Gaussian 09 GINC-KIMIK2028 CBGUSER 000145677 EM64L-G09RevD.01 21-Jul-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 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16066.inp" -scrdir="/scratch/" chk=000145677.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145677 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 5 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 9 10 6 9 10 8 21 22 6 7 13 14 15 16 8 17 18 19 20 11 12 23 24 25 26 27 28 1.2346 1.2326 1.4372 1.4302 1.4312 1.458 1.0191 1.0191 1.5261 1.5336 1.0953 1.0977 1.0975 1.0929 1.5302 1.0976 1.0975 1.0954 1.0957 1.5086 1.5134 1.0926 1.0958 1.0926 1.0931 1.0956 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 8 21 6 6 6 7 7 13 3 3 3 5 5 15 5 5 5 8 8 17 4 4 4 7 7 19 1 1 3 2 2 3 9 9 9 23 23 24 10 10 10 26 26 27 3 3 3 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 9 10 10 21 22 22 7 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 11 11 3 12 12 23 24 25 24 25 25 26 27 28 27 28 28 119.935 120.1271 119.9379 109.6433 109.3921 106.3247 112.3995 110.8388 109.1456 109.3499 108.9659 105.9181 112.578 108.2064 111.7298 108.2654 110.444 105.2669 113.0229 108.9025 109.1721 109.4784 109.2408 106.835 111.9578 108.8357 109.0521 109.6994 109.7561 107.4266 123.2531 118.748 117.9978 126.3589 118.4829 115.1245 110.9173 108.5941 110.9018 106.9148 112.3811 106.899 110.3094 108.7083 112.1278 107.4775 111.0402 106.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 21 21 21 22 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 5 15 16 5 15 16 1 11 1 11 2 12 2 12 7 19 20 7 19 20 3 15 16 3 15 16 3 15 16 8 17 18 8 17 18 8 17 18 4 19 20 4 19 20 4 19 20 23 24 25 23 24 25 26 27 28 26 27 28 89.9979 -29.6116 -145.0465 -89.9932 150.3973 34.9625 0.0055 -179.603 179.9965 0.388 -179.9989 -2.1586 0.0101 177.8503 -60.1498 178.4143 61.5055 -176.384 62.1801 -54.7287 -179.1683 -59.5931 55.1759 58.1246 177.6998 -67.5312 -58.1574 61.4178 176.1868 177.736 -60.3615 55.9442 -58.7221 63.1804 179.4861 56.6221 178.5246 -65.1697 179.2266 -59.8363 57.9767 57.648 178.5852 -63.6018 -59.0202 61.9169 179.7299 -117.136 0.0715 117.2509 62.4906 179.6981 -63.1225 109.7055 -7.9035 -125.9788 -68.3157 174.0752 55.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5061 LenP2D= 17087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00325 0.00371 0.00417 0.00598 0.00658 0.01129 0.01247 0.01270 0.01331 0.02526 0.03436 0.03528 0.03624 0.03867 0.04331 0.04439 0.04816 0.04868 0.05393 0.05614 0.06867 0.07061 0.07502 0.07563 0.08182 0.08331 0.09299 0.09654 0.12085 0.12215 0.12760 0.12969 0.15810 0.15993 0.16002 0.16007 0.16087 0.16314 0.16387 0.16877 0.21575 0.21935 0.22013 0.22289 0.24890 0.24937 0.25054 0.25146 0.29090 0.29122 0.29835 0.30237 0.31488 0.33378 0.33890 0.33938 0.33964 0.34033 0.34114 0.34181 0.34201 0.34215 0.34239 0.34464 0.34497 0.34655 0.35012 0.35353 0.37082 0.38351 0.40607 0.43814 0.44486 0.50213 0.66877 0.85514 0.89771 RFO step: Lambda=-3.12065319D-06. 1 2 3 0.00248398 0.00000458 0.00000000 0.00000583 0.00000462 0.00000462 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 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 2.38624 2.38664 2.82745 2.72784 2.69071 2.78622 1.93636 1.93449 2.91781 2.91835 2.09665 2.09016 2.08396 2.08206 2.91588 2.10084 2.09165 2.09153 2.11583 2.86197 2.88923 2.08417 2.08084 2.08316 2.08948 2.07839 2.08537 2.00192 2.10713 2.17306 1.99266 2.00553 1.95580 1.94925 1.92065 1.89314 1.91498 1.91618 1.86774 1.97095 1.86809 1.90235 1.90130 1.93234 1.88594 1.96459 1.91336 1.92853 1.90389 1.88878 1.86160 1.93299 1.88505 1.99026 1.89752 1.89542 1.85936 2.06432 2.12033 2.09850 2.14312 2.09815 2.04181 1.94573 1.87025 1.95250 1.92383 1.84372 1.92879 1.94271 1.86984 1.96685 1.89206 1.88560 1.90534 1.49382 -0.59839 -2.63406 -1.60023 2.59074 0.55507 -0.00302 3.13007 3.08899 -0.06111 3.09796 -0.05905 0.00878 3.13495 -1.09556 3.11156 1.04856 2.89296 0.81690 -1.24611 3.10495 -1.10522 0.96632 0.97364 3.04666 -1.16499 -1.06419 1.00883 3.08037 3.10183 -1.05892 0.98796 -1.04680 1.07564 3.12251 1.00121 3.12365 -1.11266 3.12134 -1.09333 0.92314 0.99352 3.06203 -1.20468 -1.02542 1.04310 3.05957 -2.07063 0.03578 2.15234 1.07974 -3.09704 -0.98047 1.92990 -0.13578 -2.23171 -1.19669 3.02081 0.92488 0.00036 -0.00022 -0.00012 -0.00004 0.00016 0.00049 0.00011 0.00006 0.00001 0.00005 0.00005 0.00000 -0.00009 0.00006 0.00001 0.00000 -0.00006 0.00006 -0.00008 -0.00014 -0.00042 -0.00011 0.00000 -0.00002 -0.00003 0.00001 -0.00008 -0.00002 0.00000 0.00002 -0.00009 -0.00012 0.00011 -0.00008 -0.00001 0.00000 0.00006 0.00003 0.00001 -0.00005 -0.00003 -0.00004 0.00002 0.00004 0.00006 0.00006 -0.00003 0.00005 0.00000 -0.00011 0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00008 0.00002 -0.00017 0.00006 0.00011 0.00007 0.00003 -0.00009 -0.00008 -0.00003 -0.00016 0.00021 -0.00008 0.00016 -0.00027 -0.00006 -0.00005 0.00019 0.00005 0.00016 0.00000 0.00002 -0.00001 0.00005 0.00007 0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00013 0.00007 -0.00008 0.00012 -0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00007 0.00000 -0.00005 0.00006 -0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00003 0.00007 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00006 -0.00013 0.00006 0.00014 -0.00018 0.00001 0.00009 0.00017 0.00013 0.00000 -0.00002 -0.00006 -0.00019 0.00016 0.00004 0.00035 -0.00018 -0.00012 0.00078 0.00020 0.00017 -0.00003 -0.00007 -0.00010 -0.00014 -0.00018 -0.00012 -0.00012 -0.00003 -0.00011 -0.00001 -0.00031 -0.00046 -0.00064 -0.00010 -0.00025 0.00012 -0.00002 -0.00011 -0.00014 -0.00038 0.00032 0.00001 -0.00162 -0.00130 -0.00059 -0.00031 -0.00014 -0.00016 0.00014 0.00009 0.00041 -0.00055 -0.00045 -0.00032 0.00029 0.00024 0.00084 0.00022 -0.00013 0.00003 0.00006 -0.00039 0.00021 -0.00082 -0.00011 -0.00039 0.00008 0.00069 0.00062 -0.00035 0.00003 0.00028 0.00007 -0.00033 0.00027 -0.00010 0.00047 -0.00075 0.00124 -0.00140 0.00057 -0.00063 0.00017 -0.00013 0.00038 -0.00030 0.00056 -0.00052 -0.00025 -0.00083 0.00060 0.00087 0.00030 -0.00032 0.00165 -0.00149 0.00049 -0.00197 0.00234 -0.00072 0.00359 0.00656 0.00701 0.00655 0.01030 0.01075 0.01029 0.00004 -0.00067 0.00067 0.00017 -0.00054 0.00081 -0.00015 -0.00086 0.00048 0.00094 0.00108 0.00127 0.00065 0.00078 0.00097 0.00128 0.00142 0.00161 0.00034 -0.00023 0.00092 0.00031 -0.00026 0.00089 0.00025 -0.00032 0.00082 -0.00161 0.00016 0.00071 -0.00365 -0.00188 -0.00133 0.00257 0.00236 0.00163 -0.00162 -0.00183 -0.00256 0.00031 -0.00016 -0.00032 0.00016 0.00040 0.00088 0.00019 0.00011 0.00019 0.00026 0.00022 0.00012 -0.00005 0.00031 0.00006 0.00007 -0.00003 0.00018 0.00012 0.00008 -0.00039 -0.00015 0.00018 -0.00006 0.00002 0.00010 -0.00006 0.00048 -0.00039 -0.00013 0.00028 -0.00006 0.00022 -0.00015 0.00001 -0.00021 0.00026 -0.00003 0.00013 0.00016 0.00006 -0.00036 -0.00019 0.00007 0.00028 0.00008 0.00014 0.00030 0.00003 -0.00063 0.00006 0.00027 -0.00006 -0.00014 0.00001 -0.00010 0.00002 -0.00016 0.00019 -0.00004 -0.00008 0.00064 -0.00055 -0.00053 -0.00002 -0.00051 0.00088 -0.00039 0.00061 -0.00081 -0.00013 -0.00037 0.00078 -0.00026 0.00088 0.00088 0.00098 0.00081 0.00172 0.00182 0.00165 0.00043 0.00024 -0.00046 -0.00065 -0.00129 -0.00114 -0.00037 -0.00022 -0.00597 -0.00610 -0.00599 -0.00653 -0.00666 -0.00655 0.00101 0.00106 0.00132 0.00077 0.00082 0.00108 0.00073 0.00078 0.00104 -0.00011 0.00008 0.00042 -0.00002 0.00018 0.00052 0.00028 0.00047 0.00081 -0.00023 -0.00015 -0.00017 -0.00049 -0.00040 -0.00043 -0.00024 -0.00015 -0.00018 -0.00017 0.00058 0.00101 0.00003 0.00078 0.00121 0.00137 0.00097 0.00018 0.00123 0.00082 0.00003 0.00047 -0.00011 0.00002 -0.00002 0.00028 0.00165 0.00039 0.00028 0.00016 0.00019 0.00012 -0.00002 -0.00023 0.00019 -0.00006 0.00005 -0.00014 0.00016 -0.00020 -0.00037 -0.00104 -0.00025 -0.00007 0.00006 0.00001 -0.00001 -0.00019 0.00010 -0.00007 -0.00012 -0.00132 -0.00134 -0.00034 -0.00046 -0.00013 -0.00037 0.00040 0.00005 0.00055 -0.00039 -0.00039 -0.00069 0.00009 0.00031 0.00112 0.00030 0.00001 0.00033 0.00009 -0.00102 0.00026 -0.00055 -0.00017 -0.00054 0.00009 0.00059 0.00063 -0.00049 0.00024 0.00026 0.00000 0.00032 -0.00027 -0.00063 0.00045 -0.00126 0.00212 -0.00179 0.00117 -0.00144 0.00004 -0.00050 0.00116 -0.00056 0.00145 0.00035 0.00073 -0.00002 0.00233 0.00270 0.00195 0.00011 0.00189 -0.00195 -0.00016 -0.00326 0.00120 -0.00109 0.00337 0.00058 0.00090 0.00055 0.00377 0.00409 0.00374 0.00105 0.00038 0.00199 0.00095 0.00028 0.00189 0.00058 -0.00009 0.00152 0.00083 0.00116 0.00169 0.00063 0.00096 0.00149 0.00156 0.00189 0.00242 0.00010 -0.00037 0.00074 -0.00018 -0.00066 0.00046 0.00001 -0.00047 0.00065 -0.00178 0.00074 0.00172 -0.00362 -0.00110 -0.00012 0.00394 0.00333 0.00181 -0.00039 -0.00101 -0.00253 2.38671 2.38653 2.82748 2.72782 2.69099 2.78787 1.93674 1.93477 2.91798 2.91854 2.09677 2.09014 2.08372 2.08225 2.91582 2.10089 2.09151 2.09170 2.11563 2.86160 2.88819 2.08392 2.08077 2.08322 2.08949 2.07837 2.08517 2.00202 2.10706 2.17294 1.99134 2.00418 1.95547 1.94879 1.92051 1.89277 1.91538 1.91623 1.86828 1.97056 1.86770 1.90166 1.90140 1.93264 1.88705 1.96490 1.91338 1.92886 1.90398 1.88777 1.86186 1.93244 1.88488 1.98973 1.89761 1.89601 1.85999 2.06383 2.12057 2.09876 2.14312 2.09847 2.04154 1.94510 1.87070 1.95124 1.92595 1.84193 1.92996 1.94127 1.86987 1.96635 1.89322 1.88504 1.90679 1.49417 -0.59766 -2.63408 -1.59791 2.59344 0.55702 -0.00291 3.13197 3.08704 -0.06127 3.09470 -0.05785 0.00769 3.13832 -1.09498 3.11246 1.04910 2.89674 0.82099 -1.24237 3.10600 -1.10484 0.96831 0.97459 3.04694 -1.16310 -1.06361 1.00874 3.08189 3.10266 -1.05776 0.98965 -1.04617 1.07660 3.12400 1.00277 3.12554 -1.11024 3.12144 -1.09371 0.92388 0.99334 3.06138 -1.20422 -1.02541 1.04263 3.06021 -2.07242 0.03651 2.15407 1.07612 -3.09814 -0.98059 1.93385 -0.13246 -2.22990 -1.19709 3.01980 0.92235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000101 0.008387 0.002484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.562491e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 9 10 6 9 10 8 21 22 6 7 13 14 15 16 8 17 18 19 20 11 12 23 24 25 26 27 28 1.2627 1.263 1.4962 1.4435 1.4239 1.4744 1.0247 1.0237 1.544 1.5443 1.1095 1.1061 1.1028 1.1018 1.543 1.1117 1.1069 1.1068 1.1196 1.5145 1.5289 1.1029 1.1011 1.1024 1.1057 1.0998 1.1035 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 8 8 21 6 6 6 7 7 13 3 3 3 5 5 15 5 5 5 8 8 17 4 4 4 7 7 19 1 1 3 2 2 3 9 9 9 23 23 24 10 10 10 26 26 27 3 3 3 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 9 10 10 21 22 22 7 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 3 11 11 3 12 12 23 24 25 24 25 25 26 27 28 27 28 28 114.7016 120.7299 124.5071 114.1713 114.9083 112.0593 111.6838 110.045 108.4692 109.7204 109.7888 107.0135 112.9269 107.0336 108.9964 108.9366 110.7148 108.0561 112.5629 109.6277 110.4966 109.0847 108.2192 106.6617 110.7522 108.0056 114.0337 108.72 108.5995 106.5333 118.2768 121.4859 120.2354 122.7918 120.2153 116.9869 111.4823 107.1574 111.8702 110.2273 105.6375 110.5114 111.309 107.1337 112.6924 108.4073 108.0371 109.1681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 21 21 21 22 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 5 15 16 5 15 16 1 11 1 11 2 12 2 12 7 19 20 7 19 20 3 15 16 3 15 16 3 15 16 8 17 18 8 17 18 8 17 18 4 19 20 4 19 20 4 19 20 23 24 25 23 24 25 26 27 28 26 27 85.5896 -34.2853 -150.9206 -91.6866 148.4385 31.8031 -0.1729 179.34 176.9858 -3.5013 177.4999 -3.3834 0.503 179.6197 -62.771 178.2793 60.0779 165.7545 46.8048 -71.3966 177.9005 -63.3245 55.3659 55.7856 174.5607 -66.7489 -60.9734 57.8017 176.492 177.7216 -60.6715 56.6057 -59.9772 61.6297 178.9069 57.3651 178.972 -63.7508 178.8394 -62.6434 52.8918 56.9244 175.4416 -69.0232 -58.7522 59.765 175.3002 -118.6385 2.0498 123.3201 61.8645 -177.4472 -56.1768 110.5753 -7.7797 -127.8676 -68.5654 173.0796 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.120502 0.000000 2.346477 2.378939 0.000000 6.795637 8.183858 6.266836 0.000000 3.495613 4.427483 2.465535 3.846295 0.000000 2.832377 3.648579 1.437248 5.019426 1.526086 0.000000 4.598641 5.844988 3.823941 2.477002 1.533620 2.542564 0.000000 5.625770 6.872542 5.019671 1.457989 2.555183 3.912613 1.530162 0.000000 1.234590 2.886244 1.430166 7.010309 3.318417 2.482443 4.657613 5.743577 0.000000 3.622881 1.232615 1.431199 7.041311 3.321665 2.485739 4.672388 5.780026 2.477238 0.000000 2.364697 2.575091 2.519337 8.386822 4.624762 3.846843 6.057742 7.055982 1.508632 2.854121 0.000000 4.831699 2.364068 2.485530 6.671355 3.438187 2.798458 4.475115 5.554283 3.818025 1.513367 4.365705 0.000000 4.190968 4.152489 2.731855 4.133362 1.095286 2.172056 2.159807 2.786557 3.748573 3.124614 4.824440 3.008435 0.000000 3.037814 4.673512 2.707009 4.124835 1.097727 2.152391 2.156683 2.765252 3.090871 3.733109 4.347790 4.195481 1.750475 0.000000 2.464923 4.395662 2.062952 5.124137 2.140848 1.097470 2.761361 4.171678 2.568150 3.332528 4.045615 3.790448 3.061382 2.469950 0.000000 3.795156 3.867835 2.103169 5.134994 2.165323 1.092935 2.758999 4.206781 3.340713 2.656684 4.576255 2.425811 2.563928 3.063763 1.740869 0.000000 5.269161 5.953483 4.115141 2.713261 2.155749 2.779280 1.097568 2.160112 5.171625 4.738540 6.539926 4.211938 2.499960 3.058675 3.117796 2.545968 0.000000 4.391615 6.322948 4.087929 2.720058 2.159158 2.748761 1.097485 2.157006 4.704134 5.154080 6.186865 5.124189 3.062476 2.512890 2.512498 3.032118 1.762626 0.000000 5.354562 7.053215 5.154057 2.087289 2.799802 4.202616 2.161291 1.095364 5.623423 6.043455 6.889796 6.071129 3.134703 2.560029 4.345056 4.736132 3.065889 2.498694 0.000000 6.087191 6.709634 5.165707 2.090274 2.786330 4.217578 2.162266 1.095702 6.009524 5.680830 7.195377 5.313290 2.569006 3.083466 4.720194 4.439123 2.514428 3.064569 1.766143 0.000000 7.239339 8.250984 6.435350 1.019105 4.105991 5.135855 2.684993 2.040413 7.339540 7.077712 8.717221 6.502743 4.291496 4.616572 5.318535 5.033859 2.489946 3.032180 2.936993 2.388178 0.000000 7.534225 8.869693 7.045405 1.019106 4.584714 5.876063 3.357238 2.037402 7.750960 7.771942 9.073775 7.399544 4.737018 4.744329 6.030596 6.040102 3.631107 3.664010 2.385621 2.342384 1.631258 0.000000 3.071428 2.362679 2.837448 8.438180 4.692697 4.190641 6.203848 7.037055 2.155651 2.851136 1.092635 4.309831 4.667168 4.373482 4.603466 4.925479 6.701897 6.496737 6.847488 7.025739 8.780812 9.039135 0.000000 2.452214 3.646857 3.419680 8.934262 5.317752 4.609770 6.687502 7.625574 2.128607 3.934670 1.095788 5.441399 5.628132 4.868127 4.607219 5.423804 7.274566 6.693014 7.328460 7.850483 9.352953 9.598438 1.758211 0.000000 3.071850 2.361022 2.841637 9.024451 5.215972 4.197226 6.609762 7.735522 2.155409 2.854288 1.092570 4.293486 5.387618 5.125185 4.401967 4.713646 6.945830 6.731663 7.684692 7.861491 9.258158 9.768044 1.815671 1.757980 0.000000 5.068308 3.021108 2.828524 6.794495 3.791112 2.868433 4.588078 5.832203 4.159452 2.152558 4.825887 1.093101 3.593790 4.659187 3.683007 2.149560 4.153655 5.094262 6.442079 5.721941 6.527130 7.609452 4.986038 5.864117 4.604971 0.000000 5.711891 2.457385 3.397628 7.524893 4.413530 3.879335 5.449573 6.409472 4.604655 2.134070 4.863181 1.095601 3.821435 5.120067 4.871944 3.505806 5.140621 6.166724 6.937177 6.031209 7.310113 8.190197 4.652081 5.958871 4.679668 1.764814 0.000000 5.018441 3.128591 2.764882 5.771828 2.839349 2.685955 3.748753 4.660481 4.141932 2.172868 4.879079 1.090083 2.195716 3.680609 3.761347 2.361290 3.467876 4.557739 5.239053 4.312299 5.593908 6.441058 4.727140 5.913439 5.017517 1.799654 1.756805 0.000000 1.5384593 0.4098694 0.3437051 -10.01359 -9.94101 -9.91853 -9.90916 -9.90259 -9.89704 -9.88520 -0.99137 -0.97323 -0.87868 -0.81668 -0.73238 -0.70125 -0.67651 -0.64528 -0.58439 -0.57970 -0.53856 -0.48293 -0.45544 -0.44654 -0.44051 -0.43145 -0.42042 -0.40387 -0.40211 -0.38759 -0.37705 -0.36862 -0.36235 -0.35710 -0.34229 -0.33749 -0.32837 -0.32543 -0.31579 -0.30688 -0.29442 -0.23989 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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 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|28 H 1S|2S 1.13249 0.85919 0.97455 0.84682 1.25003 1.10510 1.03709 0.38682 0.25511 0.36878 1.13248 0.85919 0.97389 0.85126 1.05634 1.33432 1.00789 0.23093 0.41603 0.34388 1.15924 0.83098 0.82865 0.69694 1.00134 0.97145 1.11253 0.11263 0.04584 0.37272 1.15941 0.83099 0.84667 0.78772 0.91660 1.10849 1.03557 0.15701 0.37875 0.29617 1.17425 0.81421 0.72619 0.59932 0.86286 0.93474 0.88343 0.04368 0.21129 0.13012 1.17420 0.81422 0.73087 0.64992 0.78446 0.98915 0.90816 0.01916 0.20489 0.14488 1.17426 0.81423 0.72628 0.59841 0.86032 0.92920 0.88810 0.05254 0.16648 0.13190 1.17429 0.81427 0.73262 0.60900 0.80827 0.94844 0.89074 0.04442 0.27666 0.14379 1.17457 0.81410 0.79917 0.23215 0.89455 0.83515 0.74653 0.07921 0.07454 0.14143 1.17456 0.81415 0.79691 0.22487 0.85544 0.88005 0.74515 0.05487 0.08033 0.14840 1.17416 0.81424 0.72951 0.70316 0.86538 0.96271 0.92680 0.15255 0.20804 0.21159 1.17415 0.81422 0.72784 0.71213 0.93722 0.88971 0.93314 0.20545 0.19789 0.21336 0.52026 0.28328 0.51550 0.24617 0.51101 0.22151 0.51998 0.24874 0.51905 0.30153 0.51455 0.25844 0.52076 0.25408 0.52437 0.29010 0.51125 0.24124 0.51149 0.22406 0.50708 0.24068 0.51067 0.24325 0.50714 0.23985 0.50969 0.24733 0.50816 0.21849 0.51315 0.24166 -2.4124 3.8826 0.2279 4.5767 -78.0438 -79.9789 -71.3522 -10.1991 -7.7406 -4.8675 -1.5855 -3.5206 5.1061 -10.1991 -7.7406 -4.8675 -10.9544 24.9145 -2.5532 -2.5040 16.5339 26.7238 5.7493 -3.0649 0.8768 -2.2429 -3067.2186 -840.8289 -208.9826 -303.8066 -224.8247 43.6056 -3.5502 1.3924 6.7527 -680.1341 -539.2718 -164.0351 -47.9678 0.7237 4.1591 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180197 0.000000 2.324921 2.360144 0.000000 6.579253 8.273750 6.349400 0.000000 3.263751 4.506848 2.534300 3.864118 0.000000 2.678411 3.709515 1.496224 5.038827 1.544041 0.000000 4.380305 5.922932 3.897083 2.483341 1.544325 2.555596 0.000000 5.390805 6.965813 5.101699 1.474405 2.567972 3.937230 1.543016 0.000000 1.262742 2.928431 1.443510 6.997981 3.278778 2.475388 4.639051 5.717033 0.000000 3.651366 1.262956 1.423860 7.120077 3.406615 2.538368 4.741730 5.871205 2.537687 0.000000 2.426080 2.729190 2.564981 8.414391 4.645490 3.890197 6.084250 7.075265 1.514491 3.016745 0.000000 4.836515 2.424075 2.518076 6.790428 3.582964 2.884289 4.589057 5.701418 3.889621 1.528914 4.541268 0.000000 3.972980 4.217411 2.766968 4.168223 1.109500 2.188475 2.184550 2.817066 3.694403 3.193953 4.853414 3.160363 0.000000 2.763238 4.756336 2.780942 4.166519 1.106067 2.165524 2.182867 2.796134 3.025961 3.835941 4.326589 4.356102 1.781155 0.000000 2.284191 4.422806 2.102735 5.183415 2.169180 1.102782 2.813670 4.226443 2.532800 3.360870 4.015295 3.857026 3.089907 2.468878 0.000000 3.684499 3.908504 2.127395 5.153454 2.191222 1.101778 2.777087 4.237037 3.351916 2.661778 4.644713 2.449830 2.579762 3.088405 1.784162 0.000000 5.090401 6.031008 4.185885 2.706176 2.185009 2.806188 1.111718 2.176826 5.176306 4.794089 6.599951 4.300888 2.530191 3.100507 3.196451 2.572013 0.000000 4.219801 6.424902 4.197969 2.705132 2.192513 2.785313 1.106851 2.161937 4.728176 5.246931 6.230442 5.242409 3.106431 2.553994 2.591950 3.071894 1.779511 0.000000 5.107553 7.176324 5.254763 2.099454 2.821833 4.228747 2.168432 1.106791 5.596952 6.170023 6.900664 6.256190 3.197016 2.597677 4.374795 4.768890 3.084418 2.476111 0.000000 5.783747 6.737903 5.177564 2.184525 2.747234 4.205096 2.176367 1.119648 5.904272 5.714994 7.145833 5.436053 2.533101 3.044422 4.740058 4.450405 2.560397 3.082313 1.784346 0.000000 7.102244 8.408384 6.586462 1.024677 4.200976 5.234754 2.771029 2.112123 7.405138 7.218071 8.830759 6.677425 4.394761 4.725725 5.462608 5.132156 2.562225 3.091352 2.991505 2.547214 0.000000 7.277091 9.076119 7.186280 1.023688 4.663808 5.936960 3.399223 2.119709 7.748874 7.964313 9.126179 7.675404 4.901731 4.810092 6.069673 6.123740 3.706693 3.590399 2.384139 2.622762 1.698764 0.000000 3.149240 2.474334 2.898096 8.550395 4.782612 4.280695 6.302986 7.139381 2.175649 3.009371 1.102894 4.494689 4.754552 4.444653 4.631974 5.018770 6.818138 6.617038 6.962479 7.045447 8.966166 9.210211 0.000000 2.499253 3.820545 3.445210 8.864954 5.262052 4.592031 6.627681 7.550764 2.118983 4.087673 1.101134 5.601710 5.594977 4.760515 4.504300 5.440886 7.256916 6.643173 7.234288 7.712485 9.372563 9.521963 1.807938 0.000000 3.177544 2.476585 2.866136 9.080500 5.260142 4.257924 6.663534 7.783710 2.180066 2.982519 1.102361 4.446638 5.434896 5.125825 4.393832 4.803669 7.034707 6.803054 7.721631 7.846252 9.404653 9.857081 1.756988 1.810619 0.000000 5.097645 3.102961 2.890663 6.925586 3.955221 2.981229 4.722243 5.995500 4.258759 2.188340 5.010427 1.105707 3.765835 4.825237 3.773360 2.223682 4.273389 5.224542 6.627223 5.879119 6.721235 7.876395 5.172131 6.026990 4.779794 0.000000 5.719970 2.493077 3.406980 7.660947 4.553077 3.960757 5.571272 6.568033 4.660427 2.130257 5.034223 1.099835 3.969163 5.274780 4.934690 3.542007 5.243394 6.291206 7.135560 6.168002 7.502073 8.510010 4.818842 6.130905 4.826123 1.788921 0.000000 4.974536 3.209513 2.802727 5.865338 2.977160 2.735402 3.834467 4.796216 4.200414 2.203892 5.053248 1.103528 2.366575 3.855638 3.806162 2.312967 3.500855 4.640776 5.430138 4.436939 5.727048 6.719122 4.942199 6.062189 5.167852 1.787730 1.795668 0.000000 1.4929636 0.4067278 0.3392600 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5054 LenP2D= 16984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.79D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.263429971639 -573.087579684108 0.175850287531 -573.532299580419 -0.444719896311 -573.616743975115 -0.084444394696 -573.646494485123 -0.029750510008 -573.659112938694 -0.012618453570 -573.659653441416 -0.000540502723 -573.659709816770 -0.000056375354 -573.659714559220 -0.000004742450 -573.659726646314 -0.000012087094 -573.659726416423 0.000000229891 -573.659726808633 -0.000000392210 -573.659726841162 -0.000000032529 -573.659726855164 -0.000000014002 -573.659726855452 -0.000000000288 -573.659726855470 -0.000000000018 -573.659726855469 0.000000000001 -573.659726855 17 5.715979471803e+02 -2.793646226987e+03 9.209564837085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.49129169e-01 1.52753322e+00 8.96581991e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030966170 -0.024862695 -0.014521073 0.033315859 -0.001283602 0.015581448 0.035149447 0.006684438 0.010089341 -0.011117623 -0.002312187 -0.006952507 -0.007947358 -0.003274894 0.003970088 -0.021219752 -0.010356983 -0.010167887 0.001825301 -0.002221704 0.001664569 0.008090585 -0.000236251 0.001056128 0.022018625 0.012796455 0.011293997 -0.031789761 0.009877088 -0.015275268 0.004638333 -0.010952779 0.001466730 0.000429370 0.007613109 0.002764899 0.001887251 0.007534480 0.004975378 0.002028983 -0.005643330 0.002426418 0.000673568 -0.006496220 -0.001541540 0.001515947 0.006126670 -0.002134262 -0.002485868 0.007284628 -0.005289369 -0.002929771 -0.004961698 -0.003639508 0.001721169 -0.006310247 0.002794136 0.010824538 0.008822807 0.011345850 -0.001531910 0.006684436 -0.010896033 -0.010289576 -0.006361052 0.005100575 0.005669789 0.008489881 0.001494222 -0.004254768 -0.007332163 -0.002058799 0.004937463 0.008475444 0.003508434 -0.004773061 0.001852761 -0.007149719 0.004558663 0.000256998 0.001416619 -0.009979274 0.000106612 -0.001322866 0.035149447 0.010585189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.675804784413 -573.675998289150 -0.000193504737 -573.675992037586 0.000006251564 -573.676000379341 -0.000008341755 -573.676081975280 -0.000081595939 -573.676081804438 0.000000170842 -573.676082161884 -0.000000357446 -573.676082174596 -0.000000012711 -573.676082203677 -0.000000029081 -573.676082204220 -0.000000000543 -573.676082204250 -0.000000000030 -573.676082204264 -0.000000000014 -573.676082204249 0.000000000015 -573.676082204 13 5.708818184991e+02 -2.778245254666e+03 9.138585095168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.754915 -18.752939 -14.057169 -13.971858 -10.024513 -10.017725 -9.941198 -9.922088 -9.915217 -9.902956 -9.896245 -9.894799 -0.975767 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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-8.7334 -6.8635 -5.2503 0.8039 -3.3270 2.5231 -8.7334 -6.8635 -5.2503 -42.9762 16.5896 -4.9767 -0.8075 -7.9469 21.0293 8.8461 -5.2191 -1.8712 0.0716 -2869.7421 -855.0866 -214.0285 -232.4289 -188.1177 10.0811 10.5998 4.1083 20.8563 -672.4629 -561.6156 -169.8732 -58.4653 -2.2375 -2.5888 0 -573.6760822 2.646E-9 1.972E-4 0.5976889,-2.4735521,1.8758633,-6.4930548,-5.102819,-3.9034473 C01 [X(C8H16N2O2)] -1.0003384 1.2266749 -0.0042223 @ -0.000288107 -0.000225386 -0.000049041 -0.000303900 0.000015935 0.000140860 -0.000311277 -0.000169476 -0.000073899 -0.000489569 -0.000081981 -0.000348127 0.000009032 0.000022844 0.000213269 -0.000121300 -0.000129948 -0.000145462 0.000067809 -0.000033392 -0.000187622 0.000566754 0.000032825 0.000338392 0.000535750 0.000407785 0.000004381 0.000347619 0.000433942 -0.000512749 0.000013939 -0.000484256 0.000280309 0.000000326 0.000098040 0.000442142 0.000040036 0.000060542 -0.000003112 0.000031319 -0.000033846 -0.000062978 0.000065327 0.000002790 0.000142592 0.000087779 0.000116572 0.000031229 0.000004310 -0.000000014 0.000006093 -0.000088231 0.000010006 0.000094340 -0.000042418 -0.000080315 -0.000006456 -0.000102993 -0.000020533 -0.000080763 0.000040468 0.000130518 -0.000001311 0.000027632 -0.000069741 0.000099035 0.000000728 0.000209561 -0.000232225 -0.000068853 -0.000013604 -0.000099269 -0.000105681 0.000209643 0.000055057 -0.000026678 -0.000221156 0.000017891 0.000084464 -0.000056778 0.000045247 0.000025715 -0.000130577 -0.000107821 156.09779999999995 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000145677 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4900.inp" -scrdir="/scratch/" chk=000145677-Freq.chk nprocshared=8 mem=21GB #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 000145677 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000564 0.000201 0.079939 0.024342 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.402274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.8288321796 152 352 152 47 47 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 28 28 28 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180197 0.000000 2.324922 2.360144 0.000000 6.579252 8.273750 6.349399 0.000000 3.263751 4.506848 2.534300 3.864117 0.000000 2.678411 3.709515 1.496224 5.038826 1.544041 0.000000 4.380305 5.922932 3.897083 2.483340 1.544326 2.555596 0.000000 5.390805 6.965813 5.101699 1.474405 2.567972 3.937230 1.543016 0.000000 1.262742 2.928431 1.443510 6.997980 3.278778 2.475388 4.639051 5.717033 0.000000 3.651366 1.262956 1.423859 7.120076 3.406614 2.538368 4.741730 5.871204 2.537686 0.000000 2.426080 2.729190 2.564981 8.414391 4.645491 3.890197 6.084250 7.075266 1.514492 3.016746 0.000000 4.836516 2.424075 2.518076 6.790428 3.582964 2.884290 4.589058 5.701419 3.889621 1.528914 4.541268 0.000000 3.972980 4.217410 2.766967 4.168223 1.109500 2.188474 2.184550 2.817066 3.694402 3.193952 4.853413 3.160363 0.000000 2.763239 4.756336 2.780942 4.166519 1.106066 2.165524 2.182867 2.796133 3.025962 3.835940 4.326590 4.356103 1.781154 0.000000 2.284191 4.422806 2.102735 5.183415 2.169180 1.102782 2.813670 4.226443 2.532800 3.360869 4.015295 3.857026 3.089906 2.468878 0.000000 3.684499 3.908504 2.127394 5.153454 2.191222 1.101778 2.777087 4.237037 3.351916 2.661777 4.644713 2.449830 2.579761 3.088404 1.784162 0.000000 5.090402 6.031008 4.185885 2.706176 2.185009 2.806189 1.111718 2.176826 5.176306 4.794088 6.599951 4.300888 2.530190 3.100506 3.196451 2.572013 0.000000 4.219800 6.424901 4.197969 2.705132 2.192513 2.785312 1.106850 2.161937 4.728175 5.246930 6.230441 5.242409 3.106430 2.553993 2.591949 3.071894 1.779511 0.000000 5.107553 7.176324 5.254762 2.099454 2.821833 4.228747 2.168432 1.106791 5.596951 6.170023 6.900664 6.256191 3.197016 2.597676 4.374795 4.768890 3.084418 2.476111 0.000000 5.783747 6.737903 5.177564 2.184525 2.747233 4.205095 2.176367 1.119648 5.904272 5.714994 7.145833 5.436054 2.533101 3.044421 4.740058 4.450405 2.560397 3.082313 1.784346 0.000000 7.102243 8.408383 6.586461 1.024677 4.200976 5.234754 2.771029 2.112123 7.405137 7.218070 8.830759 6.677425 4.394761 4.725724 5.462607 5.132156 2.562224 3.091352 2.991504 2.547213 0.000000 7.277091 9.076119 7.186280 1.023689 4.663808 5.936961 3.399223 2.119709 7.748874 7.964313 9.126180 7.675405 4.901732 4.810092 6.069673 6.123740 3.706693 3.590399 2.384139 2.622762 1.698765 0.000000 3.149240 2.474333 2.898095 8.550395 4.782612 4.280695 6.302986 7.139380 2.175649 3.009370 1.102894 4.494689 4.754552 4.444653 4.631974 5.018769 6.818138 6.617037 6.962479 7.045446 8.966165 9.210211 0.000000 2.499253 3.820545 3.445210 8.864954 5.262052 4.592032 6.627682 7.550764 2.118984 4.087673 1.101133 5.601711 5.594976 4.760516 4.504300 5.440887 7.256917 6.643173 7.234288 7.712485 9.372563 9.521964 1.807939 0.000000 3.177545 2.476585 2.866137 9.080500 5.260142 4.257924 6.663534 7.783710 2.180067 2.982519 1.102361 4.446638 5.434895 5.125826 4.393832 4.803669 7.034707 6.803053 7.721630 7.846252 9.404653 9.857081 1.756988 1.810620 0.000000 5.097646 3.102961 2.890663 6.925586 3.955222 2.981230 4.722243 5.995501 4.258759 2.188341 5.010427 1.105707 3.765835 4.825238 3.773360 2.223682 4.273390 5.224542 6.627223 5.879120 6.721235 7.876396 5.172130 6.026990 4.779794 0.000000 5.719971 2.493078 3.406980 7.660947 4.553078 3.960758 5.571272 6.568033 4.660427 2.130257 5.034224 1.099835 3.969163 5.274780 4.934690 3.542007 5.243395 6.291206 7.135560 6.168003 7.502073 8.510010 4.818842 6.130905 4.826123 1.788921 0.000000 4.974536 3.209513 2.802727 5.865338 2.977160 2.735402 3.834468 4.796216 4.200413 2.203891 5.053248 1.103528 2.366574 3.855638 3.806162 2.312966 3.500856 4.640776 5.430138 4.436939 5.727048 6.719122 4.942198 6.062189 5.167852 1.787730 1.795668 0.000000 C8H16N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,7,5,8,6,9,10,4,3,1,2/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s7;s1s3;s2s3;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s4;s4;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4929634 0.4067279 0.3392600 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= 5460 NPrTT= 27328 LenC2= 5054 LenP2D= 16984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.79D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.287268008014 -573.384518148522 -0.097250140508 -573.499436493185 -0.114918344664 -572.836203291446 0.663233201739 -573.632874193259 -0.796670901813 -573.673794384914 -0.040920191655 -573.675897377135 -0.002102992221 -573.675975207034 -0.000077829899 -573.675993708259 -0.000018501225 -573.675996762417 -0.000003054158 -573.676115472145 -0.000118709728 -573.676115576022 -0.000000103877 -573.676115548560 0.000000027461 -573.676115609286 -0.000000060726 -573.676115616473 -0.000000007187 -573.676115616532 -0.000000000059 -573.676115616547 -0.000000000015 -573.676115616546 0.000000000000 -573.676115617 18 5.708817572484e+02 -2.778245203092e+03 9.138584980477e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.50D+02 7.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 7.69D+01 1.81D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 9.08D-02 2.70D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 6.67D-05 8.23D-04. 38 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 4.88D-09 5.36D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.97D-13 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 377 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.654 -3.063 112.249 8.664 0.361 80.319 194.698 -26.879 203.930 28.224 -10.044 135.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.600S 2017-07-21T14:33:01.000+02:00 -18.75491 -18.75294 -14.05717 -13.97186 -10.02451 -10.01772 -9.94120 -9.92209 -9.91521 -9.90296 -9.89625 -9.89480 -0.97577 -0.95769 -0.85960 -0.79801 -0.72222 -0.69639 -0.67216 -0.64228 -0.58163 -0.57249 -0.53013 -0.46908 -0.45150 -0.44680 -0.43340 -0.43002 -0.41423 -0.40068 -0.39364 -0.38263 -0.36987 -0.36901 -0.35882 -0.35499 -0.34579 -0.33187 -0.32302 -0.31955 -0.30952 -0.30198 -0.28914 -0.23683 -0.22117 -0.21371 -0.17416 -0.07366 -0.01665 0.06023 0.06585 0.07487 0.08925 0.10155 0.10715 0.10877 0.11959 0.12662 0.13827 0.14006 0.14750 0.15234 0.16196 0.16800 0.17186 0.17932 0.18354 0.19162 0.19685 0.20324 0.21428 0.22343 0.23026 0.24011 0.25159 0.25783 0.26849 0.27358 0.28413 0.29548 0.30227 0.31356 0.33046 0.34449 0.34969 0.35918 0.36850 0.37849 0.38339 0.39358 0.43217 0.43282 0.45735 0.46673 0.47513 0.48457 0.49147 0.50459 0.51035 0.52293 0.59314 0.62248 0.65071 0.66595 0.68961 0.70553 0.73426 0.74629 0.75998 0.80283 0.84547 0.85357 0.86592 0.88375 0.91107 0.92260 0.94145 0.95651 0.97436 0.98192 0.99181 1.02893 1.04618 1.07782 1.08482 1.09555 1.11102 1.12388 1.14248 1.15414 1.18607 1.21108 1.23666 1.30177 1.31525 1.34208 1.43640 1.52593 1.65222 1.68597 22.37032 22.40603 22.48997 22.57102 22.60587 22.62738 22.63833 22.66954 31.46608 31.47194 41.53196 41.54032 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.248455 -0.240943 -0.167296 -0.571455 -0.362152 -0.390376 -0.335714 -0.400809 0.253116 0.221865 -0.732932 -0.785916 0.187225 0.238227 0.265265 0.221201 0.176012 0.227700 0.215837 0.179606 0.258989 0.277058 0.258597 0.239980 0.256583 0.244239 0.269172 0.245378 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 N C C C C C C C C -0.248455 -0.240943 -0.167296 -0.035408 0.063300 0.096090 0.067997 -0.005365 0.253116 0.221865 0.022227 -0.027127 0.00000 9.88352245e-01 1.23359120e+00 -8.23075551e-02 1.29653959e+02 -3.06263849e+00 1.12248542e+02 8.66415608e+00 3.60897083e-01 8.03189339e+01 -8.2177 -6.9422 -0.0008 -0.0007 -0.0004 11.4946 34.2998 47.7828 59.2617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1847 47.5265 59.2413 65.5597 99.5331 109.5070 150.3839 168.2495 202.4041 215.2630 224.1877 251.0802 313.4948 366.2089 373.1513 402.4163 419.8288 473.7735 548.0685 555.8751 581.0814 601.1083 628.4954 705.4898 746.8429 786.2043 880.1310 927.1974 959.4390 976.4856 1008.7238 1028.1928 1035.7231 1039.1639 1059.9350 1093.6169 1113.8428 1119.5532 1155.5281 1216.6827 1237.5887 1252.2189 1280.9159 1286.8087 1293.4704 1334.2422 1345.3781 1375.1127 1381.4215 1389.3416 1391.1130 1426.7572 1443.4852 1445.9943 1466.8108 1468.8574 1477.8128 1483.2779 1493.9741 1604.9791 1613.2744 1639.1223 2856.9317 2956.8981 2976.6169 2993.9926 3010.0974 3016.0978 3032.1116 3042.3443 3054.2922 3084.0465 3100.9966 3102.1729 3129.0523 3130.5345 3462.2058 3590.1668 4.7143 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