Gaussian 09 GINC-KIMIK2072 CBGUSER 000052702 EM64L-G09RevD.01 18-May-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 184.10789999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6241.inp" -scrdir="/scratch/" chk=000052702.chk nprocshared=4 mem=3GB #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 000052702 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 12 14 5 30 12 13 26 14 29 7 8 12 15 9 16 17 10 18 19 11 20 21 11 22 23 24 25 14 27 28 1.2283 1.2286 1.4014 0.972 1.3843 1.445 1.0158 1.3737 1.0139 1.5302 1.5304 1.4998 1.0986 1.5264 1.098 1.097 1.5264 1.0969 1.0981 1.5257 1.096 1.0969 1.5257 1.097 1.0959 1.0957 1.0971 1.5125 1.0939 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 12 13 3 3 14 7 7 7 8 8 12 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 1 1 4 4 4 4 14 14 27 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 30 13 26 26 14 29 29 8 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 6 6 14 27 28 27 28 28 5 13 13 100.3073 123.1708 119.4099 117.3887 115.7683 117.5021 126.577 111.4644 109.9301 107.736 109.93 108.7267 108.9874 111.6898 110.5279 110.0543 108.4963 109.5342 106.3839 111.692 110.1838 109.9434 109.3416 109.3185 106.2066 111.6529 109.6685 109.4008 109.6562 109.4319 106.9127 111.6591 109.3941 109.6497 109.4355 109.6553 106.9298 111.5735 109.6754 109.431 109.6652 109.4196 106.9641 125.8993 121.8396 112.2525 109.5002 108.084 109.908 109.6525 109.7679 109.9033 125.0384 123.2469 111.6641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 30 30 13 13 26 26 12 12 12 26 26 26 3 3 29 29 8 8 8 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 8 8 15 15 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 27 27 28 28 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 5 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 29 1 6 1 6 14 27 28 14 27 28 2 13 2 13 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 4 1 4 1 4 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 2 5 2 5 2 5 -142.4884 33.3188 -0.0071 178.9322 -177.9433 0.9959 -89.9898 150.6068 30.6634 87.9854 -31.418 -151.3613 0.0054 -177.4712 -175.3626 7.1608 54.0253 -66.8716 175.9137 176.1778 55.2809 -61.9337 -65.1807 173.9224 56.7077 -54.0113 -175.7463 67.528 -176.164 62.101 -54.6247 64.6038 -57.1312 -173.8569 -31.5258 149.4857 91.5331 -87.4554 -149.3943 31.6171 -54.374 -176.1255 66.9115 67.6985 -54.053 -171.016 -176.5615 61.6869 -55.276 54.3464 -66.9432 176.0879 176.566 55.2764 -61.6925 -67.5536 171.1568 54.188 54.5385 176.2533 -66.7 176.2972 -61.988 55.0586 -66.7289 54.9859 172.0325 -54.5268 -176.2475 66.7184 66.7388 -54.9819 -172.016 -176.2651 62.0143 -55.0199 -0.0094 177.5202 118.4236 -64.0468 -120.7478 56.7818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6118 LenP2D= 20425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.69D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00579 0.00591 0.00598 0.00695 0.00733 0.00954 0.01344 0.01476 0.01935 0.02016 0.02189 0.02429 0.03719 0.03833 0.03972 0.04016 0.04089 0.04248 0.04847 0.04888 0.04920 0.05295 0.05537 0.05562 0.05658 0.06050 0.06517 0.06692 0.08072 0.08097 0.08148 0.08179 0.08191 0.08455 0.08557 0.09699 0.12056 0.12091 0.13154 0.14066 0.15209 0.15963 0.16096 0.17366 0.18717 0.21050 0.22011 0.22280 0.23594 0.24771 0.25374 0.26184 0.27666 0.28050 0.28367 0.29082 0.29606 0.29742 0.30117 0.30663 0.33324 0.33840 0.33889 0.33916 0.34006 0.34019 0.34025 0.34039 0.34090 0.34131 0.34152 0.34214 0.34417 0.34472 0.39340 0.43534 0.45104 0.45635 0.48367 0.52314 0.53133 0.85268 0.89950 RFO step: Lambda=-1.01110224D-06. 1 2 3 0.00201549 0.00000748 0.00000000 0.00000478 0.00000339 0.00000339 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.40242 2.42396 2.71704 1.91166 2.62676 2.76372 1.93279 2.57938 1.92464 2.93371 2.94640 2.89246 2.10053 2.92247 2.09169 2.09281 2.92155 2.09296 2.09298 2.92420 2.09216 2.09806 2.92308 2.09774 2.09223 2.09222 2.09657 2.88527 2.09535 2.08880 1.76222 2.12284 2.10541 2.04393 2.06166 1.95968 2.25854 1.92714 1.93278 1.89596 1.90578 1.88885 1.91275 1.94543 1.88594 1.91731 1.92412 1.92427 1.86468 1.94290 1.91987 1.88570 1.92542 1.91718 1.87096 1.94724 1.91282 1.91062 1.92437 1.90422 1.86260 1.94308 1.91050 1.91321 1.90707 1.92515 1.86305 1.93790 1.92325 1.90575 1.92400 1.90492 1.86645 2.12205 2.14268 2.01827 1.91443 1.93851 1.86650 1.88685 1.97439 1.88365 2.08069 2.15671 2.04545 0.00827 -3.05419 -0.07837 3.04328 -3.05639 0.06526 -2.22711 1.97134 -0.07987 0.75642 -1.32833 2.90365 -0.00850 3.10627 3.03827 -0.13014 0.96541 -1.15136 3.10360 3.07844 0.96167 -1.06655 -1.10334 3.06308 1.03485 -0.97106 -3.11079 1.13540 -3.10008 1.04337 -0.99362 1.10202 -1.03770 -3.07470 -0.88826 2.27353 1.23736 -1.88403 -2.97964 0.18216 -0.96927 -3.10569 1.14021 1.12511 -1.01131 -3.04859 -3.10346 1.04330 -0.99397 0.97804 -1.13226 3.11293 3.11457 1.00427 -1.03372 -1.10983 3.06306 1.02507 0.96304 3.09989 -1.13816 3.09281 -1.05352 0.99162 -1.15018 0.98668 3.03181 -0.96778 -3.10420 1.13391 1.14453 -0.99189 -3.03697 -3.09577 1.05099 -0.99408 -0.71824 2.45145 1.39790 -1.71559 -2.80039 0.36931 -0.00003 0.00025 0.00031 0.00027 0.00006 0.00019 -0.00001 0.00018 0.00003 0.00004 -0.00014 0.00016 0.00000 0.00006 0.00000 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00008 -0.00004 0.00006 -0.00025 -0.00010 0.00003 0.00007 0.00001 -0.00008 0.00007 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00004 0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00012 0.00002 -0.00014 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00007 0.00004 0.00008 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00008 -0.00007 -0.00025 0.00001 0.00004 0.00002 0.00004 0.00000 0.00000 0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00004 0.00019 0.00006 0.00006 -0.00011 0.00017 -0.00011 0.00012 -0.00005 0.00005 -0.00010 0.00006 -0.00003 0.00007 0.00002 0.00007 0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 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0.00000 0.00020 0.00001 0.00000 0.00012 0.00009 0.00008 0.00006 0.00006 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00002 -0.00029 -0.00008 0.00012 -0.00079 -0.00050 0.00013 0.00029 -0.00005 -0.00018 0.00064 0.00029 -0.00040 0.00020 -0.00007 0.00034 -0.00036 0.00006 -0.00022 -0.00017 0.00007 0.00010 0.00016 0.00006 0.00018 0.00001 -0.00008 -0.00013 -0.00005 -0.00011 -0.00001 -0.00003 0.00006 0.00002 0.00008 0.00011 0.00001 -0.00012 0.00004 -0.00009 0.00006 0.00014 -0.00001 -0.00003 -0.00014 0.00004 0.00001 -0.00024 0.00013 0.00011 0.00004 0.00013 0.00019 -0.00023 -0.00030 0.00019 0.00040 0.00013 -0.00049 -0.00009 -0.00504 -0.00066 -0.00039 -0.00007 0.00020 0.00120 0.00137 0.00097 0.00062 0.00079 0.00039 0.00048 0.00196 0.00637 0.00784 -0.00027 -0.00025 -0.00021 -0.00042 -0.00040 -0.00037 -0.00098 -0.00096 -0.00093 0.00040 0.00033 0.00028 0.00076 0.00069 0.00064 0.00102 0.00095 0.00090 0.00008 -0.00019 0.00014 -0.00013 0.00031 0.00004 0.00029 0.00030 0.00022 0.00010 0.00011 0.00003 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2.25928 1.92738 1.93243 1.89607 1.90577 1.88916 1.91247 1.94551 1.88578 1.91716 1.92416 1.92434 1.86479 1.94295 1.92002 1.88573 1.92533 1.91710 1.87090 1.94712 1.91279 1.91061 1.92443 1.90424 1.86266 1.94322 1.91050 1.91310 1.90708 1.92507 1.86309 1.93802 1.92325 1.90572 1.92389 1.90495 1.86646 2.12182 2.14283 2.01837 1.91449 1.93855 1.86670 1.88657 1.97418 1.88386 2.08112 2.15681 2.04495 0.00895 -3.05996 -0.07903 3.04365 -3.05654 0.06614 -2.22612 1.97262 -0.07898 0.75691 -1.32754 2.90405 -0.00833 3.10772 3.04612 -0.12101 0.96520 -1.15157 3.10343 3.07815 0.96139 -1.06680 -1.10413 3.06229 1.03410 -0.97070 -3.11044 1.13572 -3.09943 1.04401 -0.99302 1.10284 -1.03690 -3.07393 -0.88792 2.27283 1.23777 -1.88466 -2.97902 0.18173 -0.96903 -3.10542 1.14042 1.12524 -1.01116 -3.04850 -3.10313 1.04366 -0.99368 0.97771 -1.13270 3.11252 3.11440 1.00399 -1.03398 -1.11018 3.06260 1.02463 0.96290 3.09970 -1.13838 3.09261 -1.05378 0.99133 -1.15025 0.98654 3.03166 -0.96765 -3.10407 1.13408 1.14476 -0.99166 -3.03669 -3.09553 1.05123 -0.99380 -0.72243 2.44592 1.39362 -1.72122 -2.80473 0.36362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000057 0.009452 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574471e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 12 14 5 30 12 13 26 14 29 7 8 12 15 9 16 17 10 18 19 11 20 21 11 22 23 24 25 14 27 28 1.2713 1.2827 1.4378 1.0116 1.39 1.4625 1.0228 1.3649 1.0185 1.5525 1.5592 1.5306 1.1116 1.5465 1.1069 1.1075 1.546 1.1075 1.1076 1.5474 1.1071 1.1102 1.5468 1.1101 1.1072 1.1072 1.1095 1.5268 1.1088 1.1053 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 12 13 3 3 14 7 7 7 8 8 12 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 1 1 4 4 4 4 14 14 27 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 30 13 26 26 14 29 29 8 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 6 6 14 27 28 27 28 28 5 13 13 100.9679 121.6295 120.6309 117.1083 118.1244 112.2812 129.4047 110.4171 110.74 108.6307 109.1931 108.2231 109.5927 111.4647 108.0561 109.8537 110.2442 110.2525 106.8382 111.3199 110.0007 108.0426 110.3187 109.8462 107.1982 111.5684 109.5964 109.4702 110.2583 109.1036 106.7189 111.3306 109.4636 109.6189 109.2668 110.3031 106.7451 111.0335 110.1943 109.1916 110.2372 109.144 106.94 121.5845 122.7667 115.6384 109.6885 111.0687 106.9425 108.1086 113.1244 107.9251 119.2147 123.5702 117.1959 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D75 D76 D77 D78 D79 D80 D81 30 30 13 13 26 26 12 12 12 26 26 26 3 3 29 29 8 8 8 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 8 8 15 15 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 27 27 28 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 5 5 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 29 1 6 1 6 14 27 28 14 27 28 2 13 2 13 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 4 1 4 1 4 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 2 5 2 5 2 0.4736 -174.992 -4.4904 174.3669 -175.1184 3.7389 -127.6038 112.9494 -4.5761 43.3394 -76.1075 166.3671 -0.4869 177.9761 174.0803 -7.4567 55.314 -65.9681 177.8233 176.3818 55.0997 -61.1089 -63.2165 175.5014 59.2928 -55.6377 -178.235 65.0538 -177.6217 59.781 -56.9302 63.1414 -59.4559 -176.1671 -50.8938 130.2639 70.8953 -107.947 -170.7208 10.4369 -55.5353 -177.9431 65.3293 64.4639 -57.9439 -174.6714 -177.8152 59.777 -56.9506 56.0374 -64.8738 178.358 178.4514 57.5403 -59.2279 -63.5887 175.5002 58.732 55.1779 177.6108 -65.2116 177.2049 -60.3621 56.8154 -65.9006 56.5324 173.7099 -55.4496 -177.8576 64.9681 65.5768 -56.8312 -174.0054 -177.3744 60.2175 -56.9567 -41.1523 140.4577 80.094 -98.2959 -160.4503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663301 0.000000 5.482377 2.700499 0.000000 2.327868 2.689379 4.764211 0.000000 4.527698 2.309680 1.401390 3.635934 0.000000 2.387823 4.269095 6.737622 2.395437 5.796328 0.000000 2.779358 5.585028 7.917381 3.656087 6.949719 1.530235 0.000000 3.219438 4.088213 6.740656 3.166716 6.066351 1.530352 2.529314 0.000000 4.258349 6.699925 9.189640 4.880176 8.280261 2.529420 1.526389 2.951676 0.000000 4.557086 5.517643 8.200123 4.526167 7.555968 2.529566 2.951640 1.526409 2.523369 0.000000 4.769792 6.583293 9.187852 5.298516 8.467261 2.955010 2.525107 2.525246 1.525690 1.525726 0.000000 1.228281 3.312938 5.497616 1.384303 4.476508 1.499794 2.481055 2.481149 3.844407 3.844515 4.319217 0.000000 2.903069 2.415569 3.683969 1.444992 2.389339 3.777610 4.908228 4.465492 6.237508 5.896391 6.672707 2.488610 0.000000 3.534921 1.228631 2.350487 2.415558 1.373712 4.493857 5.732550 4.714095 6.997708 6.193083 7.137477 3.271749 1.512536 0.000000 3.210930 4.651186 7.101290 2.474917 6.077518 1.098623 2.138423 2.151397 2.785829 2.795970 3.343982 2.128039 3.900228 4.779924 0.000000 2.527092 5.617996 7.823482 4.048808 6.950910 2.173838 1.097994 2.839389 2.144488 3.382085 2.813658 2.698472 5.138748 5.805658 3.058498 0.000000 2.956610 6.041433 8.190770 3.789200 7.095746 2.167085 1.096990 3.478671 2.157083 3.940235 3.469738 2.743666 4.918488 5.970954 2.448573 1.757408 0.000000 3.641748 3.443452 6.143905 2.947922 5.550046 2.168765 3.479527 1.096901 3.939566 2.154572 3.468178 2.747029 4.141483 4.190304 2.468672 3.844168 4.309803 0.000000 3.021147 3.992097 6.522079 3.565729 5.984153 2.166642 2.836448 1.098143 3.386604 2.155201 2.824681 2.684434 4.670689 4.707591 3.062822 2.707512 3.837905 1.755419 0.000000 4.827927 7.602469 10.011567 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85925 0.97078 0.83684 1.30532 1.04254 1.06201 0.43197 0.34547 0.23800 1.13249 0.85920 0.97647 0.83851 1.24732 1.08549 1.06110 0.40562 0.24162 0.36028 1.13253 0.85916 0.97098 0.93259 1.00744 1.14100 1.24082 0.20925 0.38506 0.44930 1.15913 0.83116 0.82407 0.68892 0.95805 1.15270 1.01687 0.10005 0.41192 0.20231 1.15920 0.83110 0.83814 0.68405 0.95949 0.94980 1.16597 0.17490 0.16952 0.40804 1.17422 0.81402 0.72516 0.58413 0.87912 0.88424 0.90524 0.04760 0.03812 0.14034 1.17424 0.81420 0.72263 0.62170 0.85904 0.89946 0.92430 0.05557 0.16830 0.21478 1.17425 0.81418 0.72416 0.61773 0.89374 0.85796 0.92901 0.11267 0.08932 0.23426 1.17425 0.81423 0.72390 0.60410 0.88718 0.87842 0.91328 0.12345 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-16.2291 -8.1113 4.0121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866073 0.000000 5.971877 2.672923 0.000000 2.323680 2.875522 4.773450 0.000000 4.649292 2.284190 1.437795 3.596639 0.000000 2.462788 4.966280 6.846146 2.473085 5.763987 0.000000 2.992826 6.355086 8.223740 3.636255 7.039336 1.552454 0.000000 3.120965 5.427549 6.986230 3.445298 6.073748 1.559167 2.555373 0.000000 4.447166 7.415895 9.402772 4.915354 8.318883 2.561032 1.546505 2.983407 0.000000 4.535695 6.635154 8.341271 4.773162 7.518666 2.563976 2.986023 1.546019 2.550564 0.000000 4.845336 7.726093 9.500852 5.465623 8.532500 3.001001 2.558447 2.553938 1.547421 1.546827 0.000000 1.271306 4.132580 5.740144 1.390023 4.512360 1.530622 2.536905 2.518520 3.912838 3.900231 4.394441 0.000000 2.828970 2.478389 3.795322 1.462495 2.469659 3.850098 4.907643 4.675592 6.285886 6.104306 6.818444 2.490636 0.000000 4.032345 1.282706 2.404279 2.444315 1.364950 4.739511 6.034154 5.248150 7.272416 6.632741 7.608720 3.586837 1.526820 0.000000 3.341330 4.662459 6.858460 2.521888 5.886154 1.111553 2.179044 2.179562 2.816500 2.812518 3.381602 2.172417 3.984205 4.708907 0.000000 2.671271 6.806360 8.387030 4.018146 7.143095 2.168063 1.106875 2.817988 2.191228 3.395593 2.846528 2.715590 5.099334 6.297888 3.080968 0.000000 3.263777 6.407526 8.394211 3.645809 7.155321 2.191895 1.107466 3.517855 2.191777 3.991123 3.518837 2.792335 4.828017 6.081126 2.507809 1.778151 0.000000 3.457142 4.730745 6.186853 3.311276 5.434126 2.199758 3.517836 1.107547 3.991988 2.192257 3.516128 2.760021 4.413263 4.669651 2.510961 3.822861 4.362840 0.000000 2.826186 5.936678 7.155835 3.851435 6.179700 2.174257 2.811662 1.107559 3.379374 2.186207 2.828370 2.706151 4.882173 5.540616 3.082875 2.620916 3.820353 1.782905 0.000000 5.068884 8.382456 10.346507 5.766359 9.201619 3.516654 2.183094 3.985147 1.107123 3.512643 2.192402 4.712532 7.074085 8.171607 3.824983 2.512045 2.524249 5.036732 4.199759 0.000000 5.035588 7.291801 9.490804 5.004402 8.478973 2.845012 2.183788 3.404125 1.110244 2.833562 2.179837 4.261943 6.433990 7.326067 2.647211 3.102727 2.505718 4.237189 4.070116 1.779207 0.000000 5.112107 6.451701 8.384042 4.851890 7.652037 2.842236 3.400408 2.183151 2.833038 1.110076 2.181311 4.243888 6.242056 6.655070 2.636719 4.078382 4.227395 2.509899 3.099621 3.844317 2.664178 0.000000 5.203144 7.178134 8.653557 5.559294 7.939386 3.521216 3.990180 2.182986 3.513224 1.107163 2.192481 4.695964 6.797973 7.182547 3.819926 4.221518 5.038503 2.521670 2.511271 4.357836 3.843578 1.779405 0.000000 5.949161 8.597455 10.440465 6.453254 9.528593 4.003968 3.517830 3.514801 2.191605 2.191632 1.107154 5.452114 7.840251 8.576538 4.202801 3.857985 4.359105 4.358875 3.841178 2.537885 2.497145 2.501624 2.537761 0.000000 4.733315 8.170996 9.713658 5.804167 8.695901 3.413556 2.838363 2.830370 2.180395 2.179255 1.109455 4.574776 7.043144 7.897055 4.067740 2.678078 3.846739 3.837660 2.653526 2.500907 3.092183 3.092853 2.501228 1.781146 0.000000 3.238454 2.578322 4.908289 1.022787 3.942607 2.622504 3.883693 3.558275 4.940510 4.684941 5.489331 2.104040 2.132650 2.638120 2.229480 4.493896 3.879207 3.302844 4.216920 5.863556 4.810913 4.529262 5.493681 6.376971 6.005857 0.000000 3.497545 2.919868 4.288329 2.129380 3.029900 4.482833 5.340568 5.528976 6.741556 6.888547 7.472273 3.183512 1.108810 2.147800 4.504296 5.580554 5.030552 5.363352 5.777102 7.443386 6.815248 6.960527 7.670709 8.474963 7.737276 2.619685 0.000000 2.323810 3.369450 4.053040 2.074331 2.624187 4.030568 4.943677 4.725957 6.401634 6.234411 6.858435 2.518318 1.105345 2.208745 4.444126 4.889988 4.941999 4.558439 4.675841 7.116551 6.731425 6.559096 6.859700 7.932107 6.907180 2.980517 1.790439 0.000000 4.538774 3.252993 2.053042 3.990968 1.018477 6.045842 7.210249 6.322482 8.559708 7.826674 8.754535 4.683437 2.772076 2.159936 6.336033 7.159349 7.341059 5.771870 6.252169 9.380672 8.839395 8.092197 8.215720 9.792037 8.792872 4.540116 3.314683 2.506814 0.000000 6.105700 2.041231 1.011609 4.580862 1.908943 6.619076 8.052089 6.784004 9.140662 8.044403 9.255465 5.662843 3.804537 2.283439 6.476386 8.344862 8.209359 5.936180 7.106402 10.123334 9.117711 7.959314 8.384661 10.141302 9.578745 4.505072 4.274643 4.308747 2.793780 0.000000 1.6283929 0.2517885 0.2394464 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6067 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.84D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -686.407921510523 -685.993691957182 0.414229553341 -686.653339945846 -0.659647988663 -686.730257993992 -0.076918048146 -686.793410110675 -0.063152116683 -686.810524930838 -0.017114820163 -686.812971997361 -0.002447066523 -686.813074508592 -0.000102511230 -686.813081177861 -0.000006669269 -686.813338360391 -0.000257182530 -686.813337646027 0.000000714364 -686.813338771597 -0.000001125570 -686.813338812040 -0.000000040444 -686.813338832127 -0.000000020087 -686.813338832469 -0.000000000342 -686.813338832575 -0.000000000106 -686.813338832605 -0.000000000030 -686.813338832597 0.000000000008 -686.813338833 18 6.845723349576e+02 -3.459870336200e+03 1.161835700270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35097103e+00 -8.92912641e-01 -2.12564865e+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 30 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022796963 -0.024994656 0.043358076 -0.012566616 0.037905725 0.009419430 0.012377854 0.010272929 0.019501390 0.003854648 -0.014444151 -0.003473160 -0.017608813 -0.004335581 -0.010139553 -0.011482313 -0.003272254 0.000006155 -0.006071153 -0.003075944 0.003128789 0.002034811 0.009171919 0.000282578 -0.002552545 -0.001715955 -0.000791863 -0.000775866 0.002828608 0.000474713 -0.004502552 0.001766232 -0.000287334 -0.008713195 0.020941635 -0.038993222 -0.010196415 -0.002370557 -0.005863655 0.013809373 -0.025114792 -0.001982294 -0.001962376 0.001287910 -0.008744241 0.005084349 0.000762427 0.004313345 0.001959969 -0.006536877 -0.001482019 0.006011684 0.003253449 -0.002201929 0.001590841 -0.001547801 0.006131238 -0.005166408 -0.004721178 0.002617220 -0.002602375 -0.000462618 -0.008477614 -0.001672523 0.000158111 -0.008423401 0.000002583 0.007457028 0.001154296 -0.007421946 0.003000871 -0.000773682 0.000691557 0.000701958 0.007777222 -0.003070472 0.003020294 -0.000231823 0.004669743 -0.005825100 -0.006278524 -0.001716551 -0.006153760 0.003170958 -0.001878698 -0.010682486 0.002143657 0.025076440 0.012724617 -0.005334751 0.043358076 0.011113210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.852052808487 -686.852239921089 -0.000187112602 -686.852238428543 0.000001492546 -686.852240903888 -0.000002475346 -686.852457518879 -0.000216614990 -686.852457554614 -0.000000035735 -686.852457711939 -0.000000157325 -686.852457890599 -0.000000178660 -686.852457927522 -0.000000036923 -686.852457928886 -0.000000001364 -686.852457928934 -0.000000000048 -686.852457928936 -0.000000000002 -686.852457928936 0.000000000000 -686.852457929 13 6.835910434948e+02 -3.410953849705e+03 1.137481015017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824720 -18.762668 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85920 0.97179 0.85360 1.28327 1.05176 1.04525 0.45915 0.36372 0.26095 1.13253 0.85921 0.96980 0.87303 1.21538 1.10000 1.05702 0.46828 0.35397 0.30404 1.13255 0.85919 0.96926 0.92755 1.10587 1.09161 1.17068 0.40437 0.35555 0.35569 1.15917 0.83116 0.82650 0.70575 0.95373 1.13353 1.02176 0.11972 0.41173 0.21284 1.15927 0.83105 0.84370 0.69964 0.97927 1.01778 1.04871 0.20118 0.28386 0.24681 1.17431 0.81407 0.72355 0.60320 0.86088 0.87044 0.89632 0.04768 0.04153 0.13140 1.17429 0.81423 0.72253 0.63701 0.84483 0.88267 0.92982 0.05978 0.14765 0.22260 1.17431 0.81422 0.72327 0.63665 0.88664 0.86296 0.90320 0.12764 0.11957 0.18178 1.17430 0.81426 0.72291 0.62317 0.87938 0.87811 0.89580 0.12459 0.10741 0.17328 1.17430 0.81425 0.72331 0.62317 0.85259 0.88965 0.91102 0.05308 0.15424 0.19540 1.17430 0.81429 0.72349 0.62200 0.88799 0.86447 0.90015 0.13916 0.08223 0.17928 1.17459 0.81393 0.79101 0.27168 0.88529 0.75919 0.81952 0.08254 0.13707 0.04810 1.17422 0.81427 0.72856 0.66645 0.78679 0.90344 0.98211 0.05070 0.13522 0.20907 1.17450 0.81417 0.79152 0.21398 0.83816 0.84088 0.81520 0.06577 0.11069 0.04623 0.51581 0.28693 0.51011 0.25921 0.51499 0.28204 0.51521 0.27964 0.51095 0.26478 0.51463 0.28317 0.51374 0.29655 0.51354 0.29602 0.51455 0.28210 0.51525 0.28470 0.51297 0.29140 0.48810 0.18024 0.50774 0.23513 0.50066 0.23721 0.48561 0.16998 0.46102 0.15666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.281208 -0.333251 -0.372310 -0.375889 -0.311262 -0.163376 -0.435406 -0.430227 -0.393206 -0.391024 -0.387371 0.217067 -0.450814 0.288910 0.197259 0.230677 0.202973 0.205159 0.224265 0.202199 0.189713 0.190442 0.203353 0.200050 0.195627 0.331668 0.257124 0.262131 0.344409 0.382318 0.00000 -1.74623593e-01 -1.17279283e-01 -2.84337526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4438 -0.2981 -0.7227 0.8990 -82.5933 -85.3501 -88.2477 -8.1028 6.3972 3.6492 2.8037 0.0469 -2.8507 -8.1028 6.3972 3.6492 -32.7369 16.4267 43.0438 9.9925 -24.9041 33.2313 -1.0847 5.9247 4.5013 -6.2429 -5138.9024 -634.1244 -403.5371 -54.8326 206.7988 51.2467 11.3304 220.9659 14.3710 -876.5024 -852.8249 -175.6139 -51.2020 41.1548 3.2630 0 -686.8524579 4.431E-9 1.085E-4 2.0844915,0.0349049,-2.1193963,-6.0242688,4.7561675,2.7130549 C01 [X(C9H16N2O3)] -0.1746236 -0.1172793 -0.2843375 @ 0.000035286 0.000003133 -0.000042305 -0.000020869 0.000086556 -0.000242513 0.000451718 0.000176763 0.000285115 -0.000124290 0.000025846 -0.000160869 -0.000312586 -0.000221026 0.000152846 -0.000215114 0.000323631 0.000041970 -0.000005410 -0.000117121 0.000030726 0.000096316 -0.000170924 -0.000117255 -0.000075604 0.000025230 -0.000030226 -0.000052508 0.000026394 -0.000011894 0.000051526 0.000014099 0.000014673 0.000047990 -0.000097010 0.000127596 0.000138930 -0.000006536 0.000089722 -0.000049251 -0.000209650 -0.000059515 0.000054848 -0.000028669 0.000000804 0.000020605 0.000025690 0.000007627 0.000012816 0.000027575 -0.000012502 0.000016907 0.000041066 -0.000000593 -0.000003859 0.000003070 0.000034937 -0.000013772 0.000000887 0.000012990 0.000004483 0.000013969 0.000008124 0.000010051 0.000009962 0.000006465 0.000011473 0.000011141 0.000024778 -0.000006862 0.000034666 -0.000003996 -0.000001340 0.000008193 0.000006945 -0.000015689 0.000016033 0.000020399 0.000004250 0.000047053 -0.000002412 0.000024893 -0.000024479 0.000051605 0.000110085 -0.000046428 -0.000007259 -0.000195023 0.000000885 -0.000225983 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000052702 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11298.inp" -scrdir="/scratch/" chk=000052702-Freq.chk nprocshared=4 mem=3GB #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 000052702 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000606 0.000148 0.108348 0.031057 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.100021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.0293411595 172 400 172 54 54 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866073 0.000000 5.971876 2.672922 0.000000 2.323680 2.875522 4.773449 0.000000 4.649292 2.284189 1.437794 3.596639 0.000000 2.462788 4.966279 6.846146 2.473085 5.763987 0.000000 2.992826 6.355087 8.223741 3.636256 7.039337 1.552455 0.000000 3.120965 5.427549 6.986230 3.445298 6.073748 1.559167 2.555373 0.000000 4.447166 7.415895 9.402772 4.915354 8.318883 2.561033 1.546505 2.983407 0.000000 4.535695 6.635153 8.341270 4.773162 7.518666 2.563976 2.986024 1.546019 2.550564 0.000000 4.845336 7.726093 9.500852 5.465623 8.532500 3.001001 2.558446 2.553938 1.547421 1.546828 0.000000 1.271306 4.132580 5.740144 1.390024 4.512360 1.530621 2.536906 2.518520 3.912838 3.900231 4.394441 0.000000 2.828969 2.478389 3.795322 1.462495 2.469660 3.850097 4.907643 4.675591 6.285885 6.104305 6.818443 2.490635 0.000000 4.032344 1.282706 2.404279 2.444314 1.364950 4.739510 6.034154 5.248150 7.272416 6.632740 7.608720 3.586836 1.526820 0.000000 3.341331 4.662460 6.858460 2.521889 5.886154 1.111553 2.179044 2.179563 2.816500 2.812518 3.381602 2.172418 3.984205 4.708907 0.000000 2.671271 6.806360 8.387030 4.018146 7.143095 2.168064 1.106874 2.817988 2.191228 3.395593 2.846528 2.715590 5.099334 6.297887 3.080968 0.000000 3.263778 6.407527 8.394211 3.645810 7.155322 2.191895 1.107466 3.517855 2.191777 3.991123 3.518837 2.792336 4.828017 6.081126 2.507809 1.778151 0.000000 3.457143 4.730745 6.186853 3.311276 5.434127 2.199758 3.517836 1.107547 3.991988 2.192256 3.516127 2.760021 4.413263 4.669651 2.510961 3.822861 4.362840 0.000000 2.826186 5.936678 7.155835 3.851435 6.179700 2.174257 2.811662 1.107558 3.379373 2.186207 2.828370 2.706151 4.882172 5.540616 3.082875 2.620916 3.820353 1.782905 0.000000 5.068884 8.382456 10.346507 5.766359 9.201619 3.516654 2.183093 3.985147 1.107124 3.512644 2.192401 4.712532 7.074085 8.171606 3.824983 2.512044 2.524248 5.036732 4.199758 0.000000 5.035587 7.291801 9.490804 5.004403 8.478973 2.845012 2.183788 3.404125 1.110244 2.833562 2.179837 4.261943 6.433990 7.326067 2.647211 3.102727 2.505718 4.237188 4.070115 1.779207 0.000000 5.112108 6.451701 8.384043 4.851890 7.652037 2.842236 3.400409 2.183152 2.833038 1.110076 2.181312 4.243888 6.242056 6.655070 2.636719 4.078383 4.227395 2.509899 3.099621 3.844318 2.664178 0.000000 5.203145 7.178134 8.653557 5.559294 7.939386 3.521217 3.990180 2.182987 3.513224 1.107163 2.192481 4.695965 6.797973 7.182547 3.819926 4.221519 5.038503 2.521670 2.511271 4.357837 3.843578 1.779405 0.000000 5.949161 8.597455 10.440465 6.453255 9.528593 4.003968 3.517830 3.514801 2.191606 2.191632 1.107154 5.452114 7.840251 8.576538 4.202801 3.857986 4.359106 4.358875 3.841177 2.537886 2.497146 2.501625 2.537761 0.000000 4.733316 8.170997 9.713658 5.804167 8.695901 3.413557 2.838363 2.830370 2.180395 2.179256 1.109455 4.574777 7.043144 7.897055 4.067741 2.678078 3.846740 3.837660 2.653526 2.500907 3.092182 3.092854 2.501229 1.781145 0.000000 3.238454 2.578322 4.908289 1.022787 3.942607 2.622503 3.883694 3.558275 4.940509 4.684941 5.489331 2.104040 2.132650 2.638120 2.229480 4.493896 3.879208 3.302843 4.216919 5.863556 4.810913 4.529262 5.493681 6.376971 6.005857 0.000000 3.497544 2.919868 4.288328 2.129380 3.029900 4.482833 5.340569 5.528976 6.741556 6.888547 7.472274 3.183512 1.108810 2.147799 4.504296 5.580554 5.030553 5.363353 5.777101 7.443386 6.815248 6.960528 7.670710 8.474964 7.737277 2.619686 0.000000 2.323809 3.369449 4.053039 2.074331 2.624187 4.030568 4.943678 4.725957 6.401635 6.234411 6.858435 2.518318 1.105346 2.208744 4.444127 4.889988 4.942000 4.558439 4.675840 7.116551 6.731425 6.559096 6.859701 7.932107 6.907180 2.980517 1.790439 0.000000 4.538774 3.252993 2.053042 3.990967 1.018477 6.045842 7.210250 6.322482 8.559708 7.826675 8.754535 4.683437 2.772076 2.159936 6.336034 7.159349 7.341059 5.771871 6.252169 9.380672 8.839395 8.092198 8.215720 9.792038 8.792873 4.540117 3.314682 2.506813 0.000000 6.105700 2.041231 1.011609 4.580862 1.908943 6.619076 8.052090 6.784004 9.140662 8.044402 9.255465 5.662843 3.804538 2.283440 6.476386 8.344862 8.209360 5.936180 7.106402 10.123334 9.117711 7.959314 8.384661 10.141302 9.578745 4.505072 4.274643 4.308747 2.793780 0.000000 C9H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,9,10,7,8,13,6,14,12,4,5,2,1,3/E:(2,3)(4,5)/CRV:8.3,9.3,12.1,13.1/rA:30O1O1ONNCCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s1s4s6;s4;s2s5s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6283930 0.2517885 0.2394464 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6067 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.84D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -686.483494864943 -686.227324719242 0.256170145700 -686.732063087008 -0.504738367765 -686.815901476606 -0.083838389599 -686.845966900310 -0.030065423703 -686.851129415597 -0.005162515287 -686.852258647260 -0.001129231663 -686.852375212043 -0.000116564783 -686.852385686556 -0.000010474513 -686.852377289507 0.000008397050 -686.852376514872 0.000000774634 -686.852377696228 -0.000001181356 -686.852377704282 -0.000000008054 -686.852377764291 -0.000000060009 -686.852377766694 -0.000000002403 -686.852377767133 -0.000000000439 -686.852377767164 -0.000000000031 -686.852377767193 -0.000000000028 -686.852377767 18 6.835913084687e+02 -3.410954114228e+03 1.137481086832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.50D+02 5.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 2.71D+01 1.49D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 6.73D-02 3.54D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 3.22D-05 5.74D-04. 53 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 3.44D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 4.09D-13 7.63D-08. 1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 1.68D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.808 -4.702 105.771 4.228 5.664 103.453 209.367 -12.244 175.522 10.653 32.854 218.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.900S 2017-05-18T08:43:56.000+02:00 -18.82472 -18.76266 -18.73302 -14.09931 -14.03448 -10.02686 -10.00005 -9.96235 -9.91289 -9.89425 -9.89117 -9.89019 -9.88989 -9.88840 -1.03030 -0.95402 -0.94523 -0.85103 -0.81272 -0.75526 -0.69640 -0.66719 -0.66532 -0.60378 -0.56420 -0.54622 -0.53730 -0.50984 -0.49537 -0.47728 -0.45658 -0.43424 -0.42033 -0.41159 -0.39219 -0.38676 -0.38491 -0.36874 -0.36413 -0.35390 -0.35067 -0.33664 -0.33138 -0.31174 -0.30528 -0.30133 -0.29707 -0.27461 -0.26761 -0.25856 -0.24539 -0.22288 -0.21312 -0.20345 -0.04739 -0.02559 -0.00943 0.04438 0.05804 0.08422 0.09220 0.09955 0.10475 0.10688 0.11943 0.12910 0.12970 0.13504 0.13931 0.14272 0.15961 0.16662 0.18090 0.18310 0.19323 0.19721 0.19970 0.20118 0.20680 0.21259 0.21831 0.22131 0.23232 0.25066 0.27487 0.28789 0.28941 0.29725 0.30864 0.31197 0.32125 0.32979 0.33764 0.35277 0.35706 0.36831 0.37110 0.38493 0.39079 0.40801 0.43193 0.43565 0.44732 0.45410 0.46593 0.47342 0.48565 0.49241 0.49959 0.51040 0.51250 0.52887 0.57198 0.57939 0.60746 0.61460 0.65467 0.66749 0.69996 0.71095 0.72347 0.75001 0.75240 0.76191 0.78481 0.79763 0.82885 0.83783 0.86359 0.87726 0.90219 0.94717 0.94940 0.95752 0.96316 0.97146 1.00094 1.00542 1.03400 1.05963 1.09631 1.11140 1.11549 1.12875 1.15390 1.17753 1.18523 1.19261 1.21937 1.22947 1.27591 1.37086 1.37682 1.43991 1.47181 1.57811 1.64043 1.72887 22.39155 22.42096 22.53934 22.57766 22.60002 22.62758 22.67069 22.67677 22.68308 31.39386 31.47223 41.42482 41.51926 41.57152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.281174 -0.333236 -0.372300 -0.375842 -0.311353 -0.163457 -0.435447 -0.429929 -0.393006 -0.391012 -0.387501 0.216873 -0.450817 0.288964 0.197277 0.230658 0.202989 0.205138 0.224175 0.202186 0.189661 0.190411 0.203355 0.200054 0.195623 0.331679 0.257110 0.262156 0.344439 0.382326 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.281174 -0.333236 0.010025 -0.044163 0.033086 0.033819 -0.001799 -0.000617 -0.001159 0.002754 0.008176 0.216873 0.068449 0.288964 0.00000 1.49898314e-01 -9.03990529e-02 3.07323684e-01 1.53807599e+02 -4.70204814e+00 1.05771033e+02 4.22753824e+00 5.66366716e+00 1.03453356e+02 -37.1260 -12.5015 -6.2221 -0.0007 -0.0006 0.0004 13.2542 20.8186 41.3699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.1685 6.9645 39.4301 56.2552 93.7300 148.3690 200.7684 209.0788 217.3898 245.4059 256.7916 293.0704 313.7630 350.8046 381.2304 414.6754 429.0999 472.9153 491.0218 509.7114 597.6669 607.1408 682.6974 705.8348 751.4348 786.8169 793.6089 844.4095 881.9141 891.1421 914.0977 921.8924 926.9086 977.9657 994.7141 1029.2963 1047.5245 1054.7397 1069.0912 1087.2573 1112.4304 1145.5850 1177.1551 1188.1268 1197.6861 1246.0896 1249.1616 1252.7539 1267.1098 1295.5472 1312.1187 1321.3452 1331.5158 1335.4750 1340.0332 1348.8024 1359.8804 1369.3533 1454.2801 1461.3891 1463.0153 1464.7227 1471.8659 1477.5184 1479.1056 1503.4357 1572.8559 1608.8450 2954.7739 2963.8172 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