Gaussian 09 GINC-KIMIK2024 CBGUSER 000203308 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7185.inp" -scrdir="/scratch/" chk=000203308.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 000203308 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 9 10 9 10 27 5 6 7 8 9 13 14 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 1.2122 1.2125 1.4252 1.4248 1.031 1.5495 1.5491 1.5485 1.5501 1.5043 1.1134 1.1115 1.5044 1.1121 1.1127 1.5249 1.1089 1.1094 1.5251 1.1082 1.1097 1.097 1.0963 1.0975 1.0957 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 10 5 5 5 6 6 7 4 4 4 9 9 13 4 4 4 10 10 15 4 4 4 11 11 17 4 4 4 12 12 19 1 1 3 2 2 3 7 7 7 21 21 22 8 8 8 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 27 27 6 7 8 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 3 5 5 3 6 6 21 22 23 22 23 23 24 25 26 25 26 26 125.1956 117.3905 117.3689 108.0109 110.6173 107.889 109.1138 109.4126 111.7163 114.2639 110.0476 110.5878 108.5217 108.1488 104.8167 114.6754 110.2043 110.2062 108.2371 108.5961 104.3966 114.3299 109.6663 108.977 109.0433 109.205 105.2231 114.3152 109.6254 108.8233 109.1801 109.0674 105.4527 118.2943 124.879 116.8068 118.2385 124.7344 117.0165 112.0068 112.0095 110.7334 107.753 106.8931 107.1773 112.2398 111.8355 110.7968 107.5528 107.0599 107.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 27 27 9 9 27 27 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 13 13 14 14 4 4 15 15 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 1 5 1 5 2 6 2 6 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 177.4435 -4.0986 -0.0441 178.4138 -178.3562 2.7701 -0.8681 -179.7419 -52.8766 -175.2481 69.4196 66.4771 -55.8944 -171.2267 -171.0534 66.5751 -48.7572 51.6237 -70.7918 174.5151 -68.6775 168.907 54.2139 168.8204 46.405 -68.2882 60.6381 -62.172 -176.8658 179.3242 56.514 -58.1797 -59.5676 177.6223 62.9285 178.857 55.9094 -58.9511 61.5835 -61.364 -176.2246 -59.3511 177.7013 62.8408 -151.1154 30.5399 -27.9149 153.7403 85.2658 -93.0789 153.2078 -27.9996 -83.3183 95.4743 29.4538 -151.7535 -60.9769 60.2279 179.8063 62.1705 -176.6246 -57.0463 176.6512 -62.144 57.4344 -63.2499 57.7375 177.1237 59.9385 -179.074 -59.6878 174.6916 -64.3209 55.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5059 LenP2D= 17810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.45D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00251 0.00300 0.00438 0.00575 0.00703 0.01088 0.01359 0.01560 0.02570 0.03199 0.03385 0.03505 0.03738 0.04351 0.04727 0.04763 0.04891 0.05182 0.05379 0.05399 0.05482 0.05618 0.05636 0.07392 0.08834 0.08907 0.08980 0.09715 0.09872 0.11412 0.12564 0.12675 0.13776 0.15804 0.15868 0.15957 0.15994 0.16000 0.16007 0.16023 0.16103 0.20398 0.21764 0.22007 0.23355 0.24962 0.26043 0.26755 0.27211 0.27734 0.29571 0.29880 0.30501 0.30889 0.31526 0.32285 0.32361 0.32438 0.32456 0.32652 0.32724 0.32768 0.33111 0.33960 0.33989 0.34003 0.34094 0.34138 0.34306 0.35542 0.41271 0.42829 0.79891 0.98846 RFO step: Lambda=-2.35955958D-07. 1 2 3 0.00161279 0.00000171 0.00000000 0.00000194 0.00000132 0.00000132 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.37981 2.37989 2.67031 2.66988 1.94259 2.94290 2.94328 2.95539 2.94892 2.87627 2.08369 2.09841 2.88143 2.09854 2.08442 2.91864 2.09501 2.09319 2.91777 2.09752 2.09375 2.08808 2.08786 2.08811 2.08835 2.08773 2.08830 2.22299 2.03080 2.02885 1.87273 1.93986 1.87950 1.90212 1.91475 1.95310 1.99905 1.95462 1.90640 1.87113 1.86971 1.85575 2.00173 1.91472 1.95227 1.86750 1.85953 1.86086 2.02323 1.90173 1.88663 1.89914 1.90160 1.84316 2.02500 1.88541 1.89477 1.90068 1.90182 1.84816 2.09678 2.16877 2.01728 2.09528 2.16215 2.02556 1.95716 1.95209 1.92096 1.88534 1.86949 1.87502 1.95575 1.95246 1.92319 1.88280 1.87231 1.87358 3.10202 -0.06679 -0.00266 3.11172 -3.12175 0.04021 -0.01704 -3.13826 -0.93173 -3.06714 1.16506 1.14631 -0.98910 -3.04009 -2.99186 1.15592 -0.89507 0.90295 -1.19893 3.02303 -1.19920 2.98210 0.92088 2.94004 0.83816 -1.22306 1.10873 -1.03978 -3.03470 -3.11411 1.02056 -0.97435 -0.99333 3.14134 1.14642 -3.12458 1.01978 -0.97681 1.12578 -1.01305 -3.00964 -0.98770 -3.12654 1.16006 -2.62993 0.54014 -0.44980 2.72027 1.53619 -1.57692 2.67561 -0.48723 -1.47980 1.64055 0.50558 -2.65725 -1.06761 1.05349 3.13637 1.08226 -3.07983 -0.99694 3.08373 -1.07836 1.00453 -1.03376 1.08330 -3.11709 1.09701 -3.06911 -0.98632 3.10535 -1.06077 1.02202 0.00003 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00006 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00013 0.00012 -0.00015 -0.00015 -0.00004 0.00011 0.00009 0.00011 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00007 -0.00004 -0.00003 0.00007 -0.00001 -0.00005 -0.00006 -0.00009 -0.00006 -0.00009 -0.00005 -0.00005 -0.00004 0.00004 0.00001 0.00009 -0.00004 0.00004 0.00025 -0.00016 -0.00017 0.00010 -0.00009 0.00011 -0.00005 -0.00011 0.00002 -0.00008 0.00011 0.00002 -0.00008 -0.00003 0.00007 -0.00013 0.00001 0.00016 -0.00008 0.00004 0.00002 -0.00016 0.00009 0.00002 0.00005 0.00001 0.00001 0.00005 -0.00020 0.00019 0.00008 -0.00016 0.00009 -0.00009 0.00002 0.00013 -0.00004 -0.00001 -0.00001 -0.00009 0.00002 0.00010 -0.00005 -0.00001 0.00003 -0.00104 0.00045 -0.00100 0.00048 -0.00036 0.00018 -0.00039 0.00015 0.00064 0.00070 0.00065 0.00097 0.00103 0.00099 0.00076 0.00082 0.00077 -0.00003 0.00006 -0.00011 -0.00017 -0.00008 -0.00025 -0.00001 0.00007 -0.00010 -0.00278 -0.00259 -0.00270 -0.00254 -0.00235 -0.00246 -0.00269 -0.00249 -0.00260 0.00013 0.00011 0.00004 0.00009 0.00006 0.00000 -0.00001 -0.00003 -0.00009 0.00072 -0.00084 0.00064 -0.00092 0.00059 -0.00097 0.00017 -0.00039 0.00019 -0.00037 0.00023 -0.00033 0.00066 0.00055 0.00064 0.00051 0.00041 0.00049 0.00051 0.00041 0.00050 -0.00019 -0.00031 -0.00019 -0.00015 -0.00027 -0.00014 -0.00011 -0.00023 -0.00011 -0.00020 -0.00019 0.00030 0.00022 0.00003 -0.00002 -0.00005 -0.00020 -0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00007 -0.00007 0.00005 0.00006 -0.00008 0.00001 0.00008 0.00013 0.00012 0.00010 0.00016 0.00009 0.00009 -0.00001 -0.00002 0.00002 -0.00032 0.00006 -0.00006 -0.00026 0.00024 0.00032 0.00004 0.00004 -0.00035 0.00004 0.00019 0.00005 0.00003 -0.00018 0.00009 0.00029 -0.00011 -0.00012 0.00017 -0.00003 -0.00014 -0.00011 0.00012 -0.00004 0.00018 -0.00009 -0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00025 -0.00016 0.00001 0.00016 -0.00018 0.00007 -0.00005 -0.00013 0.00006 0.00003 0.00001 0.00021 -0.00011 -0.00010 0.00006 -0.00004 -0.00002 -0.00194 0.00032 -0.00145 0.00082 -0.00037 -0.00019 -0.00086 -0.00068 -0.00056 -0.00068 -0.00054 -0.00104 -0.00116 -0.00102 -0.00064 -0.00076 -0.00062 0.00069 0.00044 0.00064 0.00095 0.00070 0.00090 0.00057 0.00031 0.00052 0.00034 0.00039 0.00052 -0.00017 -0.00013 0.00000 0.00016 0.00020 0.00033 -0.00003 -0.00009 0.00003 0.00026 0.00020 0.00032 0.00021 0.00015 0.00028 0.00249 0.00012 0.00261 0.00024 0.00277 0.00041 -0.00020 -0.00039 -0.00021 -0.00040 -0.00026 -0.00045 -0.00053 -0.00043 -0.00053 -0.00053 -0.00043 -0.00053 -0.00057 -0.00046 -0.00057 0.00252 0.00267 0.00251 0.00253 0.00268 0.00251 0.00246 0.00261 0.00244 -0.00007 -0.00006 0.00016 0.00007 -0.00001 0.00009 0.00003 -0.00009 -0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00007 0.00003 0.00004 0.00007 0.00004 0.00005 -0.00006 0.00002 0.00002 -0.00023 0.00002 -0.00002 -0.00001 0.00008 0.00015 0.00014 -0.00004 -0.00024 0.00000 0.00009 0.00006 -0.00005 -0.00008 0.00011 0.00021 -0.00014 -0.00004 0.00004 -0.00002 0.00002 -0.00019 0.00016 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00005 0.00002 0.00004 0.00003 0.00009 -0.00001 -0.00009 -0.00002 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00012 -0.00010 0.00000 0.00001 -0.00005 0.00002 -0.00298 0.00077 -0.00245 0.00130 -0.00073 -0.00001 -0.00125 -0.00053 0.00008 0.00002 0.00012 -0.00006 -0.00013 -0.00003 0.00012 0.00006 0.00015 0.00067 0.00049 0.00053 0.00079 0.00061 0.00065 0.00056 0.00038 0.00042 -0.00244 -0.00220 -0.00218 -0.00272 -0.00248 -0.00246 -0.00253 -0.00229 -0.00227 0.00010 0.00002 0.00008 0.00034 0.00026 0.00032 0.00020 0.00012 0.00018 0.00321 -0.00071 0.00325 -0.00067 0.00336 -0.00056 -0.00003 -0.00078 -0.00001 -0.00076 -0.00003 -0.00078 0.00013 0.00013 0.00011 -0.00002 -0.00002 -0.00004 -0.00005 -0.00006 -0.00007 0.00233 0.00236 0.00231 0.00238 0.00241 0.00237 0.00235 0.00238 0.00233 2.37973 2.37983 2.67047 2.66994 1.94258 2.94299 2.94332 2.95530 2.94890 2.87628 2.08371 2.09837 2.88140 2.09853 2.08444 2.91864 2.09502 2.09322 2.91776 2.09751 2.09378 2.08815 2.08789 2.08815 2.08841 2.08777 2.08835 2.22293 2.03082 2.02888 1.87250 1.93987 1.87948 1.90210 1.91483 1.95325 1.99918 1.95458 1.90616 1.87113 1.86980 1.85581 2.00167 1.91464 1.95238 1.86771 1.85939 1.86082 2.02327 1.90171 1.88665 1.89895 1.90176 1.84315 2.02503 1.88541 1.89475 1.90073 1.90180 1.84812 2.09680 2.16881 2.01731 2.09537 2.16214 2.02547 1.95714 1.95206 1.92096 1.88537 1.86952 1.87502 1.95588 1.95237 1.92319 1.88281 1.87225 1.87359 3.09904 -0.06602 -0.00511 3.11302 -3.12248 0.04021 -0.01830 -3.13879 -0.93164 -3.06712 1.16517 1.14625 -0.98924 -3.04012 -2.99173 1.15597 -0.89492 0.90362 -1.19844 3.02356 -1.19842 2.98271 0.92153 2.94060 0.83854 -1.22265 1.10629 -1.04198 -3.03688 -3.11683 1.01808 -0.97681 -0.99586 3.13905 1.14415 -3.12448 1.01979 -0.97673 1.12612 -1.01279 -3.00932 -0.98750 -3.12641 1.16025 -2.62672 0.53943 -0.44656 2.71959 1.53955 -1.57748 2.67558 -0.48801 -1.47981 1.63979 0.50555 -2.65803 -1.06748 1.05361 3.13648 1.08224 -3.07985 -0.99698 3.08368 -1.07842 1.00445 -1.03143 1.08566 -3.11478 1.09940 -3.06670 -0.98395 3.10770 -1.05839 1.02436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000019 0.008439 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.064714e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 9 10 9 10 27 5 6 7 8 9 13 14 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 1.2593 1.2594 1.4131 1.4128 1.028 1.5573 1.5575 1.5639 1.5605 1.5221 1.1026 1.1104 1.5248 1.1105 1.103 1.5445 1.1086 1.1077 1.544 1.11 1.108 1.105 1.1048 1.105 1.1051 1.1048 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 10 5 5 5 6 6 7 4 4 4 9 9 13 4 4 4 10 10 15 4 4 4 11 11 17 4 4 4 12 12 19 1 1 3 2 2 3 7 7 7 21 21 22 8 8 8 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 27 27 6 7 8 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 3 5 5 3 6 6 21 22 23 22 23 23 24 25 26 25 26 26 127.3678 116.3565 116.2447 107.2995 111.1456 107.6876 108.9833 109.707 111.9043 114.5369 111.9917 109.2285 107.208 107.1266 106.3266 114.6906 109.7053 111.857 107.0 106.5432 106.6194 115.9225 108.961 108.0959 108.8126 108.9535 105.6056 116.0242 108.0261 108.5623 108.9008 108.9661 105.892 120.1367 124.2616 115.5817 120.0507 123.8823 116.0558 112.1369 111.8468 110.063 108.0219 107.114 107.4305 112.0564 111.8679 110.1905 107.8764 107.2753 107.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 27 27 9 9 27 27 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 13 13 14 14 4 4 15 15 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 1 5 1 5 2 6 2 6 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 177.7325 -3.8268 -0.1522 178.2884 -178.8633 2.3041 -0.9765 -179.8091 -53.3841 -175.7342 66.7529 65.6787 -56.6715 -174.1843 -171.4207 66.2291 -51.2837 51.7352 -68.6937 173.207 -68.7093 170.8618 52.7625 168.452 48.023 -70.0762 63.5256 -59.5752 -173.8753 -178.4254 58.4738 -55.8263 -56.9138 179.9854 65.6853 -179.0251 58.4288 -55.9672 64.5024 -58.0436 -172.4396 -56.5913 -179.1373 66.4667 -150.6839 30.9478 -25.7719 155.8599 88.0174 -90.3508 153.301 -27.9161 -84.7862 93.9967 28.9677 -152.2494 -61.1694 60.3604 179.7009 62.0092 -176.4611 -57.1206 176.6848 -61.7854 57.5551 -59.23 62.0686 -178.5961 62.8543 -175.8471 -56.5118 177.9236 -60.7778 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.531881 0.000000 2.266841 2.266044 0.000000 3.671163 3.681743 2.875398 0.000000 2.412062 4.142511 2.495603 1.549476 0.000000 4.145985 2.410833 2.498100 1.549074 2.506952 0.000000 4.029257 4.039936 3.340791 1.548458 2.547214 2.523534 0.000000 4.897735 4.923685 4.330749 1.550072 2.505820 2.529526 2.564500 0.000000 1.212219 3.596765 1.425220 2.565069 1.504320 2.935473 3.123231 3.878580 0.000000 3.596675 1.212522 1.424771 2.570734 2.931635 1.504405 3.124039 3.895626 2.530215 0.000000 4.378964 5.496442 4.427210 2.582398 3.077144 3.917128 1.524929 3.088903 3.789387 4.523618 0.000000 6.220226 5.312073 5.300230 2.583669 3.904790 3.063529 3.087145 1.525077 5.131852 4.524086 3.692530 0.000000 2.599365 5.150102 3.375658 2.196192 1.113381 3.484801 2.761698 2.799688 2.136982 3.948683 2.687189 4.227804 0.000000 2.898571 4.528550 3.015705 2.201707 1.111494 2.833408 3.513097 2.659740 2.130735 3.364187 4.039208 4.116946 1.762944 0.000000 4.566112 2.886533 3.038222 2.196910 2.840362 1.112120 3.490195 2.667727 3.393815 2.132422 4.755445 3.234753 3.862856 2.717285 0.000000 5.141445 2.603487 3.371086 2.197407 3.485041 1.112750 2.720309 2.844986 3.944051 2.137551 4.171503 2.786105 4.350229 3.862219 1.757952 0.000000 3.596615 3.535632 2.770945 2.186998 2.804809 2.728660 1.108851 3.520612 2.799831 2.747841 2.158331 4.085504 3.121874 3.851109 3.793806 2.994555 0.000000 5.068572 4.168018 4.052506 2.178443 3.502582 2.731830 1.109359 2.821933 4.097982 3.478156 2.160798 2.751129 3.793158 4.352165 3.698191 2.456846 1.762450 0.000000 5.068601 5.129717 4.533261 2.187391 2.699998 2.775252 3.519356 1.108183 4.072488 4.116318 4.086224 2.159730 3.118747 2.377834 2.454251 3.241580 4.353135 3.832427 0.000000 5.002711 5.815251 4.905898 2.178107 2.713620 3.488711 2.819386 1.109701 4.169471 4.719576 2.750122 2.159405 2.542498 2.924740 3.694714 3.854905 3.831267 3.220054 1.764886 0.000000 3.691519 5.761972 4.280081 2.873670 2.771664 4.278965 2.186913 3.489212 3.357819 4.706637 1.097025 4.424623 2.087167 3.725930 5.035683 4.772541 2.533306 3.090900 4.311923 3.013678 0.000000 5.142940 6.173819 5.207632 2.867679 3.479734 4.282375 2.186358 2.778948 4.503360 5.170780 1.096254 3.226513 3.003071 4.245090 4.965350 4.454545 3.088262 2.535473 3.783563 2.178611 1.771617 0.000000 5.030886 5.982759 5.054987 3.528517 4.068463 4.694181 2.171382 4.083042 4.550575 5.146168 1.097502 4.442922 3.679531 5.082078 5.629891 4.797902 2.481647 2.486868 5.123869 3.762218 1.762866 1.765483 0.000000 6.505902 4.817044 5.233424 2.894938 4.281886 2.779125 3.516606 2.188944 5.338080 4.219683 4.447327 1.095743 4.836900 4.416041 2.809092 2.245184 4.343212 3.047456 2.523589 3.089934 5.189236 4.160665 5.151824 0.000000 6.417760 5.483126 5.509339 2.847653 4.263435 3.444832 2.753785 2.185110 5.373086 4.755845 3.221191 1.097274 4.467422 4.719177 3.910005 3.008701 3.754318 2.148941 3.089070 2.545968 4.141025 2.760505 3.753072 1.769145 0.000000 7.059537 6.344145 6.293052 3.529800 4.677502 4.064617 4.066800 2.172160 6.016971 5.552665 4.416248 1.097301 4.871422 4.735100 4.053955 3.810866 5.111820 3.747610 2.501349 2.470977 5.102229 3.726398 5.152601 1.763575 1.765066 0.000000 2.478798 2.477195 1.031019 3.886741 3.426942 3.428728 4.177611 5.359310 2.108622 2.107982 5.202611 6.297496 4.205219 3.907913 3.931504 4.198512 3.423406 4.856107 5.552099 5.910582 4.989638 6.068929 5.706979 6.186894 6.457729 7.306049 0.000000 1.1879377 0.7682806 0.5887461 -9.93566 -9.92017 -9.91994 -9.90782 -9.90492 -9.89266 -9.89020 -1.00257 -0.99053 -0.85504 -0.78319 -0.69561 -0.69269 -0.68216 -0.60652 -0.58193 -0.57178 -0.53267 -0.49661 -0.46315 -0.44860 -0.43961 -0.41903 -0.40842 -0.39709 -0.38936 -0.37623 -0.37264 -0.37044 -0.35754 -0.34929 -0.33775 -0.32564 -0.32408 -0.31220 -0.29578 -0.29493 -0.28772 -0.25033 -0.23663 -0.21391 -0.06651 -0.01467 0.05667 0.07046 0.07842 0.08713 0.09198 0.09833 0.11302 0.12013 0.12285 0.12945 0.14676 0.15131 0.15312 0.15750 0.16334 0.16733 0.17133 0.17727 0.19579 0.20346 0.20797 0.21224 0.22594 0.22965 0.23276 0.24908 0.27418 0.28172 0.28643 0.29142 0.30055 0.31639 0.33260 0.34352 0.34906 0.36872 0.37993 0.40221 0.40531 0.41471 0.42179 0.42620 0.43862 0.45576 0.48929 0.49975 0.51372 0.53143 0.53640 0.54199 0.55966 0.56676 0.59355 0.60814 0.61036 0.67458 0.72613 0.73927 0.75220 0.79716 0.80721 0.81382 0.85733 0.87954 0.89497 0.90025 0.93979 0.96101 0.96990 0.98978 1.00701 1.03757 1.05344 1.07569 1.08989 1.10835 1.12515 1.13751 1.16647 1.17829 1.19776 1.21740 1.23039 1.32651 1.34978 1.37494 1.41926 1.43943 1.66352 1.69393 22.37589 22.46246 22.52415 22.58186 22.62219 22.65160 22.65794 22.67488 22.67812 31.46821 41.53843 41.54698 1 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85923 0.97334 0.83276 1.21202 1.14900 1.05007 0.33410 0.27579 0.36374 1.13244 0.85923 0.97324 0.83373 1.24366 1.15140 1.01582 0.36184 0.28410 0.32748 1.15927 0.83096 0.83657 0.72482 0.99993 0.98361 1.11379 0.23502 0.06472 0.43120 1.17437 0.81402 0.72268 0.49700 0.86263 0.84080 0.87012 -0.01809 -0.10125 -0.07705 1.17422 0.81409 0.72178 0.67772 0.86105 0.92843 0.90950 0.09580 0.17995 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-7.2047 8.6570 -1470.7644 -961.3655 -388.7434 -25.5218 -13.0882 -2.4039 -9.3418 15.1682 12.0626 -482.8528 -316.6663 -214.5599 -12.4626 12.2169 1.2711 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630748 0.000000 2.317234 2.316073 0.000000 3.734038 3.744224 2.873463 0.000000 2.461865 4.198068 2.484110 1.557316 0.000000 4.209422 2.460106 2.492712 1.557519 2.508715 0.000000 4.096661 4.100150 3.347158 1.563924 2.574543 2.540953 0.000000 4.959993 4.994329 4.337313 1.560500 2.517361 2.549551 2.588805 0.000000 1.259339 3.648845 1.413067 2.590478 1.522056 2.950987 3.156460 3.910602 0.000000 3.649292 1.259386 1.412837 2.595171 2.939601 1.524789 3.150509 3.932905 2.533033 0.000000 4.509859 5.590506 4.490634 2.634978 3.175731 3.965856 1.544477 3.128815 3.893936 4.589153 0.000000 6.321693 5.451907 5.366479 2.633142 3.948799 3.155717 3.126284 1.544017 5.206020 4.633953 3.681826 0.000000 2.599555 5.204259 3.350792 2.219708 1.102639 3.494331 2.820865 2.829330 2.127316 3.953826 2.838241 4.277116 0.000000 2.945594 4.528712 2.968990 2.190280 1.110430 2.788138 3.529297 2.665711 2.131934 3.322951 4.145378 4.150192 1.771230 0.000000 4.592259 2.920543 3.004634 2.196695 2.812546 1.110498 3.505708 2.690609 3.375683 2.132679 4.804397 3.349747 3.837583 2.634504 0.000000 5.191227 2.594843 3.339655 2.218494 3.491818 1.103028 2.745513 2.898831 3.946054 2.121190 4.215989 2.931079 4.379099 3.825055 1.774981 0.000000 3.628936 3.606221 2.767519 2.191264 2.801143 2.749970 1.108632 3.537395 2.799387 2.773275 2.172277 4.143832 3.134610 3.833990 3.803096 3.021265 0.000000 5.119414 4.173253 4.023414 2.179204 3.515534 2.714052 1.107669 2.854859 4.106874 3.463165 2.173397 2.809535 3.853894 4.347069 3.693798 2.453308 1.765415 0.000000 5.125236 5.146212 4.509169 2.176959 2.706722 2.743492 3.531202 1.109957 4.090565 4.106623 4.147649 2.174004 3.149677 2.380288 2.418912 3.234149 4.349833 3.835908 0.000000 5.024401 5.880334 4.890200 2.182553 2.693495 3.500354 2.867892 1.107965 4.172153 4.742551 2.826584 2.173378 2.548703 2.905470 3.691424 3.916314 3.855558 3.305214 1.770054 0.000000 3.851610 5.898828 4.384327 2.937871 2.895358 4.354443 2.211902 3.523482 3.499893 4.806618 1.104963 4.414004 2.253285 3.866659 5.104424 4.837796 2.552529 3.109865 4.383533 3.044634 0.000000 5.294966 6.263107 5.276341 2.927333 3.598972 4.329386 2.208188 2.827788 4.624536 5.237814 1.104848 3.175113 3.189779 4.382493 5.020997 4.497760 3.106714 2.548401 3.867633 2.299282 1.788023 0.000000 5.155193 6.045263 5.101871 3.573951 4.160586 4.726442 2.185706 4.130916 4.643164 5.187905 1.104980 4.439215 3.832711 5.182196 5.665872 4.822313 2.489805 2.494317 5.186579 3.865400 1.777785 1.781311 0.000000 6.613949 4.928865 5.291745 2.921455 4.330607 2.857662 3.493830 2.210599 5.410203 4.314125 4.391073 1.105106 4.886440 4.464928 2.958500 2.351115 4.349563 2.996119 2.558519 3.109694 5.162845 4.070926 5.077069 0.000000 6.546232 5.721865 5.641068 2.939600 4.328953 3.614917 2.840172 2.207993 5.485149 4.949878 3.175847 1.104778 4.521869 4.769246 4.084795 3.257151 3.876972 2.305724 3.108233 2.542091 4.086809 2.618095 3.722719 1.786432 0.000000 7.142158 6.456906 6.335484 3.572489 4.704333 4.125124 4.138381 2.187008 6.072633 5.635389 4.458815 1.105082 4.917253 4.739789 4.118844 3.933616 5.191167 3.857031 2.489513 2.502693 5.123009 3.744400 5.218312 1.779828 1.780394 0.000000 2.507348 2.503780 1.027975 3.881501 3.412502 3.419019 4.178072 5.362835 2.084051 2.082625 5.260405 6.362049 4.174122 3.860448 3.894279 4.157458 3.414830 4.819796 5.524759 5.891932 5.090932 6.132662 5.747354 6.242002 6.591682 7.347601 0.000000 1.1637224 0.7421078 0.5738470 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5046 LenP2D= 17712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.57D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.098345584122 -555.999250871272 0.099094712850 -556.356362469739 -0.357111598467 -556.432191566218 -0.075829096479 -556.454810767664 -0.022619201445 -556.465279363610 -0.010468595947 -556.465699158513 -0.000419794902 -556.465708973209 -0.000009814697 -556.465709639604 -0.000000666395 -556.465689715916 0.000019923688 -556.465689788687 -0.000000072771 -556.465689943414 -0.000000154727 -556.465690100331 -0.000000156917 -556.465690108001 -0.000000007671 -556.465690108314 -0.000000000313 -556.465690108382 -0.000000000068 -556.465690108397 -0.000000000016 -556.465690108 17 5.542394429626e+02 -2.808502599192e+03 9.421796404984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50903940e+00 -8.89356409e-03 -4.13557196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037673228 -0.062387991 -0.000865763 -0.029386387 0.060520227 0.026550800 0.018443772 0.000016261 -0.006489865 -0.003066648 0.002224938 -0.007932763 0.012196662 -0.004615382 -0.003781213 0.014427932 0.004783324 -0.003679575 -0.001786072 0.004773266 0.005504981 0.001186733 -0.006048613 -0.002026006 0.016072259 0.051359031 0.005102445 0.009445367 -0.050091848 -0.017078036 0.002562391 -0.004886272 0.003956278 0.006038526 0.002251097 0.000400042 -0.005859804 0.004418710 -0.000531255 -0.000818229 0.002454150 0.001434742 -0.002115590 -0.002275067 0.000057533 -0.006539249 -0.003221220 0.000107174 -0.000275160 0.000037173 -0.000812507 -0.001216283 -0.000415418 -0.000832250 -0.002135176 0.000531653 -0.000312151 -0.000759599 0.000778712 -0.000272737 -0.002269792 -0.004161288 -0.000830672 0.005033510 -0.000082304 -0.002013522 0.000591343 -0.000689204 0.004810549 -0.002048630 0.005567382 -0.000587123 0.001856020 -0.000865951 0.004285965 0.004233873 -0.000052466 -0.002892194 0.003861458 0.000077096 -0.001272879 0.062387991 0.014800220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.475320265411 -556.475329031019 -0.000008765609 -556.475327477657 0.000001553362 -556.475329199010 -0.000001721353 -556.475329250072 -0.000000051062 -556.475329252104 -0.000000002032 -556.475329252158 -0.000000000053 -556.475329252174 -0.000000000017 -556.475329252179 -0.000000000004 -556.475329252 9 5.537224332790e+02 -2.791156213549e+03 9.337949437081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.762161 -18.761854 -14.055767 -10.028842 -10.028666 -9.940386 -9.923581 -9.923205 -9.910882 -9.907409 -9.897151 -9.894347 -0.983097 -0.966123 -0.863599 -0.779743 -0.692960 -0.688671 -0.683293 -0.606795 -0.592188 -0.573902 -0.535982 -0.497428 -0.458926 -0.447399 -0.436045 -0.416287 -0.405494 -0.397731 -0.387567 -0.374294 -0.371082 -0.367338 -0.356287 -0.349260 -0.335614 -0.324566 -0.321586 -0.313329 -0.298259 -0.295814 -0.286649 -0.253906 -0.234999 -0.216945 -0.080822 -0.022468 0.054612 0.068044 0.079279 0.082161 0.090953 0.098282 0.111122 0.118620 0.122647 0.124769 0.141744 0.144886 0.148856 0.151890 0.157172 0.163406 0.169785 0.172058 0.192141 0.196218 0.203229 0.205873 0.218039 0.224103 0.227655 0.247081 0.271918 0.276585 0.280299 0.290212 0.296291 0.310590 0.328900 0.338720 0.341984 0.360127 0.368598 0.392006 0.394777 0.403210 0.413329 0.422140 0.433254 0.449776 0.461340 0.477649 0.492290 0.503707 0.535342 0.538011 0.553256 0.560730 0.585574 0.597298 0.600484 0.674062 0.725064 0.736045 0.755602 0.795915 0.799525 0.802465 0.852035 0.872715 0.882058 0.892234 0.926046 0.954117 0.963789 0.985317 1.000691 1.038297 1.041318 1.063676 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0.18001 0.05281 -0.17261 -0.18704 0.25935 0.00524 -0.09599 -0.00968 0.46768 -0.13327 -0.42773 -0.53870 -0.62093 0.00766 -0.21787 -0.03814 0.00031 -0.06417 -0.01468 0.06197 -0.01472 -0.03400 -0.01815 -0.02054 0.01736 -0.00071 -0.00448 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85915 0.97731 0.85589 1.20635 1.11538 1.04909 0.35348 0.28793 0.37661 1.13254 0.85915 0.97716 0.85648 1.23954 1.12171 1.00970 0.37882 0.29789 0.34159 1.15925 0.83098 0.83740 0.71343 1.01074 0.98621 1.11051 0.23092 0.04671 0.41961 1.17440 0.81402 0.72207 0.51333 0.85685 0.83513 0.86571 -0.01293 -0.09435 -0.06440 1.17424 0.81410 0.72288 0.67457 0.85293 0.93300 0.90592 0.09746 0.18443 0.19117 1.17424 0.81410 0.72385 0.67172 0.85574 0.90808 0.92596 0.11564 0.12744 0.23834 1.17429 0.81420 0.71987 0.66217 0.91184 0.88604 0.85985 0.15948 0.11197 0.11873 1.17431 0.81418 0.72152 0.65567 0.86173 0.90439 0.88651 0.08083 0.15337 0.16848 1.17461 0.81402 0.79649 0.26549 0.89815 0.82355 0.73628 0.15161 0.05518 0.16174 1.17461 0.81401 0.79638 0.26659 0.89646 0.82236 0.73853 0.15858 0.05697 0.15432 1.17423 0.81436 0.72222 0.70096 0.90716 0.88032 0.92149 0.21131 0.15802 0.23417 1.17423 0.81435 0.72158 0.70374 0.89432 0.89812 0.91692 0.18922 0.19764 0.22198 0.50854 0.23723 0.50566 0.24937 0.50573 0.24789 0.50841 0.23289 0.51513 0.26737 0.51455 0.27510 0.51401 0.28934 0.51446 0.27195 0.51171 0.26349 0.51238 0.26496 0.51001 0.26507 0.51260 0.26054 0.51195 0.26119 0.51015 0.26701 0.48226 0.16772 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.213732 -0.214565 -0.345742 0.390166 -0.550683 -0.555111 -0.418428 -0.420979 0.122872 0.121195 -0.724247 -0.732090 0.254230 0.244976 0.246382 0.258705 0.217498 0.210355 0.196657 0.213584 0.224798 0.222654 0.224918 0.226861 0.226865 0.222836 0.350024 0.00000 1.53408932e+00 2.41461005e-03 -4.16595826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8993 0.0061 -1.0589 4.0405 -76.9577 -88.0522 -70.9501 -0.6942 0.1441 -4.4918 1.6956 -9.3988 7.7032 -0.6942 0.1441 -4.4918 -24.4958 0.1889 -4.5272 31.3193 6.0977 1.0613 -8.3179 -0.5001 -6.6120 9.4399 -1526.9277 -974.9421 -402.9077 -22.6695 -18.1439 0.3423 -11.4589 10.5510 8.9993 -500.3339 -327.6791 -219.3945 -15.9085 10.1955 1.8838 0 -556.4753293 4.105E-9 4.625E-5 1.2606548,-6.9878101,5.7271553,-0.5160857,0.1071701,-3.3395549 C01 [X(C9H15N1O2)] 1.5340893 0.0024146 -0.4165958 @ 0.000011320 -0.000046092 0.000125138 -0.000046812 0.000024768 0.000003715 0.000059480 0.000003848 0.000035347 0.000029625 0.000007413 -0.000006721 0.000075979 -0.000017775 0.000079202 0.000023698 -0.000021645 -0.000027940 0.000039835 0.000004136 0.000010167 -0.000009928 0.000011700 -0.000009587 -0.000105053 0.000039635 -0.000315598 0.000026773 -0.000029932 0.000076084 -0.000028676 -0.000006072 0.000007651 -0.000017858 0.000004375 -0.000007014 0.000012789 -0.000004124 0.000009052 -0.000023013 0.000031438 0.000005401 -0.000011882 -0.000000346 -0.000004221 -0.000015689 0.000004105 0.000012404 0.000006709 -0.000020796 0.000003430 0.000007463 -0.000002623 0.000013334 0.000005099 0.000014911 -0.000008733 -0.000015878 0.000011622 -0.000001215 -0.000017232 -0.000028936 -0.000041537 0.000002474 -0.000000236 -0.000003863 0.000005835 -0.000005551 0.000015865 -0.000010286 0.000027241 0.000018936 0.000001799 -0.000006514 0.000018755 0.000007775 0.000014099 -0.000018447 -0.000014344 -0.000008649 0.000010392 154.10179999999997 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000203308 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25422.inp" -scrdir="/scratch/" chk=000203308-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 000203308 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000326 0.000052 0.010371 0.003243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.1634958480 150 348 150 46 46 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 27 27 27 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630747 0.000000 2.317234 2.316073 0.000000 3.734038 3.744223 2.873463 0.000000 2.461864 4.198067 2.484110 1.557316 0.000000 4.209422 2.460106 2.492712 1.557518 2.508715 0.000000 4.096661 4.100150 3.347158 1.563924 2.574543 2.540953 0.000000 4.959993 4.994329 4.337313 1.560500 2.517361 2.549551 2.588805 0.000000 1.259339 3.648845 1.413067 2.590477 1.522055 2.950987 3.156460 3.910602 0.000000 3.649293 1.259385 1.412838 2.595171 2.939602 1.524789 3.150509 3.932905 2.533033 0.000000 4.509860 5.590507 4.490635 2.634980 3.175732 3.965856 1.544477 3.128815 3.893936 4.589154 0.000000 6.321693 5.451907 5.366479 2.633142 3.948800 3.155717 3.126284 1.544017 5.206020 4.633953 3.681827 0.000000 2.599555 5.204258 3.350792 2.219708 1.102639 3.494330 2.820865 2.829330 2.127316 3.953827 2.838241 4.277116 0.000000 2.945593 4.528712 2.968990 2.190280 1.110430 2.788137 3.529297 2.665711 2.131934 3.322952 4.145379 4.150191 1.771230 0.000000 4.592259 2.920543 3.004634 2.196694 2.812546 1.110498 3.505709 2.690610 3.375683 2.132679 4.804398 3.349747 3.837583 2.634504 0.000000 5.191227 2.594843 3.339655 2.218494 3.491818 1.103028 2.745513 2.898832 3.946054 2.121189 4.215989 2.931080 4.379099 3.825055 1.774981 0.000000 3.628935 3.606220 2.767519 2.191264 2.801142 2.749970 1.108632 3.537395 2.799386 2.773275 2.172278 4.143833 3.134610 3.833989 3.803096 3.021265 0.000000 5.119415 4.173254 4.023414 2.179204 3.515535 2.714053 1.107669 2.854859 4.106874 3.463165 2.173398 2.809535 3.853894 4.347069 3.693798 2.453308 1.765416 0.000000 5.125236 5.146212 4.509169 2.176959 2.706722 2.743492 3.531202 1.109958 4.090565 4.106623 4.147649 2.174004 3.149677 2.380288 2.418911 3.234149 4.349833 3.835908 0.000000 5.024401 5.880334 4.890200 2.182553 2.693495 3.500354 2.867892 1.107964 4.172152 4.742551 2.826584 2.173378 2.548703 2.905470 3.691424 3.916315 3.855558 3.305214 1.770054 0.000000 3.851610 5.898828 4.384327 2.937872 2.895358 4.354443 2.211902 3.523482 3.499893 4.806618 1.104964 4.414005 2.253285 3.866658 5.104424 4.837796 2.552529 3.109865 4.383533 3.044634 0.000000 5.294966 6.263107 5.276341 2.927334 3.598972 4.329386 2.208188 2.827788 4.624536 5.237814 1.104848 3.175113 3.189779 4.382493 5.020997 4.497761 3.106715 2.548401 3.867633 2.299282 1.788024 0.000000 5.155193 6.045262 5.101871 3.573951 4.160585 4.726442 2.185705 4.130915 4.643164 5.187905 1.104979 4.439215 3.832711 5.182195 5.665872 4.822312 2.489805 2.494316 5.186578 3.865399 1.777785 1.781311 0.000000 6.613949 4.928865 5.291745 2.921455 4.330607 2.857662 3.493830 2.210599 5.410203 4.314124 4.391074 1.105107 4.886440 4.464928 2.958499 2.351115 4.349563 2.996119 2.558519 3.109694 5.162845 4.070925 5.077069 0.000000 6.546232 5.721866 5.641069 2.939601 4.328954 3.614917 2.840172 2.207993 5.485150 4.949879 3.175847 1.104778 4.521869 4.769246 4.084796 3.257152 3.876973 2.305725 3.108233 2.542091 4.086810 2.618095 3.722718 1.786432 0.000000 7.142158 6.456907 6.335485 3.572489 4.704334 4.125125 4.138381 2.187008 6.072633 5.635390 4.458815 1.105083 4.917253 4.739789 4.118844 3.933617 5.191167 3.857032 2.489513 2.502693 5.123010 3.744399 5.218311 1.779829 1.780395 0.000000 2.507347 2.503780 1.027975 3.881502 3.412501 3.419019 4.178073 5.362836 2.084051 2.082626 5.260406 6.362050 4.174122 3.860448 3.894279 4.157458 3.414831 4.819797 5.524759 5.891932 5.090933 6.132663 5.747355 6.242002 6.591683 7.347602 0.000000 C9H15NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s3s5;s2s3s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1637225 0.7421077 0.5738470 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= 5253 NPrTT= 26403 LenC2= 5046 LenP2D= 17712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.57D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.105043114609 -555.925534045503 0.179509069105 -556.345017048985 -0.419483003482 -556.462644632466 -0.117627583481 -556.469981129831 -0.007336497365 -556.475153784720 -0.005172654889 -556.475250778754 -0.000096994034 -556.475255793827 -0.000005015073 -556.475256849715 -0.000001055888 -556.475341919725 -0.000085070011 -556.475342147435 -0.000000227710 -556.475342077087 0.000000070348 -556.475342358841 -0.000000281754 -556.475342369196 -0.000000010355 -556.475342369533 -0.000000000337 -556.475342369581 -0.000000000048 -556.475342369599 -0.000000000018 -556.475342369595 0.000000000004 -556.475342370 18 5.537223729231e+02 -2.791156115383e+03 9.337949042423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862775. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.97D+02 1.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 9.13D+01 2.06D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 1.49D-01 4.46D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 7.04D-05 7.41D-04. 40 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 5.44D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 4.89D-13 1.29D-07. 1 vectors produced by pass 6 Test12= 5.70D-15 1.19D-09 XBig12= 2.36D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.372 3.079 117.163 -4.300 5.533 87.301 168.997 9.196 233.721 -10.296 25.907 147.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.500S Mon Nov 6 17:45:32 2017 -18.76216 -18.76186 -14.05577 -10.02885 -10.02866 -9.94038 -9.92358 -9.92321 -9.91088 -9.90741 -9.89715 -9.89435 -0.98310 -0.96612 -0.86360 -0.77974 -0.69296 -0.68867 -0.68329 -0.60680 -0.59219 -0.57390 -0.53598 -0.49743 -0.45893 -0.44740 -0.43604 -0.41629 -0.40549 -0.39773 -0.38757 -0.37429 -0.37108 -0.36734 -0.35629 -0.34926 -0.33561 -0.32457 -0.32159 -0.31333 -0.29826 -0.29581 -0.28665 -0.25391 -0.23500 -0.21695 -0.08082 -0.02247 0.05461 0.06804 0.07928 0.08216 0.09096 0.09828 0.11112 0.11861 0.12265 0.12477 0.14174 0.14488 0.14885 0.15189 0.15717 0.16341 0.16978 0.17206 0.19215 0.19621 0.20323 0.20588 0.21803 0.22410 0.22765 0.24708 0.27192 0.27658 0.28029 0.29021 0.29629 0.31058 0.32890 0.33872 0.34198 0.36012 0.36859 0.39200 0.39478 0.40321 0.41333 0.42213 0.43324 0.44978 0.46134 0.47765 0.49229 0.50371 0.53533 0.53801 0.55326 0.56073 0.58557 0.59730 0.60047 0.67406 0.72506 0.73604 0.75560 0.79591 0.79951 0.80246 0.85203 0.87271 0.88205 0.89223 0.92604 0.95411 0.96379 0.98532 1.00069 1.03830 1.04132 1.06367 1.08279 1.09892 1.11961 1.13177 1.16309 1.18080 1.18832 1.20301 1.22439 1.32428 1.33822 1.37151 1.40303 1.43342 1.65835 1.68729 22.36707 22.44789 22.51546 22.57805 22.61390 22.64377 22.65138 22.66579 22.67102 31.45505 41.53218 41.53782 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.213749 -0.214549 -0.345764 0.390212 -0.550793 -0.555184 -0.418220 -0.421144 0.122934 0.121182 -0.724355 -0.732020 0.254253 0.245011 0.246396 0.258710 0.217450 0.210322 0.196693 0.213636 0.224816 0.222670 0.224927 0.226851 0.226858 0.222831 0.350027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.213749 -0.214549 0.004263 0.390212 -0.051529 -0.050078 0.009552 -0.010815 0.122934 0.121182 -0.051942 -0.055480 0.00000 1.53885070e+00 -9.09650180e-03 -3.98450333e-01 1.13372285e+02 3.07913241e+00 1.17162583e+02 -4.30033093e+00 5.53251921e+00 8.73006452e+01 -19.2299 -0.0007 0.0003 0.0005 6.5090 13.1241 62.8097 89.4897 101.7727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6121 89.4392 101.7426 119.6305 157.5838 171.7699 232.5278 252.4628 294.4087 310.4230 330.4882 335.8433 363.3733 406.5155 472.5837 495.8804 534.8684 564.0448 590.8991 597.1525 744.2995 762.0426 796.3021 804.7346 835.6139 893.2262 910.5672 913.8958 943.2993 1002.3393 1006.6195 1039.1633 1054.1919 1071.2903 1135.9877 1140.6664 1157.8596 1205.8585 1250.7381 1257.1518 1275.0841 1281.6524 1300.3811 1322.2331 1330.6151 1343.3139 1352.0432 1370.2248 1394.9440 1398.5901 1435.7273 1445.0864 1466.0763 1474.0529 1482.4651 1488.6675 1489.9153 1494.1055 1636.4064 1639.9811 2967.3205 2973.8700 2975.9987 2979.3341 2985.8723 2987.2021 3018.3778 3024.4403 3069.6693 3076.3153 3077.8290 3079.5440 3081.6322 3084.1210 3484.5880 4.4902 2.9355 2.4091 2.5070 4.9548 1.9704 1.1190 1.7682 1.7922 2.0865 3.6839 3.1573 4.3870 3.0986 3.9189 3.1022 2.9667 3.6397 3.1618 3.5768 2.2750 1.2365 1.2618 1.3964 3.8356 2.1694 2.5740 2.5599 1.7890 1.8852 1.6321 1.6914 2.9681 2.1153 1.6106 1.5921 2.0169 1.8705 1.5440 2.4787 1.2787 1.6141 1.7164 2.1519 1.8251 1.4842 1.5809 1.8576 1.2164 1.2020 1.0831 1.0808 1.0598 1.0768 1.0479 1.0455 1.0463 1.0663 9.7073 5.8101 1.0612 1.0669 1.0651 1.0601 1.0375 1.0375 1.0994 1.0999 1.0946 1.0968 1.0971 1.0963 1.0980 1.0994 1.0760 0.0104 0.0138 0.0147 0.0211 0.0725 0.0343 0.0356 0.0664 0.0915 0.1185 0.2371 0.2098 0.3413 0.3017 0.5157 0.4494 0.5001 0.6823 0.6505 0.7515 0.7426 0.4231 0.4714 0.5328 1.5779 1.0198 1.2574 1.2597 0.9379 1.1159 0.9744 1.0761 1.9434 1.4303 1.2246 1.2205 1.5931 1.6025 1.4231 2.3081 1.2249 1.5622 1.7101 2.2166 1.9039 1.5780 1.7027 2.0548 1.3946 1.3853 1.3154 1.3297 1.3420 1.3785 1.3568 1.3651 1.3685 1.4024 15.3154 9.2069 5.5055 5.5591 5.5578 5.5441 5.4497 5.4545 5.9016 5.9277 6.0771 6.1156 6.1235 6.1256 6.1437 6.1613 7.6978 0.0786 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