.00003 -0.00007 0.00012 -0.00005 -0.00007 0.00010 -0.00004 0.00004 -0.00010 0.00005 0.00006 -0.00012 0.00006 -0.00015 0.00003 0.00004 0.00009 0.00008 -0.00008 0.00010 0.00004 -0.00016 -0.00006 0.00002 0.00005 0.00015 0.00006 -0.00021 -0.00006 0.00010 -0.00004 0.00005 -0.00010 0.00006 0.00000 -0.00009 0.00010 -0.00002 0.00009 -0.00008 0.00005 0.00002 -0.00007 0.00021 -0.00079 0.00013 -0.00087 -0.00021 -0.00010 -0.00014 -0.00003 -0.00011 0.00013 -0.00018 0.00006 -0.00100 -0.00116 0.00004 -0.00013 -0.00004 -0.00003 0.00007 -0.00014 0.00039 -0.00009 0.00026 -0.00022 -0.00061 -0.00059 -0.00064 -0.00047 -0.00044 -0.00050 0.00042 0.00031 0.00014 0.00003 0.00020 0.00023 0.00022 0.00052 0.00054 0.00053 -0.00052 -0.00041 -0.00002 0.00009 -0.00029 -0.00026 -0.00013 -0.00010 -0.00004 0.00017 -0.00007 0.00014 0.00006 0.00002 0.00009 0.00005 0.00004 0.00003 -0.00017 -0.00019 -0.00009 0.00012 -0.00005 0.00017 -0.00008 -0.00003 -0.00021 -0.00018 -0.00012 -0.00005 -0.00011 0.00001 0.00002 -0.00006 0.00002 -0.00008 -0.00015 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00010 0.00000 -0.00002 -0.00003 -0.00012 -0.00004 -0.00002 -0.00003 -0.00005 0.00005 0.00001 0.00000 -0.00009 0.00023 -0.00002 0.00002 0.00012 -0.00013 0.00003 0.00015 -0.00017 -0.00003 -0.00007 0.00009 -0.00004 -0.00009 0.00013 0.00002 0.00006 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00003 -0.00005 -0.00012 0.00017 0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00008 0.00010 0.00105 -0.00036 0.00080 -0.00061 -0.00058 -0.00007 -0.00036 0.00016 0.00033 0.00029 0.00011 0.00007 -0.00050 -0.00019 0.00094 0.00125 0.00004 0.00003 0.00003 0.00015 0.00045 0.00012 -0.00014 -0.00047 0.00111 0.00116 0.00116 0.00178 0.00183 0.00183 0.00017 0.00003 0.00023 0.00009 0.00002 0.00009 0.00007 -0.00004 0.00003 0.00001 -0.00040 -0.00026 -0.00006 0.00008 -0.00050 -0.00071 -0.00081 -0.00102 0.00001 -0.00023 0.00021 -0.00003 0.00006 -0.00003 -0.00015 -0.00024 -0.00017 -0.00015 0.00008 0.00010 0.00003 -0.00010 0.00012 -0.00001 -0.00005 0.00017 -0.00009 -0.00009 -0.00019 -0.00004 -0.00014 0.00010 0.00003 -0.00010 0.00003 -0.00007 -0.00021 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00007 0.00005 0.00003 0.00001 -0.00018 0.00000 -0.00001 -0.00002 -0.00010 0.00007 0.00004 0.00011 -0.00007 0.00020 -0.00006 -0.00004 0.00024 -0.00018 -0.00004 0.00025 -0.00021 0.00002 -0.00016 0.00014 0.00003 -0.00021 0.00019 -0.00013 0.00009 -0.00002 0.00008 0.00007 -0.00008 0.00009 0.00007 -0.00016 -0.00002 -0.00001 0.00003 0.00009 -0.00005 -0.00004 -0.00004 0.00009 -0.00005 0.00001 -0.00005 0.00004 0.00003 -0.00011 0.00008 0.00003 0.00008 -0.00012 0.00003 -0.00006 0.00003 0.00126 -0.00115 0.00093 -0.00148 -0.00079 -0.00017 -0.00049 0.00013 0.00022 0.00042 -0.00007 0.00013 -0.00150 -0.00135 0.00098 0.00113 0.00000 0.00000 0.00010 0.00001 0.00084 0.00002 0.00012 -0.00069 0.00050 0.00057 0.00052 0.00131 0.00138 0.00133 0.00059 0.00034 0.00037 0.00012 0.00023 0.00032 0.00029 0.00048 0.00057 0.00055 -0.00092 -0.00067 -0.00008 0.00017 -0.00079 -0.00098 -0.00094 -0.00113 -0.00002 -0.00005 0.00015 0.00012 0.00012 -0.00001 -0.00006 -0.00019 -0.00012 -0.00013 -0.00009 -0.00009 -0.00007 0.00002 0.00007 0.00016 2.38239 2.63294 2.67387 2.67331 2.64810 1.93320 2.58640 2.58064 2.63766 2.83482 2.63809 2.83460 2.73185 2.05811 2.05817 2.08294 2.09167 2.09371 2.09340 2.09174 2.08295 2.85496 2.67667 2.68047 2.66684 2.06728 2.67209 2.07053 2.06980 2.07058 2.17415 2.17010 1.93854 2.12819 2.04318 2.10648 2.04115 1.84887 2.12920 2.30489 1.84869 2.13035 2.30399 1.89411 2.18068 2.20834 1.89435 2.18020 2.20859 1.90758 1.94994 1.96906 1.87961 1.87649 1.87765 1.96623 1.95194 1.90812 1.87667 1.87826 1.87917 2.14623 2.13912 1.99779 2.05714 2.16444 2.06112 2.07702 2.08555 2.12056 2.07377 2.12975 2.07875 2.15579 2.01917 2.10822 2.15730 2.02037 2.10548 1.54251 -1.48886 -1.56585 1.68596 -3.13213 -0.01042 -0.01994 3.10177 3.13190 0.00744 0.01962 -3.10483 -0.03769 3.11381 2.98975 -0.14194 -0.00740 3.13174 0.01225 -3.12147 0.01220 -3.14072 -3.10667 0.02359 -3.12926 -1.05082 1.06729 -0.01343 2.06502 -2.10006 -0.01141 3.14038 3.11063 -0.02077 -1.05444 1.06182 3.14133 2.10934 -2.05759 0.02192 -0.00051 3.13068 -3.13055 0.00064 -0.41735 2.68985 2.71439 -0.46160 3.13035 -0.00045 0.02107 -3.10973 -3.12375 -0.02838 -0.01662 3.07874 -0.00933 3.13483 3.12124 -0.01778 -0.00021 3.13314 -3.09695 0.03640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.004033 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.677514e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 11 3 5 6 11 19 15 16 7 9 8 10 8 17 18 20 21 22 23 24 25 12 13 14 15 26 16 27 28 29 1.2607 1.3932 1.415 1.4147 1.4014 1.023 1.3687 1.3656 1.3958 1.5002 1.396 1.5 1.4457 1.0891 1.0891 1.1022 1.1069 1.108 1.1078 1.1069 1.1022 1.5108 1.4165 1.4184 1.4112 1.094 1.4141 1.0957 1.0953 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 5 2 2 11 15 2 2 7 2 2 8 5 5 8 6 6 7 5 5 5 20 20 21 6 6 6 23 23 24 1 1 3 11 11 13 12 12 15 12 12 16 4 4 13 4 4 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 11 19 19 16 7 9 9 8 10 10 8 17 17 7 18 18 20 21 22 21 22 22 23 24 25 24 25 25 3 12 12 13 14 14 15 26 26 16 27 27 13 28 28 14 29 29 124.5749 124.3338 111.0678 121.9302 117.0694 120.6808 116.9523 105.9348 121.9808 132.0711 105.9246 122.0455 132.0209 108.5236 124.953 126.5203 108.5366 124.928 126.5324 109.3036 111.7181 112.82 107.6889 107.5113 107.5861 112.6516 111.8339 109.3365 107.5264 107.6173 107.6671 122.9646 122.5659 114.4671 117.8682 124.0079 118.0961 119.0039 119.4962 121.4969 118.817 122.032 119.0992 123.5159 115.6849 120.799 123.6026 115.7623 120.6336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 19 19 16 16 15 15 2 2 9 9 2 2 2 7 7 7 2 2 10 10 2 2 2 8 8 8 5 5 17 17 1 1 3 3 11 11 14 14 11 11 13 13 12 12 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 5 5 5 5 6 6 6 6 11 11 11 11 15 15 16 16 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 19 11 19 7 9 7 9 8 10 8 10 1 12 1 12 13 28 14 29 8 17 8 17 20 21 22 20 21 22 7 18 7 18 23 24 25 23 24 25 6 18 6 18 13 14 13 14 15 26 15 26 16 27 16 27 4 28 4 28 4 29 4 88.3071 -85.2394 -89.77 96.6835 -179.4125 -0.5877 -1.1141 177.7108 179.4316 0.4022 1.1282 -177.9012 -2.0732 178.4856 171.2439 -8.1973 -0.4238 179.4356 0.6961 -178.8477 0.6508 -179.9512 -178.0064 1.3916 -179.3223 -60.2401 61.1218 -0.8446 118.2376 -120.4005 -0.6875 179.9107 178.2051 -1.1967 -60.4279 60.8194 179.9682 120.8285 -117.9242 1.2245 0.0235 179.4131 -179.3626 0.027 -23.8669 154.173 155.5768 -26.3833 179.357 -0.0228 1.1989 -178.1809 -178.9846 -1.6256 -0.9489 176.4101 -0.5277 179.6198 178.8392 -1.0133 -0.0081 179.5144 -177.4459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776763 0.000000 2.322217 1.368092 0.000000 4.997081 6.386352 5.036116 0.000000 3.433750 1.359776 2.414842 7.210432 0.000000 3.471825 1.359773 2.414875 7.265249 2.239485 0.000000 4.343398 2.203075 3.526041 8.470968 1.377409 2.251779 0.000000 4.362551 2.202988 3.525990 8.500522 2.251618 1.377432 1.416781 0.000000 3.781119 2.496397 2.946090 6.985544 1.478331 3.650605 2.585076 3.705503 0.000000 3.857728 2.496163 2.945865 7.110419 3.650422 1.478205 3.705583 2.585168 4.974794 0.000000 1.244591 2.406441 1.399404 4.249085 3.280356 3.309500 4.390867 4.404675 3.562064 3.621389 0.000000 2.345082 3.701384 2.429391 2.795235 4.561036 4.604511 5.759398 5.781226 4.580216 4.675725 1.453850 0.000000 2.833311 4.825396 3.663627 2.417575 5.498785 5.767523 6.713315 6.854501 5.287777 5.889491 2.465020 1.390466 0.000000 3.558105 4.196114 2.839927 2.417562 5.187413 4.987594 6.364581 6.262668 5.277674 4.830592 2.465129 1.390450 2.405150 0.000000 4.198771 6.035503 4.774442 1.351898 6.742683 6.969528 7.995840 8.117963 6.449131 6.964206 3.718328 2.378442 1.385655 2.728759 0.000000 4.696147 5.568014 4.204387 1.351873 6.502581 6.368662 7.718473 7.647458 6.441090 6.136387 3.718268 2.378300 2.728640 1.385546 2.297533 0.000000 5.209572 3.248635 4.528071 9.390355 2.193596 3.298897 1.081220 2.238188 2.966393 4.720729 5.341835 6.699092 7.571138 7.350033 8.862861 8.683119 0.000000 5.240249 3.248670 4.528150 9.441477 3.298860 2.193686 2.238249 1.081350 4.720737 2.966641 5.363697 6.735129 7.809583 7.180749 9.072941 8.562216 2.710685 0.000000 3.245620 2.018123 1.014517 4.876744 2.934429 2.962420 4.046018 4.058798 3.298026 3.352709 2.139669 2.661681 3.971324 2.588731 4.867557 3.876593 5.013595 5.033473 0.000000 4.717456 3.390719 4.014728 7.998390 2.131921 4.364143 2.751475 4.091934 1.095096 5.780152 4.624043 5.647103 6.272295 6.358100 7.423715 7.492990 2.709377 4.989226 4.336216 0.000000 3.197536 2.856389 3.014932 6.480277 2.129420 4.067250 3.262890 4.271202 1.094742 5.279499 3.172975 4.114216 4.580325 5.035608 5.774693 6.125979 3.670469 5.292259 3.535045 1.768315 0.000000 4.217222 2.806182 2.910880 6.585406 2.131430 4.042233 3.307334 4.289607 1.094834 5.234634 3.679736 4.436291 5.214053 4.895794 6.220963 5.968689 3.746695 5.321292 2.919065 1.767631 1.777724 0.000000 4.304278 2.811342 2.922480 6.742494 4.044358 2.130877 4.287098 3.301986 5.239247 1.094903 3.755848 4.557501 5.874456 4.396368 6.801004 5.634761 5.317465 3.738011 2.994753 6.104059 5.611360 5.271969 0.000000 3.286927 2.849147 3.000679 6.607537 4.063426 2.129193 4.273368 3.268627 5.273190 1.094761 3.231007 4.212201 5.298700 4.507471 6.371362 5.760322 5.295750 3.680730 3.574114 6.147560 5.355296 5.594416 1.777515 0.000000 4.789100 3.391100 4.015243 8.139054 4.364540 2.132051 4.092344 2.751626 5.780839 1.094998 4.679562 5.745265 6.930148 5.878161 8.002672 7.153321 4.989523 2.709265 4.395111 6.475673 6.149721 6.104827 1.768011 1.768434 0.000000 2.618286 4.984071 4.028648 3.383752 5.486809 5.924344 6.640333 6.874094 5.209854 6.183415 2.717896 2.171073 1.084805 3.402799 2.144621 3.812559 7.415292 7.812371 4.533963 6.105015 4.344133 5.324741 6.348886 5.540626 7.183787 0.000000 3.912229 3.851878 2.596735 3.374277 4.942477 4.492540 6.019159 5.791694 5.226558 4.228847 2.737540 2.182083 3.408939 1.084022 3.810765 2.131425 7.033360 6.658091 2.094320 6.298184 5.204749 4.787660 3.611246 4.094189 5.237058 4.334189 0.000000 4.906524 6.955443 5.745674 2.062101 7.575661 7.905969 8.825673 9.007102 7.182236 7.933718 4.612403 3.374396 2.153218 3.812923 1.084919 3.261286 9.645077 9.960963 5.893173 8.096571 6.408024 6.999633 7.829315 7.286507 8.958305 2.483278 4.893974 0.000000 5.656683 6.218831 4.884087 2.061975 7.192017 6.938647 8.373296 8.236867 7.172868 6.594861 4.612699 3.374541 3.812984 2.153430 3.261299 1.085124 9.349699 9.115049 4.384317 8.214012 6.971363 6.598703 5.940907 6.307195 7.560241 4.896255 2.464020 4.116927 0.000000 1.2773621 0.2866552 0.2648001 -9.95337 -9.95178 -9.95093 -9.93968 -9.93345 -9.91670 -9.91661 -9.89268 -9.89263 -9.87208 -9.87179 -1.00446 -0.96003 -0.89649 -0.84696 -0.77904 -0.72442 -0.71825 -0.70072 -0.66119 -0.62950 -0.60036 -0.58462 -0.57782 -0.55648 -0.53287 -0.51656 -0.46533 -0.44883 -0.44151 -0.41877 -0.41334 -0.40814 -0.39975 -0.39534 -0.38235 -0.37513 -0.37225 -0.36488 -0.36348 -0.34885 -0.34346 -0.32885 -0.32797 -0.30971 -0.28249 -0.26861 -0.25551 -0.23063 -0.21996 -0.21222 -0.16915 -0.10546 -0.06834 -0.01647 0.00817 0.03307 0.05506 0.07436 0.08796 0.09168 0.09634 0.10985 0.13088 0.13660 0.13781 0.14120 0.14657 0.15101 0.15270 0.16738 0.16872 0.17065 0.17246 0.18224 0.18482 0.19316 0.20322 0.21532 0.22733 0.22921 0.23428 0.25032 0.25401 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0.24892 0.17125 0.20634 1.17446 0.81392 0.79577 0.20417 0.91943 0.75439 0.84966 0.09517 0.16694 0.04735 1.17430 0.81386 0.76504 0.37260 0.92286 0.84935 0.87331 -0.09310 0.02293 -0.03426 1.17433 0.81396 0.75604 0.54042 0.92759 0.84221 0.87346 -0.01944 0.19799 0.18513 1.17430 0.81398 0.75203 0.53482 0.94398 0.85071 0.86134 0.07413 0.17419 0.13998 1.17439 0.81413 0.77130 0.47875 0.95361 0.81826 0.83372 0.16686 0.17191 0.16098 1.17438 0.81412 0.76921 0.48202 0.91257 0.82745 0.86618 0.14773 0.18168 0.17726 0.51812 0.23076 0.51808 0.23077 0.49538 0.18027 0.51139 0.23921 0.51231 0.23716 0.51422 0.27242 0.51435 0.27448 0.51219 0.23663 0.51144 0.23930 0.51165 0.20940 0.51972 0.24891 0.52050 0.22418 0.52114 0.22718 -0.2193 -0.6053 2.9617 3.0309 -107.5165 -85.9851 -95.4598 -2.1866 3.5639 -1.9758 -11.1960 10.3354 0.8607 -2.1866 3.5639 -1.9758 73.3961 2.7863 10.7435 3.3878 13.7524 -31.7375 -22.8840 -5.0185 -1.5191 21.0291 -4915.4388 -855.7454 -426.4508 -58.6407 83.8839 6.1743 -6.3153 -3.6230 -16.0159 -804.3739 -821.0251 -204.1964 -31.7117 -1.3771 3.4289 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 0 202.14789999999994 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827289 0.000000 2.340114 1.393200 0.000000 5.121274 6.526020 5.145554 0.000000 3.509402 1.415002 2.486099 7.423956 0.000000 3.551886 1.414698 2.483076 7.399293 2.332978 0.000000 4.428567 2.243853 3.591427 8.672827 1.395775 2.306998 0.000000 4.449659 2.243637 3.590099 8.659815 2.306630 1.396000 1.445744 0.000000 3.814388 2.549768 3.002807 7.211153 1.500174 3.755931 2.646651 3.788376 0.000000 3.902885 2.550183 2.998846 7.158062 3.756333 1.500040 3.788465 2.646216 5.082865 0.000000 1.260736 2.443401 1.401413 4.364710 3.364275 3.371427 4.471586 4.474998 3.625201 3.642616 0.000000 2.433575 3.765519 2.449510 2.855486 4.693660 4.677840 5.885235 5.877488 4.710383 4.678675 1.510757 0.000000 2.897325 4.912999 3.699236 2.449102 5.659571 5.859568 6.874065 6.977248 5.448694 5.894442 2.507860 1.416471 0.000000 3.695545 4.312633 2.939864 2.449863 5.370349 5.102782 6.529990 6.395646 5.466265 4.877783 2.586767 1.418419 2.431198 0.000000 4.293713 6.160853 4.857444 1.368740 6.942112 7.093085 8.191094 8.270960 6.654916 6.996075 3.805563 2.436468 1.411215 2.768907 0.000000 4.846794 5.716221 4.333878 1.365563 6.721560 6.510045 7.919633 7.809385 6.672796 6.200907 3.857381 2.438283 2.767220 1.414100 2.330782 0.000000 5.301622 3.297989 4.602451 9.616614 2.208194 3.357755 1.089102 2.269446 3.033077 4.809721 5.433816 6.844569 7.757952 7.532290 9.085002 8.904417 0.000000 5.335154 3.297694 4.600440 9.594303 3.357484 2.208180 2.269591 1.089133 4.809886 3.031876 5.439179 6.831927 7.930782 7.310308 9.221239 8.717685 2.742212 0.000000 3.246784 2.069976 1.023028 4.920535 3.015953 3.082224 4.139740 4.169786 3.345452 3.474980 2.115097 2.601549 3.932549 2.620394 4.878654 3.947299 5.113245 5.159221 0.000000 4.720721 3.442760 4.077203 8.240259 2.135108 4.462356 2.799832 4.165735 1.102237 5.887923 4.676837 5.780109 6.434029 6.560014 7.637308 7.743648 2.765442 5.068930 4.411030 0.000000 3.189686 2.888610 3.020232 6.661582 2.169009 4.155197 3.351587 4.360904 1.106875 5.348416 3.189555 4.208955 4.709413 5.179566 5.942493 6.310218 3.781475 5.391205 3.510440 1.783679 0.000000 4.312558 2.911751 3.039026 6.870734 2.183426 4.199403 3.375830 4.401064 1.107954 5.409329 3.810794 4.620514 5.423321 5.145956 6.479964 6.263886 3.799944 5.437069 3.029979 1.782528 1.787120 0.000000 4.388912 2.905344 3.025220 6.800749 4.194006 2.181110 4.398503 3.375447 5.402474 1.107781 3.818889 4.575220 5.897471 4.448528 6.848924 5.704375 5.434948 3.801655 3.174873 6.277054 5.728264 5.508003 0.000000 3.307178 2.894877 3.024218 6.608191 4.160863 2.170354 4.363445 3.351158 5.354293 1.106910 3.218454 4.179458 5.254995 4.522269 6.351576 5.785396 5.392991 3.777896 3.649653 6.220750 5.392984 5.742888 1.786327 0.000000 4.818176 3.443191 4.073445 8.181016 4.462735 2.135413 4.165851 2.799583 5.888140 1.102239 4.696791 5.748343 6.926984 5.928641 8.024659 7.217605 5.068680 2.764234 4.536927 6.581726 6.217285 6.281827 1.783599 1.783461 0.000000 2.596901 5.022985 4.009867 3.435163 5.600799 5.968110 6.761300 6.953460 5.326782 6.138043 2.688756 2.174631 1.093954 3.425580 2.191208 3.860845 7.567487 7.890949 4.454887 6.218069 4.438756 5.485804 6.329456 5.443586 7.124932 0.000000 4.055805 3.968914 2.715567 3.419119 5.121420 4.604777 6.173732 5.916119 5.414515 4.286986 2.863034 2.204770 3.442663 1.095675 3.862258 2.169607 7.201130 6.778434 2.179134 6.504177 5.345326 5.041147 3.671125 4.128718 5.302987 4.358082 0.000000 4.984906 7.081470 5.826709 2.091097 7.776105 8.029316 9.025679 9.162165 7.389581 7.960833 4.690870 3.438064 2.184971 3.863652 1.095299 3.304895 9.875019 10.110646 5.905627 8.310975 6.579309 7.257543 7.876024 7.258251 8.970967 2.543645 4.956147 0.000000 5.820384 6.378198 5.032873 2.089503 7.421536 7.087605 8.580538 8.403743 7.420703 6.672934 4.764780 3.439704 3.862355 2.186161 3.306382 1.095715 9.576039 9.273769 4.490675 8.487932 7.168390 6.913082 6.021275 6.349180 7.640546 4.955652 2.505548 4.173340 0.000000 1.2281956 0.2748648 0.2535378 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 38601 LenC2= 6825 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.59D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -703.225873693889 -703.316998170104 -0.091124476216 -703.416117392827 -0.099119222723 -702.756702833503 0.659414559324 -703.540100185199 -0.783397351696 -703.580493837788 -0.040393652589 -703.585996903834 -0.005503066046 -703.586293562696 -0.000296658861 -703.586362230567 -0.000068667871 -703.586369793678 -0.000007563111 -703.586307657785 0.000062135892 -703.586307208224 0.000000449561 -703.586307955719 -0.000000747496 -703.586307979032 -0.000000023312 -703.586308027629 -0.000000048597 -703.586308029306 -0.000000001677 -703.586308029348 -0.000000000041 -703.586308029409 -0.000000000062 -703.586308029 18 7.014254654705e+02 -3.730080435719e+03 1.279225150056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.62599084e-02 -2.38150571e-01 1.16523762e+00 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015528641 0.007204208 -0.023471149 -0.020261306 -0.002970901 0.002910705 -0.011951893 -0.001209762 0.002090487 -0.011165036 -0.001513606 0.004206710 0.015338801 0.040592203 0.006385452 0.017597002 -0.037605973 -0.012796324 0.015141798 0.010544743 0.000412861 0.015988792 -0.008717674 -0.004328398 -0.003612293 0.003807807 0.000917013 -0.003433348 -0.004002516 -0.001150913 0.013518364 0.001178003 0.002529624 0.005790442 -0.003082039 0.010652744 0.001068727 0.008730736 -0.010805552 -0.000721951 -0.006888486 0.008971506 -0.017419326 0.005803435 -0.004044210 -0.015796415 -0.008725109 0.011663183 0.003003215 0.004163297 0.000453254 0.003183320 -0.003689044 -0.001415701 -0.008095659 0.000648544 0.004620707 0.003782522 0.001494158 -0.000097907 -0.006689996 0.004803689 -0.003582506 -0.005896334 0.002729429 0.007048013 -0.005492221 -0.006045420 0.005067257 -0.006466054 -0.003017810 -0.005312122 0.003881354 -0.001104188 -0.000751792 0.005210102 0.001573044 -0.004030219 0.005069563 -0.004275993 0.002235888 -0.004786164 0.004332588 -0.004180944 -0.002314645 -0.004757363 0.005802331 0.040592203 0.009792410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.603096543594 -703.603127892370 -0.000031348776 -703.603127755437 0.000000136933 -703.603127968851 -0.000000213414 -703.603128005921 -0.000000037070 -703.603128010318 -0.000000004397 -703.603128010419 -0.000000000100 -703.603128010445 -0.000000000027 -703.603128010469 -0.000000000024 -703.603128010 9 7.002075783277e+02 -3.688665270073e+03 1.259346290223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 N 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85914 0.97743 0.85943 1.30128 1.01329 1.05601 0.41816 0.35799 0.24110 1.15918 0.83105 0.82562 0.72624 0.86620 1.01661 1.18698 0.09013 0.14109 0.37869 1.15913 0.83117 0.81968 0.73814 0.87408 1.22224 1.00266 0.11423 0.47419 0.18162 1.15983 0.83028 0.89779 0.74489 1.16081 0.85584 0.88605 0.27490 0.11805 0.06988 1.17437 0.81422 0.76097 0.27339 0.87792 0.82529 0.86025 -0.06197 -0.10682 0.19057 1.17438 0.81422 0.76111 0.27614 0.87526 0.84072 0.84696 -0.06430 -0.10861 0.19334 1.17433 0.81426 0.74476 0.53268 0.91134 0.89608 0.82680 0.13782 0.10779 0.26435 1.17433 0.81426 0.74480 0.53268 0.91184 0.89170 0.83058 0.14057 0.09578 0.27305 1.17417 0.81436 0.72180 0.71576 0.93187 0.88339 0.92429 0.23893 0.17784 0.20974 1.17417 0.81436 0.72206 0.71457 0.93228 0.88115 0.92563 0.23878 0.17208 0.21391 1.17454 0.81398 0.79301 0.24232 0.89912 0.74710 0.84180 0.09480 0.16892 0.04602 1.17439 0.81395 0.76029 0.43159 0.90149 0.83446 0.85930 -0.08726 0.03532 -0.03545 1.17439 0.81400 0.75591 0.56467 0.91735 0.82725 0.86775 -0.02274 0.20501 0.18377 1.17437 0.81403 0.75119 0.56045 0.92993 0.83931 0.85011 0.07455 0.17469 0.14725 1.17444 0.81417 0.77043 0.49856 0.94158 0.80831 0.82802 0.16257 0.17098 0.15418 1.17444 0.81416 0.76934 0.49638 0.89831 0.82303 0.85707 0.14323 0.18064 0.17157 0.51407 0.23954 0.51406 0.23945 0.49182 0.18538 0.50835 0.24652 0.50682 0.24187 0.50849 0.27516 0.50850 0.27626 0.50695 0.24316 0.50840 0.24721 0.50771 0.21908 0.51406 0.25700 0.51508 0.23521 0.51532 0.23827 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.216379 -0.221793 -0.417148 0.001695 0.391808 0.390789 -0.410193 -0.409579 -0.792147 -0.788996 0.178377 0.311912 -0.287339 -0.315871 -0.323243 -0.328161 0.246388 0.246490 0.322802 0.245135 0.251316 0.216349 0.215234 0.249892 0.244390 0.273213 0.228931 0.249712 0.246411 0.00000 6.32672452e-03 -2.34234893e-01 1.14480836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0161 -0.5954 2.9098 2.9701 -107.0298 -85.7585 -95.9372 -1.9716 2.9890 -1.2670 -10.7880 10.4833 0.3047 -1.9716 2.9890 -1.2670 81.5075 2.0302 8.3799 5.8603 15.4019 -32.7543 -24.9777 -5.3971 -1.1219 22.9352 -5115.1637 -885.0826 -437.5827 -90.3687 78.3051 -16.9535 -5.4562 -9.3386 -15.6706 -840.8062 -855.9234 -211.9777 -33.4158 -6.5428 -4.1469 0 -703.603128 4.663E-9 3.907E-5 -8.0205838,7.79408,0.2265038,-1.4658037,2.2222223,-0.9419688 C01 [X(C12H13N3O1)] 0.0063267 -0.2342349 1.1448084 @ -0.000037504 -0.000027818 0.000066684 0.000072503 -0.000019996 -0.000025168 -0.000087382 0.000125196 -0.000024091 -0.000003370 0.000044472 -0.000047356 -0.000050077 0.000017626 -0.000061696 -0.000019318 -0.000024987 0.000058713 0.000008794 -0.000114166 0.000076148 -0.000012509 0.000120012 -0.000051735 0.000014607 -0.000002229 -0.000011954 0.000010406 0.000020530 0.000000352 0.000122410 -0.000022071 -0.000017381 -0.000045436 0.000004447 0.000006636 0.000002214 -0.000001981 0.000011088 -0.000081763 -0.000007778 0.000016169 -0.000014045 -0.000041989 0.000053330 0.000094942 -0.000026008 -0.000005973 -0.000011626 0.000012183 0.000003206 -0.000014750 -0.000012184 -0.000012671 0.000014341 -0.000036224 -0.000021674 0.000001467 -0.000001996 -0.000008251 -0.000004708 -0.000005419 0.000011473 0.000008071 -0.000004079 -0.000014521 -0.000000352 0.000000010 -0.000008105 0.000011127 -0.000000122 0.000004784 0.000004880 0.000000169 0.000006687 0.000004425 -0.000008633 0.000003274 0.000003856 0.000004576 -0.000007638 0.000009626 -0.000002137 0.000001624 -0.000000830 0.000010594 -0.000001955 202.14789999999994 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000021780 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17278.inp" -scrdir="/scratch/" chk=000021780-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 000021780 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000129 0.000039 0.030051 0.007314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.5082684825 186 436 186 57 57 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 0 202.14789999999994 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827290 0.000000 2.340115 1.393201 0.000000 5.121273 6.526020 5.145554 0.000000 3.509403 1.415002 2.486099 7.423956 0.000000 3.551888 1.414698 2.483077 7.399293 2.332978 0.000000 4.428567 2.243852 3.591427 8.672827 1.395774 2.306998 0.000000 4.449660 2.243637 3.590099 8.659815 2.306630 1.395999 1.445744 0.000000 3.814389 2.549768 3.002807 7.211153 1.500174 3.755931 2.646651 3.788377 0.000000 3.902885 2.550183 2.998846 7.158062 3.756333 1.500039 3.788464 2.646216 5.082865 0.000000 1.260736 2.443402 1.401413 4.364709 3.364277 3.371427 4.471586 4.474998 3.625202 3.642616 0.000000 2.433575 3.765519 2.449510 2.855485 4.693660 4.677840 5.885234 5.877488 4.710384 4.678675 1.510757 0.000000 2.897324 4.912999 3.699236 2.449101 5.659571 5.859568 6.874064 6.977248 5.448695 5.894442 2.507860 1.416471 0.000000 3.695545 4.312633 2.939864 2.449863 5.370349 5.102782 6.529989 6.395646 5.466266 4.877783 2.586766 1.418418 2.431197 0.000000 4.293713 6.160853 4.857444 1.368739 6.942112 7.093086 8.191093 8.270961 6.654916 6.996075 3.805563 2.436468 1.411216 2.768906 0.000000 4.846793 5.716221 4.333878 1.365562 6.721560 6.510046 7.919633 7.809385 6.672796 6.200907 3.857381 2.438283 2.767220 1.414100 2.330781 0.000000 5.301623 3.297989 4.602451 9.616614 2.208194 3.357756 1.089103 2.269447 3.033077 4.809720 5.433817 6.844569 7.757952 7.532290 9.085003 8.904417 0.000000 5.335155 3.297694 4.600440 9.594303 3.357484 2.208180 2.269590 1.089132 4.809886 3.031876 5.439179 6.831927 7.930782 7.310308 9.221239 8.717685 2.742212 0.000000 3.246784 2.069976 1.023028 4.920534 3.015954 3.082224 4.139740 4.169786 3.345452 3.474980 2.115097 2.601550 3.932549 2.620394 4.878654 3.947298 5.113245 5.159222 0.000000 4.720721 3.442760 4.077203 8.240258 2.135107 4.462357 2.799832 4.165736 1.102236 5.887923 4.676837 5.780109 6.434029 6.560014 7.637307 7.743648 2.765442 5.068930 4.411029 0.000000 3.189686 2.888610 3.020232 6.661582 2.169009 4.155197 3.351587 4.360904 1.106875 5.348416 3.189556 4.208956 4.709413 5.179566 5.942493 6.310218 3.781475 5.391205 3.510440 1.783679 0.000000 4.312558 2.911751 3.039026 6.870734 2.183426 4.199404 3.375831 4.401065 1.107954 5.409329 3.810795 4.620514 5.423321 5.145956 6.479964 6.263886 3.799945 5.437069 3.029979 1.782528 1.787121 0.000000 4.388912 2.905343 3.025220 6.800749 4.194006 2.181109 4.398502 3.375446 5.402474 1.107781 3.818889 4.575219 5.897471 4.448528 6.848924 5.704375 5.434948 3.801655 3.174874 6.277054 5.728264 5.508003 0.000000 3.307179 2.894878 3.024219 6.608191 4.160863 2.170355 4.363444 3.351158 5.354294 1.106911 3.218454 4.179458 5.254994 4.522268 6.351576 5.785396 5.392992 3.777896 3.649654 6.220750 5.392985 5.742889 1.786327 0.000000 4.818177 3.443191 4.073446 8.181016 4.462736 2.135412 4.165850 2.799582 5.888140 1.102239 4.696791 5.748343 6.926983 5.928641 8.024659 7.217605 5.068680 2.764235 4.536927 6.581726 6.217285 6.281828 1.783598 1.783462 0.000000 2.596901 5.022986 4.009867 3.435162 5.600800 5.968111 6.761300 6.953461 5.326783 6.138044 2.688756 2.174631 1.093954 3.425580 2.191208 3.860845 7.567488 7.890950 4.454887 6.218069 4.438756 5.485804 6.329456 5.443586 7.124932 0.000000 4.055805 3.968914 2.715567 3.419119 5.121420 4.604777 6.173731 5.916118 5.414515 4.286985 2.863034 2.204770 3.442663 1.095675 3.862258 2.169608 7.201130 6.778434 2.179134 6.504177 5.345326 5.041147 3.671125 4.128718 5.302986 4.358082 0.000000 4.984906 7.081471 5.826709 2.091096 7.776105 8.029317 9.025679 9.162166 7.389582 7.960833 4.690870 3.438065 2.184971 3.863652 1.095300 3.304895 9.875019 10.110646 5.905628 8.310975 6.579309 7.257543 7.876024 7.258251 8.970967 2.543644 4.956147 0.000000 5.820385 6.378199 5.032873 2.089503 7.421537 7.087605 8.580538 8.403744 7.420704 6.672935 4.764780 3.439705 3.862355 2.186162 3.306382 1.095715 9.576039 9.273769 4.490675 8.487932 7.168391 6.913082 6.021276 6.349180 7.640546 4.955652 2.505549 4.173340 0.000000 C12H13N3O 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 0 202.14789999999994 AuxInfo=1/0/N:9,10,7,8,13,14,15,16,5,6,12,11,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:29O1NNN2C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s2;s5;s6s7;s5;s6;s1s3;s11;s12;s12;s4s13;s4s14;s7;s8;s3;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2281957 0.2748647 0.2535378 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= 7503 NPrTT= 38601 LenC2= 6825 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.59D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -703.258565457947 -703.338517589281 -0.079952131334 -703.436582043863 -0.098064454582 -702.757147838671 0.679434205192 -703.555541252059 -0.798393413389 -703.596750056493 -0.041208804434 -703.602721905595 -0.005971849102 -703.603050232173 -0.000328326578 -703.603123215082 -0.000072982908 -703.603132486896 -0.000009271815 -703.603126523886 0.000005963010 -703.603125781762 0.000000742124 -703.603126857205 -0.000001075444 -703.603126847960 0.000000009245 -703.603126898473 -0.000000050513 -703.603126900735 -0.000000002262 -703.603126900844 -0.000000000109 -703.603126900868 -0.000000000023 -703.603126900870 -0.000000000002 -703.603126901 19 7.002075910925e+02 -3.688665267493e+03 1.259346281017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510303. 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= 17391 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= 8.17D-15 1.11D-09 XBig12= 3.39D+02 9.64D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 1.08D+02 2.56D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 8.82D-01 1.30D-01. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 7.89D-04 4.58D-03. 61 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 1.88D-07 7.41D-05. 10 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 9.32D-12 4.22D-07. 1 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 1.91D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.173 1.741 132.229 5.938 -11.675 109.379 348.664 3.753 235.909 20.458 -47.383 229.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1615.600S 2017-04-26T02:58:26.000+02:00 -18.75995 -14.08212 -14.07444 -14.01987 -10.03067 -9.95881 -9.95865 -9.95572 -9.94579 -9.93686 -9.92888 -9.92883 -9.90020 -9.90010 -9.88319 -9.88297 -0.98749 -0.94117 -0.88473 -0.83167 -0.76592 -0.71526 -0.70923 -0.69524 -0.65739 -0.61787 -0.59461 -0.58387 -0.56904 -0.54726 -0.52209 -0.50651 -0.45777 -0.44605 -0.44179 -0.41563 -0.40681 -0.40305 -0.39602 -0.38694 -0.38028 -0.37166 -0.37087 -0.36234 -0.35991 -0.34743 -0.34167 -0.33064 -0.32122 -0.31703 -0.27914 -0.26328 -0.25307 -0.23115 -0.22044 -0.21054 -0.17358 -0.10667 -0.07245 -0.02274 -0.00435 0.03200 0.04542 0.06531 0.08175 0.08574 0.08982 0.10256 0.12283 0.13076 0.13304 0.13479 0.14135 0.14318 0.14435 0.16375 0.16409 0.16619 0.16778 0.17218 0.18176 0.19103 0.19960 0.20403 0.21003 0.21827 0.22774 0.24442 0.25343 0.25530 0.25903 0.26603 0.28138 0.29038 0.30404 0.30959 0.31861 0.32819 0.33418 0.33457 0.34189 0.35029 0.35909 0.36012 0.36615 0.38015 0.38653 0.39326 0.40258 0.40758 0.41844 0.42228 0.42396 0.43084 0.43886 0.44528 0.45493 0.47377 0.48509 0.50807 0.52429 0.53806 0.54137 0.57154 0.59013 0.59966 0.60026 0.61570 0.64017 0.64671 0.65382 0.67002 0.68747 0.70318 0.74617 0.77335 0.78945 0.80019 0.82807 0.84551 0.84961 0.86741 0.88199 0.89741 0.90865 0.93134 0.93899 0.94992 0.97581 0.99121 1.01034 1.05590 1.07435 1.08210 1.09094 1.09817 1.10079 1.11591 1.13010 1.15611 1.19438 1.25075 1.27829 1.30515 1.32598 1.37755 1.39200 1.45035 1.47813 1.70733 22.27223 22.38353 22.45606 22.48910 22.49319 22.58446 22.59888 22.63185 22.64336 22.66167 22.69540 22.75466 31.44013 31.48672 31.50709 41.54660 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.216381 -0.221760 -0.417140 0.001701 0.391778 0.390769 -0.410189 -0.409565 -0.792138 -0.789008 0.178365 0.311921 -0.287346 -0.315869 -0.323251 -0.328175 0.246387 0.246488 0.322804 0.245135 0.251316 0.216349 0.215239 0.249896 0.244396 0.273219 0.228934 0.249712 0.246416 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 N C C C C C C C C C C C C -0.216381 -0.221760 -0.094336 0.001701 0.391778 0.390769 -0.163802 -0.163078 -0.079339 -0.079477 0.178365 0.311921 -0.014127 -0.086935 -0.073539 -0.081760 0.00000 5.71468457e-03 2.24754398e-01 -1.14672299e+00 2.05173030e+02 1.74111052e+00 1.32228701e+02 5.93798689e+00 -1.16748875e+01 1.09378505e+02 -8.5229 -0.0007 -0.0005 -0.0002 5.1902 8.7091 23.1093 36.7513 50.5458 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 22.5345 36.6758 50.5099 62.8729 119.1388 129.5474 141.9752 153.0632 170.6847 234.3957 279.0461 295.9238 302.8739 315.8395 364.1947 399.6765 480.5552 501.0662 516.1499 577.6271 597.5654 618.9089 649.3381 659.5869 694.2021 720.1934 753.9206 768.5624 773.6095 837.6003 838.8238 877.5742 891.6414 957.9017 959.9498 966.4608 969.0128 987.7197 1030.1224 1035.0552 1041.3799 1048.2444 1059.2328 1076.3911 1093.2595 1215.7573 1219.0964 1222.2728 1251.5762 1299.5692 1317.7943 1326.2281 1354.2211 1398.9024 1401.4816 1404.8140 1406.7125 1455.1202 1464.3019 1465.0531 1473.4672 1474.5051 1479.1236 1548.2893 1551.4465 1580.5533 1593.9079 1622.5330 2964.9424 2966.5133 3035.4923 3036.1660 3096.0940 3096.6594 3129.6214 3143.0451 3152.4962 3173.8755 3204.1251 3223.7289 3509.3945 3.9942 4.6151 4.9967 4.6132 2.4603 1.1570 1.8668 1.7179 5.1842 3.3236 3.2003 3.8714 4.8506 5.8354 2.4759 5.6945 3.1641 1.6804 2.4115 4.4396 4.7525 3.1045 6.5516 6.8454 4.1489 4.8047 2.9376 1.2212 4.7998 1.4973 1.5182 6.2502 1.2655 3.8581 2.2028 1.6747 1.6795 1.4468 1.2602 2.1835 1.4242 1.4570 2.5669 2.1452 2.0037 2.1785 1.3984 1.9374 3.1737 7.0590 3.2436 1.5217 7.3545 1.8380 1.2367 1.5859 2.5170 1.6503 1.0535 1.1134 1.2137 1.2888 1.3194 7.1993 5.9943 5.5765 5.8863 8.7268 1.0394 1.0392 1.0978 1.0977 1.0958 1.0956 1.0876 1.0897 1.0974 1.0969 1.0930 1.1036 1.0781 0.0012 0.0037 0.0075 0.0107 0.0206 0.0114 0.0222 0.0237 0.0890 0.1076 0.1468 0.1997 0.2622 0.3430 0.1935 0.5360 0.4305 0.2486 0.3785 0.8728 0.9999 0.7006 1.6276 1.7547 1.1780 1.4683 0.9838 0.4250 1.6925 0.6189 0.6294 2.8360 0.5928 2.0857 1.1960 0.9216 0.9292 0.8316 0.7879 1.3783 0.9100 0.9433 1.6969 1.4644 1.4110 1.8972 1.2245 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