Gaussian 09 GINC-KIMIK2022 CBGUSER 000257296 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11459999999994 0 1 AuxInfo=1/0/N:13,15,9,8,12,10,11,14,7,6,4,5,1,2,3/E:(6,7)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:30O1O1O1NNNCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s6s8;s9;s3s4s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s5;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4780.inp" -scrdir="/scratch/" chk=000257296.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257296 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 13 13 13 15 15 15 10 11 14 10 14 25 11 14 26 12 15 27 8 9 10 11 12 16 17 13 18 19 20 21 22 23 24 28 29 30 1.2098 1.2083 1.2107 1.4223 1.4212 1.0341 1.4284 1.4175 1.0346 1.4953 1.4888 1.0271 1.5444 1.556 1.5352 1.53 1.5381 1.1104 1.1145 1.5213 1.1137 1.1095 1.1137 1.1113 1.0969 1.1021 1.0972 1.1033 1.1032 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 11 14 12 12 15 8 8 8 9 9 10 7 7 7 12 12 16 7 7 7 13 13 18 1 1 4 2 2 5 6 6 6 8 8 20 9 9 9 22 22 23 3 3 4 6 6 6 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 25 25 14 26 26 15 27 27 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 4 7 7 5 7 7 8 20 21 20 21 21 22 23 24 23 24 24 4 5 5 28 29 30 29 30 30 126.0813 117.5243 116.3918 126.5008 117.1881 116.3109 111.6582 109.3639 109.0676 111.8061 107.3252 108.0126 105.4746 108.3115 115.9742 113.1758 108.969 109.4848 110.5045 108.969 105.4462 114.3739 108.307 108.9167 109.2794 109.6925 105.9239 117.6296 124.1433 118.2262 116.8149 125.4079 117.7771 107.6043 108.2733 113.1266 110.0289 110.9836 106.7867 112.2181 112.2722 110.897 106.8689 107.1784 107.1012 122.0405 122.5273 115.4319 108.4252 109.561 115.1903 106.751 108.3434 108.2439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 25 25 10 10 25 25 14 14 26 26 11 11 26 26 15 15 15 27 27 27 12 12 12 27 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 8 20 21 8 20 21 28 29 30 28 29 30 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 1 4 1 4 1 4 2 5 2 5 2 5 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 179.5454 -0.1112 0.1551 -179.5015 -179.7967 0.3996 -0.4002 179.796 179.0952 -0.8585 -0.723 179.3233 -179.6838 0.1189 0.1358 179.9385 -172.1224 -53.2292 64.9186 67.0714 -174.0354 -55.8876 -179.878 63.9693 -58.3259 -58.8993 -175.0519 62.6529 176.5606 53.1895 -61.6673 61.3567 -62.0144 -176.8712 -64.3658 172.2631 57.4063 54.4388 -67.6821 177.5546 170.771 48.6501 -66.1131 -64.4578 173.4213 58.6581 58.9234 -121.4442 -60.4251 119.2073 179.7399 -0.6277 -58.4413 121.508 62.8276 -117.2231 -178.8881 1.0612 -179.3852 62.8528 -55.1198 -56.8642 -174.6263 67.4011 58.5538 -59.2082 -177.1808 -69.3739 51.0252 170.7947 52.2144 172.6134 -67.617 167.9303 -71.6707 48.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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= 7260 NPrTT= 36945 LenC2= 6785 LenP2D= 22855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.44D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00261 0.00302 0.00382 0.00421 0.00446 0.00527 0.01093 0.01374 0.01391 0.01406 0.01417 0.02908 0.03412 0.03611 0.03788 0.04225 0.04281 0.04637 0.04822 0.04919 0.05300 0.05435 0.05751 0.06418 0.06730 0.07340 0.08165 0.08468 0.08827 0.09093 0.11908 0.12273 0.12463 0.12499 0.14784 0.15417 0.15744 0.15871 0.15969 0.15994 0.16021 0.16027 0.16149 0.17499 0.20918 0.21974 0.22284 0.22825 0.23014 0.23588 0.24963 0.25158 0.26027 0.26912 0.28186 0.28404 0.28716 0.29660 0.30433 0.31923 0.32213 0.32248 0.32521 0.32635 0.32738 0.33268 0.33314 0.33376 0.33484 0.33646 0.33960 0.34064 0.34769 0.38844 0.39327 0.41094 0.42140 0.42392 0.42728 0.43098 0.81715 0.99171 1.00392 RFO step: Lambda=-7.85244794D-08. 1 2 3 0.00176010 0.00000180 0.00000000 0.00000119 0.00000025 0.00000025 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 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 2.37810 2.37736 2.37301 2.66245 2.65714 1.93776 2.66776 2.65676 1.93799 2.78239 2.78579 1.94370 2.93597 3.01008 2.91221 2.90115 2.91660 2.09122 2.08105 2.91191 2.09117 2.09492 2.09238 2.12032 2.08465 2.08446 2.08873 2.08673 2.08957 2.11193 2.22301 2.04138 2.01841 2.22330 2.03890 2.01746 2.01140 1.94635 1.96104 1.93441 1.90951 1.92972 1.81996 1.87543 1.99179 1.98319 1.86998 1.91271 1.91209 1.89153 1.89258 2.01727 1.84770 1.89213 1.92005 1.91357 1.86655 2.09262 2.14373 2.04432 2.08758 2.15454 2.03946 1.91583 1.88102 1.96793 1.91056 1.91955 1.86740 1.95093 1.95745 1.90465 1.88176 1.87784 1.88855 2.14422 2.14568 1.99313 1.91295 1.90958 1.99750 1.87676 1.88645 1.87667 -3.08012 0.13545 0.03031 -3.03730 -3.13568 0.02419 0.03672 -3.08660 2.99197 -0.20834 -0.05491 3.02797 -3.10818 0.01512 -0.06031 3.06299 -2.98016 -0.90058 1.15642 1.04034 3.11991 -1.10627 -3.13313 1.09617 -1.01089 -0.87763 -2.93152 1.24461 3.12498 1.01055 -1.03944 1.12756 -0.98687 -3.03686 -1.08042 3.08832 1.03834 0.99394 -1.13601 -3.13359 3.04687 0.91693 -1.08066 -1.11627 3.03697 1.03938 0.73777 -2.48015 -1.33224 1.73302 2.90997 -0.30795 -0.70194 2.50083 1.41122 -1.66919 -2.86330 0.33947 -2.98302 1.23883 -0.80813 -0.89233 -2.95366 1.28256 1.16962 -0.89171 -2.93868 -1.14824 0.96759 3.05998 0.94258 3.05841 -1.13239 2.99059 -1.17676 0.91563 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-0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00000 -0.00007 0.00014 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 -0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00012 0.00007 0.00006 0.00006 0.00002 0.00025 -0.00006 -0.00019 -0.00010 0.00002 -0.00008 0.00021 -0.00018 0.00002 0.00000 0.00005 -0.00001 -0.00009 0.00001 0.00000 0.00004 0.00004 0.00005 -0.00010 0.00005 0.00002 -0.00006 0.00007 0.00003 0.00003 -0.00001 -0.00010 -0.00003 0.00005 0.00003 -0.00008 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00002 -0.00003 -0.00005 0.00044 0.00056 0.00013 0.00025 -0.00003 -0.00013 0.00028 0.00018 -0.00062 -0.00048 -0.00035 -0.00021 -0.00001 0.00008 -0.00029 -0.00019 0.00039 0.00043 0.00044 0.00014 0.00018 0.00019 -0.00017 -0.00020 -0.00015 0.00009 0.00006 0.00011 -0.00131 -0.00105 -0.00111 -0.00128 -0.00101 -0.00108 -0.00135 -0.00108 -0.00115 0.00097 0.00093 0.00093 0.00098 0.00095 0.00095 0.00074 0.00071 0.00071 -0.00102 -0.00115 -0.00107 -0.00120 -0.00075 -0.00088 0.00115 0.00100 0.00125 0.00110 0.00099 0.00085 0.00052 0.00045 0.00055 0.00031 0.00023 0.00033 0.00022 0.00014 0.00024 -0.00002 0.00006 0.00001 0.00001 0.00009 0.00003 0.00006 0.00014 0.00009 0.00003 0.00005 -0.00004 0.00002 0.00008 -0.00005 0.00006 0.00002 -0.00004 0.00020 0.00014 0.00004 0.00013 -0.00013 -0.00007 -0.00010 -0.00011 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00010 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00010 -0.00011 0.00015 -0.00004 0.00000 0.00006 -0.00002 -0.00035 -0.00023 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-0.00083 -0.00094 -0.00086 -0.00091 -0.00102 -0.00094 0.00004 0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00016 0.00011 0.00004 0.00006 0.00001 -0.00006 -0.00007 -0.00007 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00007 0.00010 -0.00003 -0.00002 0.00004 -0.00001 -0.00023 -0.00016 -0.00015 0.00016 -0.00008 -0.00003 0.00006 -0.00012 0.00002 -0.00005 -0.00004 -0.00004 0.00000 0.00006 0.00006 -0.00007 0.00017 -0.00006 0.00010 -0.00014 0.00000 -0.00002 -0.00008 0.00008 -0.00001 -0.00004 0.00007 -0.00008 -0.00003 -0.00007 -0.00002 0.00010 0.00010 -0.00002 -0.00010 0.00010 0.00004 -0.00004 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00006 -0.00001 0.00006 0.00007 -0.00027 0.00009 -0.00025 0.00012 -0.00010 -0.00012 -0.00013 -0.00015 0.00007 0.00044 -0.00016 0.00021 -0.00019 -0.00017 0.00004 0.00006 -0.00074 -0.00084 -0.00077 -0.00017 -0.00026 -0.00019 0.00014 0.00018 0.00016 -0.00045 -0.00041 -0.00043 -0.00236 -0.00231 -0.00235 -0.00249 -0.00243 -0.00247 -0.00243 -0.00238 -0.00241 0.00120 0.00099 0.00093 0.00122 0.00101 0.00095 0.00122 0.00101 0.00095 0.00065 0.00027 0.00047 0.00009 0.00056 0.00018 -0.00015 -0.00054 -0.00005 -0.00044 -0.00004 -0.00042 -0.00022 -0.00012 -0.00029 -0.00029 -0.00020 -0.00036 -0.00018 -0.00008 -0.00025 -0.00108 -0.00111 -0.00108 -0.00082 -0.00086 -0.00082 -0.00085 -0.00088 -0.00085 2.37814 2.37742 2.37302 2.66245 2.65717 1.93772 2.66779 2.65676 1.93797 2.78255 2.78590 1.94374 2.93603 3.01009 2.91216 2.90108 2.91653 2.09120 2.08101 2.91193 2.09117 2.09492 2.09238 2.12028 2.08462 2.08447 2.08872 2.08673 2.08956 2.11187 2.22294 2.04148 2.01838 2.22329 2.03894 2.01745 2.01117 1.94619 1.96089 1.93457 1.90943 1.92969 1.82003 1.87531 1.99180 1.98314 1.86994 1.91268 1.91209 1.89159 1.89264 2.01720 1.84787 1.89207 1.92015 1.91344 1.86654 2.09260 2.14366 2.04439 2.08758 2.15450 2.03952 1.91575 1.88099 1.96786 1.91054 1.91965 1.86750 1.95091 1.95735 1.90475 1.88180 1.87780 1.88857 2.14419 2.14568 1.99317 1.91292 1.90955 1.99744 1.87676 1.88651 1.87674 -3.08039 0.13554 0.03006 -3.03718 -3.13578 0.02406 0.03659 -3.08675 2.99204 -0.20790 -0.05507 3.02818 -3.10837 0.01495 -0.06027 3.06305 -2.98090 -0.90142 1.15565 1.04017 3.11965 -1.10646 -3.13299 1.09635 -1.01073 -0.87808 -2.93193 1.24418 3.12262 1.00824 -1.04179 1.12508 -0.98930 -3.03933 -1.08285 3.08595 1.03592 0.99514 -1.13502 -3.13266 3.04810 0.91794 -1.07970 -1.11505 3.03798 1.04034 0.73842 -2.47988 -1.33178 1.73312 2.91052 -0.30777 -0.70209 2.50029 1.41117 -1.66963 -2.86334 0.33905 -2.98324 1.23871 -0.80842 -0.89262 -2.95386 1.28219 1.16944 -0.89180 -2.93893 -1.14932 0.96647 3.05890 0.94175 3.05755 -1.13321 2.98974 -1.17765 0.91478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.007782 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.596899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 13 13 13 15 15 15 10 11 14 10 14 25 11 14 26 12 15 27 8 9 10 11 12 16 17 13 18 19 20 21 22 23 24 28 29 30 1.2584 1.258 1.2557 1.4089 1.4061 1.0254 1.4117 1.4059 1.0255 1.4724 1.4742 1.0286 1.5536 1.5929 1.5411 1.5352 1.5434 1.1066 1.1012 1.5409 1.1066 1.1086 1.1072 1.122 1.1031 1.103 1.1053 1.1043 1.1058 1.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 14 11 11 14 12 12 15 8 8 8 9 9 10 7 7 7 12 12 16 7 7 7 13 13 18 1 1 4 2 2 5 6 6 6 8 8 20 9 9 9 22 22 23 3 3 4 6 6 6 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 25 25 14 26 26 15 27 27 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 4 7 7 5 7 7 8 20 21 20 21 21 22 23 24 23 24 24 4 5 5 28 29 30 29 30 30 127.3694 116.9627 115.6461 127.3859 116.8203 115.5918 115.2448 111.5178 112.3594 110.8337 109.4066 110.565 104.2762 107.4542 114.1209 113.6286 107.1417 109.5903 109.5547 108.3766 108.4366 115.581 105.8653 108.4111 110.0109 109.6397 106.9453 119.8983 122.8269 117.1307 119.6097 123.4463 116.8522 109.7691 107.7743 112.7541 109.4672 109.9821 106.9939 111.7801 112.1536 109.1285 107.817 107.5922 108.2058 122.8545 122.9386 114.1982 109.604 109.4108 114.4485 107.5305 108.0855 107.5253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 14 14 25 25 10 10 25 25 14 14 26 26 11 11 26 26 15 15 15 27 27 27 12 12 12 27 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 8 20 21 8 20 21 28 29 30 28 29 30 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 1 4 1 4 1 4 2 5 2 5 2 5 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 -176.4781 7.7607 1.7366 -174.0245 -179.6613 1.3858 2.1038 -176.8492 171.427 -11.9369 -3.1461 173.4899 -178.0858 0.8661 -3.4555 175.4964 -170.7503 -51.5997 66.2579 59.6071 178.7577 -63.3847 -179.5151 62.8059 -57.9195 -50.2847 -167.9636 71.311 179.0484 57.9002 -59.5555 64.6047 -56.5436 -173.9992 -61.9038 176.948 59.4923 56.9485 -65.0884 -179.5415 174.5729 52.5361 -61.9171 -63.9577 174.0055 59.5523 42.2712 -142.1021 -76.3319 99.2949 166.729 -17.6443 -40.2182 143.287 80.8569 -95.6378 -164.0548 19.4504 -170.9147 70.9798 -46.3027 -51.1268 -169.2324 73.4852 67.0141 -51.0915 -168.3739 -65.7895 55.4386 175.3237 54.0057 175.2337 -64.8811 171.3483 -67.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11459999999994 AuxInfo=1/0/N:13,15,9,8,12,10,11,14,7,6,4,5,1,2,3/E:(6,7)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:30O1O1O1NNNCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s6s8;s9;s3s4s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s5;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821369 0.000000 4.558943 4.555167 0.000000 2.254482 4.082590 2.304621 0.000000 4.075952 2.248946 2.306627 2.399859 0.000000 4.586461 4.661525 6.450447 5.086337 5.126185 0.000000 2.430099 2.437940 4.203069 2.538777 2.533484 3.852861 0.000000 2.967046 2.990792 5.253247 3.576215 3.583469 2.448018 1.544427 0.000000 2.946693 3.035883 5.209346 3.540354 3.562985 5.012803 1.556043 2.567477 0.000000 1.209806 3.743979 3.626397 1.422339 2.870577 4.325009 1.535210 2.480782 2.460262 0.000000 3.737444 1.208345 3.635949 2.880653 1.428426 4.367006 1.530049 2.487516 2.501669 2.599124 0.000000 3.506282 3.573732 5.011874 3.650954 3.688784 1.495321 2.573055 1.538063 3.950336 2.992733 3.035744 0.000000 4.348090 2.989753 6.345728 4.913500 4.365155 5.299844 2.586373 3.044542 1.521268 3.857793 3.065006 4.510057 0.000000 3.589552 3.585004 1.210688 1.421212 1.417477 5.501186 2.992385 4.087441 4.049693 2.534537 2.541345 4.019765 5.193662 0.000000 5.637965 5.566281 6.815505 5.804547 5.780214 1.488792 5.033913 3.792430 6.342170 5.335638 5.297915 2.468957 6.675429 6.060428 0.000000 2.728692 3.993109 5.980981 4.019949 4.511986 2.674600 2.175591 1.110417 2.745750 2.718070 3.450416 2.189782 3.260353 4.817440 4.110347 0.000000 3.997137 2.723354 5.955797 4.502156 3.997340 2.666390 2.185345 1.114528 2.823362 3.458295 2.698686 2.173073 2.702013 4.795700 4.013132 1.770430 0.000000 2.558165 4.085844 5.798036 3.831361 4.428990 5.168293 2.179528 2.858479 1.113722 2.569333 3.460534 4.249946 2.161815 4.657089 6.552827 2.588752 3.272056 0.000000 3.295650 3.296782 4.869386 3.458715 3.441483 5.949983 2.184438 3.516039 1.109536 2.727705 2.714520 4.750465 2.163996 3.826305 7.200740 3.775486 3.812848 1.774686 0.000000 4.222668 3.070212 4.628811 3.779488 3.186691 2.126158 2.853455 2.186140 4.302039 3.442728 2.709852 1.113669 4.750274 3.736787 2.648053 3.110039 2.506607 4.839639 4.968251 0.000000 2.989002 4.209151 4.526353 3.062823 3.715512 2.185507 2.806902 2.196567 4.242036 2.612875 3.403613 1.111334 5.108145 3.636923 2.813705 2.595105 3.107179 4.407580 4.910598 1.786117 0.000000 4.553373 3.484080 7.010532 5.425605 5.004283 4.795352 2.945008 2.825265 2.186159 4.221757 3.614167 4.298375 1.096864 5.819377 6.223350 2.836228 2.280730 2.476976 3.087503 4.673539 5.011151 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2.839898 5.503764 4.310499 3.744826 2.095046 2.928165 2.178787 4.365517 3.639155 2.835074 1.107242 4.777656 4.449984 2.663135 3.086636 2.432543 4.850172 5.068403 0.000000 2.898438 3.909425 5.072059 3.407275 3.907734 2.169048 2.750321 2.196490 4.250586 2.659086 3.295162 1.122023 5.147514 4.036876 2.857293 2.617517 3.087723 4.415075 4.886791 1.791960 0.000000 4.697626 3.536979 6.863888 5.347967 4.866889 4.894596 2.977511 2.864237 2.202911 4.278942 3.616547 4.315254 1.103148 5.676391 6.278887 2.983566 2.264070 2.510460 3.106427 4.598250 5.045815 0.000000 5.123010 2.515609 5.908498 4.960788 3.824390 5.636115 2.904602 3.438440 2.207493 4.300871 2.784177 4.698126 1.103047 4.852276 6.870127 3.993055 2.922712 3.113974 2.596388 4.638393 5.324610 1.782776 0.000000 5.150467 4.160078 6.666074 5.427620 4.951003 6.451439 3.585824 4.144646 2.170800 4.644766 4.055835 5.637263 1.105309 5.631182 7.838534 4.246452 3.805405 2.540946 2.455784 5.878436 6.159425 1.782049 1.788926 0.000000 2.507564 5.113750 2.534780 1.025416 3.279110 6.004294 3.442185 4.543176 4.151907 2.084850 3.867924 4.739808 5.636761 2.068012 6.801788 4.724918 5.494193 4.254082 3.851867 5.113377 3.961103 6.207724 5.910894 6.214274 0.000000 5.118305 2.503004 2.535666 3.278326 1.025542 6.181359 3.434916 4.562956 4.177306 3.866054 2.085939 4.754185 4.764010 2.067337 6.845710 5.480800 4.816492 5.136588 3.865570 4.255222 4.685219 5.482647 4.201503 5.491127 4.107831 0.000000 4.094975 5.250403 7.459881 5.533251 6.017027 1.028561 4.095580 2.691414 5.118199 4.367218 4.993033 2.082495 5.586629 6.327361 2.093985 2.429975 3.111269 4.955756 6.079164 2.971617 2.512768 4.993272 5.979153 6.523306 6.049271 6.796640 0.000000 6.219377 6.363525 8.787074 7.238904 7.341048 2.117763 5.956555 4.580288 7.165294 6.311746 6.404701 3.426387 7.456588 7.777740 1.104250 4.678923 4.724399 7.193930 8.094117 3.679599 3.839172 6.822480 7.598635 8.469302 7.757533 7.909092 2.392046 0.000000 6.054183 5.117178 7.699788 6.512935 6.156020 2.116451 5.269277 4.111644 6.622759 5.793371 5.310472 2.773217 6.876146 6.755193 1.105752 4.624751 4.177582 6.917624 7.443767 2.484025 3.276442 6.410455 6.782700 7.959654 7.150997 6.562333 2.986465 1.782592 0.000000 5.351441 5.872893 7.439228 6.049965 6.330506 2.187677 5.330454 4.278319 6.757846 5.372018 5.675981 2.819032 7.359353 6.558600 1.117585 4.518865 4.753399 6.850842 7.523877 3.037175 2.737171 6.965673 7.463810 8.410052 6.463316 6.899308 2.596009 1.798493 1.793303 0.000000 0.7168037 0.4146537 0.3712225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 177 177 177 177 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 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= 7260 NPrTT= 36945 LenC2= 6743 LenP2D= 22643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.45D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -740.540865090743 -740.644224048232 -0.103358957489 -740.829606009788 -0.185381961556 -739.807372524519 1.022233485269 -740.897229397829 -1.089856873310 -740.975140397072 -0.077910999243 -740.984213378258 -0.009072981186 -740.984962317705 -0.000748939447 -740.984993170491 -0.000030852786 -740.984997801369 -0.000004630878 -740.984933430805 0.000064370564 -740.984933152523 0.000000278282 -740.984933654066 -0.000000501543 -740.984933711073 -0.000000057007 -740.984933722510 -0.000000011437 -740.984933722892 -0.000000000382 -740.984933722953 -0.000000000060 -740.984933722973 -0.000000000021 -740.984933723 18 7.381060934389e+02 -3.870938000209e+03 1.321718143874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10594144e-01 -9.41733585e-02 -2.98165379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 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 -0.023998520 -0.003992052 -0.069146446 -0.022004130 0.056718956 0.043872682 0.040125654 -0.047636309 0.026141820 -0.000728310 0.009700929 0.012024882 -0.001557432 -0.004106272 -0.014078173 0.009087496 -0.013415744 0.008888317 0.002419128 -0.003747235 -0.002201055 -0.009481954 0.009916650 0.001056392 0.005421978 0.004425422 -0.011341210 0.026947322 -0.008133008 0.060681739 0.026642218 -0.058803687 -0.026860289 -0.008919561 0.009926313 0.001857866 -0.001812109 0.010701918 0.007206304 -0.034461017 0.039990567 -0.023701494 -0.007306614 0.012259712 0.002260207 0.002565658 -0.003219737 0.000559222 0.002728672 -0.007502883 -0.000385984 0.000385965 -0.002537231 0.004837342 -0.000174497 -0.000466511 0.000660809 -0.003092510 0.000920954 -0.003150630 0.000617402 -0.003510008 -0.002192979 -0.004563857 0.000180354 -0.002011864 0.000682582 -0.000260783 -0.000409601 0.002893873 0.002800145 -0.004281592 -0.002018413 0.006202752 0.004483205 -0.002666360 -0.000430117 -0.007679090 -0.001092244 0.003101353 -0.004772444 -0.001396848 -0.001135049 -0.000050633 0.001411386 0.000387440 0.000655265 0.003345044 -0.008336841 -0.002922568 0.069146446 0.018406388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.000345113142 -741.000361644599 -0.000016531458 -741.000361353609 0.000000290991 -741.000361759028 -0.000000405419 -741.000361793890 -0.000000034863 -741.000361800508 -0.000000006617 -741.000361800770 -0.000000000263 -741.000361800859 -0.000000000089 -741.000361800839 0.000000000021 -741.000361801 9 7.375748053275e+02 -3.847804352038e+03 1.310455709126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779559 -18.777917 -18.777282 -14.076866 -14.076260 -13.983288 -10.075935 -10.044708 -10.044372 -9.963497 -9.930066 -9.924726 -9.912170 -9.908356 -9.895758 -1.017355 -0.989732 -0.987820 -0.902618 -0.865863 -0.822623 -0.774415 -0.692177 -0.667903 -0.637422 -0.616445 -0.601238 -0.581573 -0.556353 -0.533041 -0.518180 -0.471724 -0.457629 -0.442999 -0.419208 -0.418033 -0.410917 -0.403917 -0.400124 -0.392283 -0.385283 -0.377426 -0.362828 -0.357252 -0.345930 -0.335132 -0.330922 -0.325246 -0.317455 -0.308007 -0.298275 -0.273826 -0.270126 -0.268220 -0.251494 -0.228924 -0.168937 -0.100544 -0.066477 -0.011586 0.037187 0.057079 0.064096 0.073254 0.081219 0.098312 0.105293 0.111415 0.117707 0.122301 0.128758 0.136623 0.140648 0.143974 0.149414 0.152844 0.157129 0.168844 0.175209 0.178486 0.184432 0.185444 0.195186 0.206359 0.223199 0.228407 0.236017 0.249581 0.252810 0.259469 0.273212 0.282160 0.288096 0.293902 0.301340 0.311126 0.322309 0.327518 0.331807 0.353298 0.360879 0.384255 0.388917 0.399877 0.407296 0.417858 0.426852 0.440427 0.455088 0.472251 0.474594 0.483158 0.491023 0.519314 0.532211 0.540925 0.552788 0.558047 0.575097 0.585372 0.619193 0.642346 0.673054 0.696480 0.711790 0.751393 0.757824 0.769881 0.783265 0.802281 0.817480 0.823170 0.831580 0.853092 0.857825 0.869681 0.881455 0.888868 0.929235 0.956299 0.964328 0.966307 1.007899 1.033444 1.043369 1.056536 1.072124 1.075379 1.101674 1.106548 1.145029 1.149515 1.158467 1.166792 1.190328 1.212991 1.282298 1.295132 1.372986 1.402767 1.449752 1.526935 1.613137 1.717882 1.752222 22.310746 22.402478 22.469772 22.533449 22.583114 22.584374 22.641395 22.650331 22.670886 31.423834 31.453492 31.503138 41.500294 41.537239 41.557901 29.117481 29.116600 29.116770 22.043141 22.043134 22.049549 15.959107 15.956218 15.956305 15.956749 15.957830 15.958599 15.958627 15.956333 15.956857 2.289160 2.548748 2.590688 2.352571 2.214658 1.751869 1.518436 1.408447 1.655897 1.799377 1.874781 1.470710 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13253 0.85913 0.97602 0.85979 1.15108 1.18482 1.03686 0.37624 0.39354 0.24302 1.13253 0.85912 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-0.4655 2.4486 -1.9831 10.1722 -1.2974 -4.7269 -34.3872 0.6571 24.1621 -1.1742 5.6508 -16.3960 15.0344 -2.6778 -16.7938 15.9509 -2587.5320 -1201.1926 -807.3968 164.0992 8.7092 -15.7565 54.1943 43.7124 6.1603 -666.4032 -494.7851 -345.5872 56.3671 -29.7160 -11.4074 0 -741.0003618 4.969E-9 2.037E-5 -0.346085,1.8205038,-1.4744188,7.5627667,-0.9645925,-3.5143029 C01 [X(C9H15N3O3)] -0.1307452 0.1258683 -0.3545344 @ 0.000008072 0.000002852 -0.000013065 -0.000032644 0.000025558 0.000015382 -0.000042004 0.000020515 0.000007018 -0.000010254 -0.000015481 -0.000035418 -0.000016030 0.000000240 0.000027421 -0.000013359 0.000000257 -0.000005346 -0.000002039 -0.000016761 0.000015018 -0.000047945 -0.000002552 0.000023325 -0.000007417 -0.000012751 -0.000012574 -0.000028604 -0.000028771 0.000073340 0.000047603 0.000046473 -0.000064262 0.000024860 -0.000000737 -0.000016177 0.000018985 0.000000472 -0.000013958 0.000070878 -0.000002354 0.000023462 0.000008845 -0.000014433 -0.000001510 0.000007408 -0.000001779 -0.000000018 0.000003930 -0.000027455 -0.000007436 0.000005993 0.000008025 -0.000005809 -0.000000715 0.000004188 -0.000001584 -0.000000601 0.000013200 -0.000011322 0.000002455 -0.000013170 -0.000001486 0.000008593 0.000004391 -0.000022306 -0.000003204 -0.000009106 0.000012146 -0.000002449 0.000000423 0.000000296 0.000008901 0.000004959 0.000026958 -0.000001784 0.000002818 -0.000003729 0.000002468 -0.000003215 -0.000004932 -0.000005924 -0.000000402 -0.000000684 -0.000007157 0.000006583 -0.000002563 0.000003140 0.000008016 -0.000000187 198.11459999999994 AuxInfo=1/0/N:13,15,9,8,12,10,11,14,7,6,4,5,1,2,3/E:(6,7)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:30O1O1O1NNNCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s6s8;s9;s3s4s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s5;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257296 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:13,15,9,8,12,10,11,14,7,6,4,5,1,2,3/E:(6,7)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:30O1O1O1NNNCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s6s8;s9;s3s4s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s5;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5578.inp" -scrdir="/scratch/" chk=000257296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257296 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000054 0.037711 0.012158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.538891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.7734831095 180 420 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 198.11459999999994 AuxInfo=1/0/N:13,15,9,8,12,10,11,14,7,6,4,5,1,2,3/E:(6,7)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:30O1O1O1NNNCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s6s8;s9;s3s4s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s5;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844952 0.000000 4.647445 4.643243 0.000000 2.310035 4.093068 2.338762 0.000000 4.096666 2.308819 2.339514 2.360983 0.000000 4.354990 4.574691 7.083097 5.381873 5.502783 0.000000 2.461959 2.463446 4.234431 2.517976 2.511525 3.865032 0.000000 2.911562 2.929669 5.542873 3.729385 3.745756 2.467227 1.553649 0.000000 3.094121 3.198184 4.941711 3.349340 3.361142 5.050519 1.592865 2.590631 0.000000 1.258438 3.753642 3.658837 1.408909 2.842312 4.336309 1.541077 2.525836 2.474428 0.000000 3.753953 1.258046 3.661964 2.844027 1.411719 4.468863 1.535222 2.538981 2.522120 2.581770 0.000000 3.426502 3.385879 5.639643 4.024681 4.041442 1.472377 2.591928 1.543398 3.990747 3.091079 3.082773 0.000000 4.509741 3.186878 6.084962 4.767903 4.178715 5.430605 2.651654 3.120787 1.540918 3.905821 3.111361 4.576638 0.000000 3.636278 3.632480 1.255743 1.406098 1.405898 5.967466 2.980682 4.299955 3.792655 2.523283 2.525803 4.510957 4.963922 0.000000 5.456900 5.439308 7.711150 6.253267 6.289705 1.474178 5.075233 3.819841 6.397324 5.414149 5.423365 2.488476 6.787034 6.721837 0.000000 2.590848 3.970794 6.148957 4.070564 4.584281 2.647724 2.156830 1.106624 2.765121 2.693921 3.474474 2.179456 3.383984 4.915828 4.092139 0.000000 3.943014 2.694559 6.207540 4.607822 4.150801 2.754352 2.184924 1.101243 2.815057 3.481030 2.773197 2.160205 2.753686 4.970981 4.070139 1.791136 0.000000 2.709413 4.190759 5.542283 3.642297 4.240614 5.112599 2.173829 2.816362 1.106601 2.570424 3.453810 4.238666 2.183122 4.413503 6.521594 2.537051 3.190163 0.000000 3.441606 3.534011 4.372631 3.119954 3.120476 5.979565 2.209432 3.535147 1.108584 2.693375 2.732518 4.790550 2.179835 3.380034 7.260068 3.767206 3.820034 1.780062 0.000000 4.248802 2.839899 5.503764 4.310499 3.744827 2.095046 2.928165 2.178787 4.365517 3.639155 2.835075 1.107241 4.777656 4.449984 2.663135 3.086636 2.432543 4.850172 5.068403 0.000000 2.898438 3.909425 5.072059 3.407275 3.907733 2.169049 2.750321 2.196490 4.250585 2.659086 3.295162 1.122023 5.147513 4.036875 2.857294 2.617518 3.087722 4.415075 4.886791 1.791960 0.000000 4.697626 3.536978 6.863888 5.347966 4.866888 4.894597 2.977511 2.864236 2.202911 4.278942 3.616546 4.315254 1.103148 5.676390 6.278887 2.983566 2.264069 2.510459 3.106426 4.598249 5.045814 0.000000 5.123010 2.515609 5.908497 4.960787 3.824390 5.636116 2.904602 3.438440 2.207493 4.300870 2.784176 4.698125 1.103047 4.852275 6.870127 3.993055 2.922712 3.113973 2.596388 4.638392 5.324610 1.782775 0.000000 5.150468 4.160078 6.666075 5.427620 4.951003 6.451439 3.585825 4.144646 2.170800 4.644766 4.055835 5.637263 1.105310 5.631183 7.838534 4.246452 3.805405 2.540946 2.455785 5.878436 6.159425 1.782049 1.788926 0.000000 2.507565 5.113749 2.534780 1.025416 3.279109 6.004295 3.442185 4.543176 4.151907 2.084850 3.867924 4.739808 5.636761 2.068012 6.801788 4.724918 5.494193 4.254082 3.851867 5.113377 3.961102 6.207723 5.910894 6.214275 0.000000 5.118305 2.503004 2.535666 3.278326 1.025542 6.181359 3.434916 4.562956 4.177306 3.866054 2.085939 4.754184 4.764010 2.067336 6.845710 5.480799 4.816492 5.136587 3.865570 4.255222 4.685218 5.482647 4.201502 5.491127 4.107831 0.000000 4.094975 5.250403 7.459881 5.533251 6.017027 1.028561 4.095580 2.691413 5.118199 4.367217 4.993033 2.082495 5.586628 6.327361 2.093985 2.429975 3.111269 4.955756 6.079164 2.971616 2.512769 4.993272 5.979153 6.523306 6.049271 6.796639 0.000000 6.219376 6.363525 8.787074 7.238904 7.341049 2.117762 5.956555 4.580288 7.165293 6.311746 6.404701 3.426387 7.456588 7.777740 1.104250 4.678924 4.724399 7.193930 8.094117 3.679599 3.839173 6.822480 7.598635 8.469302 7.757533 7.909092 2.392046 0.000000 6.054183 5.117179 7.699788 6.512935 6.156020 2.116452 5.269278 4.111644 6.622759 5.793372 5.310473 2.773218 6.876146 6.755194 1.105752 4.624752 4.177583 6.917625 7.443768 2.484026 3.276443 6.410456 6.782701 7.959655 7.150997 6.562333 2.986465 1.782592 0.000000 5.351441 5.872893 7.439228 6.049966 6.330506 2.187677 5.330454 4.278319 6.757845 5.372018 5.675982 2.819033 7.359353 6.558600 1.117585 4.518865 4.753398 6.850842 7.523877 3.037175 2.737171 6.965673 7.463809 8.410052 6.463317 6.899308 2.596009 1.798492 1.793302 0.000000 C9H15N3O3 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 0 198.11459999999994 AuxInfo=1/0/N:13,15,9,8,12,10,11,14,7,6,4,5,1,2,3/E:(6,7)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:30O1O1O1NNNCCCC3C3CCC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s7;s6s8;s9;s3s4s5;s6;s8;s8;s9;s9;s12;s12;s13;s13;s13;s4;s5;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7168038 0.4146537 0.3712225 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= 7260 NPrTT= 36945 LenC2= 6743 LenP2D= 22643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.45D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -740.537460711102 -740.621084561928 -0.083623850826 -740.835421539964 -0.214336978036 -739.712150266870 1.123271273094 -740.909846550528 -1.197696283658 -740.973746843431 -0.063900292903 -740.998156429173 -0.024409585742 -741.000217197642 -0.002060768469 -741.000287988153 -0.000070790510 -741.000296995054 -0.000009006901 -741.000374942800 -0.000077947746 -741.000372975918 0.000001966882 -741.000375358838 -0.000002382920 -741.000375366335 -0.000000007497 -741.000375388968 -0.000000022633 -741.000375390703 -0.000000001735 -741.000375390888 -0.000000000185 -741.000375390895 -0.000000000007 -741.000375391 18 7.375747389497e+02 -3.847804257389e+03 1.310455659939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.54D-15 1.08D-09 XBig12= 2.55D+02 8.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.54D-15 1.08D-09 XBig12= 9.75D+01 2.37D+00. 90 vectors produced by pass 2 Test12= 7.54D-15 1.08D-09 XBig12= 3.25D-01 7.82D-02. 90 vectors produced by pass 3 Test12= 7.54D-15 1.08D-09 XBig12= 2.64D-04 2.60D-03. 53 vectors produced by pass 4 Test12= 7.54D-15 1.08D-09 XBig12= 4.14D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 7.54D-15 1.08D-09 XBig12= 2.29D-12 2.26D-07. 1 vectors produced by pass 6 Test12= 7.54D-15 1.08D-09 XBig12= 8.29D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.554 14.552 123.349 3.966 -1.541 117.074 250.449 57.501 205.369 15.506 -12.404 235.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.600S 2018-02-16T10:38:53.000+01:00 -18.77955 -18.77792 -18.77729 -14.07686 -14.07626 -13.98329 -10.07593 -10.04471 -10.04437 -9.96351 -9.93007 -9.92473 -9.91217 -9.90836 -9.89576 -1.01735 -0.98973 -0.98782 -0.90261 -0.86586 -0.82262 -0.77442 -0.69218 -0.66791 -0.63742 -0.61644 -0.60124 -0.58157 -0.55635 -0.53304 -0.51818 -0.47172 -0.45763 -0.44300 -0.41921 -0.41803 -0.41092 -0.40392 -0.40013 -0.39228 -0.38528 -0.37743 -0.36283 -0.35725 -0.34593 -0.33513 -0.33092 -0.32525 -0.31746 -0.30801 -0.29828 -0.27382 -0.27012 -0.26821 -0.25150 -0.22892 -0.16894 -0.10054 -0.06648 -0.01159 0.03719 0.05708 0.06410 0.07326 0.08122 0.09830 0.10529 0.11142 0.11771 0.12230 0.12877 0.13662 0.14065 0.14397 0.14942 0.15285 0.15712 0.16885 0.17520 0.17849 0.18443 0.18544 0.19519 0.20637 0.22321 0.22839 0.23602 0.24955 0.25282 0.25948 0.27324 0.28214 0.28809 0.29391 0.30132 0.31113 0.32233 0.32755 0.33182 0.35330 0.36089 0.38427 0.38892 0.39988 0.40731 0.41786 0.42686 0.44044 0.45509 0.47227 0.47460 0.48316 0.49102 0.51929 0.53221 0.54091 0.55278 0.55805 0.57509 0.58537 0.61920 0.64236 0.67306 0.69649 0.71177 0.75138 0.75783 0.76988 0.78329 0.80229 0.81747 0.82320 0.83159 0.85309 0.85783 0.86969 0.88143 0.88886 0.92923 0.95633 0.96433 0.96630 1.00790 1.03344 1.04337 1.05654 1.07213 1.07538 1.10169 1.10654 1.14503 1.14950 1.15848 1.16679 1.19034 1.21299 1.28230 1.29515 1.37297 1.40277 1.44975 1.52692 1.61315 1.71790 1.75225 22.31075 22.40248 22.46977 22.53344 22.58311 22.58437 22.64139 22.65033 22.67088 31.42384 31.45350 31.50314 41.50030 41.53724 41.55790 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.213006 -0.213501 -0.221224 -0.368904 -0.378229 -0.295105 0.101829 -0.447355 -0.398980 0.135868 0.157589 -0.384095 -0.705241 0.151523 -0.628140 0.218503 0.261751 0.249585 0.214501 0.229426 0.193678 0.231250 0.253606 0.219733 0.367048 0.365463 0.256313 0.223806 0.229600 0.192707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N C C C C C C C C C -0.213006 -0.213501 -0.221224 -0.001856 -0.012766 -0.038792 0.101829 0.032899 0.065106 0.135868 0.157589 0.039008 -0.000652 0.151523 0.017974 0.00000 1.19113123e-01 1.88930005e-01 3.29812021e-01 1.49553882e+02 1.45517824e+01 1.23348905e+02 3.96552069e+00 -1.54117120e+00 1.17073688e+02 -9.5802 -5.8973 0.0001 0.0003 0.0007 6.5990 26.0675 48.5468 68.2472 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 26.0101 48.5010 68.2157 79.5313 104.9816 131.5468 139.9095 155.1048 172.7999 196.1160 215.4175 245.2325 256.9324 282.7685 305.9451 356.8326 371.3792 391.4413 438.5003 483.1281 497.1886 592.2481 628.1304 652.5509 661.8443 672.5145 700.8682 750.0189 756.5003 769.2056 786.7587 793.2951 913.2918 918.2815 969.5325 990.1302 1006.7135 1035.7324 1055.3514 1081.2530 1095.1739 1120.8453 1146.2099 1159.8664 1174.5935 1208.2097 1240.7513 1277.7314 1292.2426 1301.1663 1319.0644 1332.7011 1364.7197 1373.7775 1375.0073 1376.9703 1402.7862 1436.0777 1444.2480 1454.3514 1466.3450 1467.9323 1473.6664 1487.0179 1489.6923 1496.7937 1612.7304 1647.8527 1676.6791 2831.1453 2878.9926 2979.9439 2995.6447 3008.6450 3016.9097 3019.4888 3042.4772 3078.2200 3084.8131 3101.3295 3104.5353 3450.7571 3518.5196 3520.6930 7.3768 4.0417 2.0809 2.3552 2.1741 3.0209 5.0501 9.7571 3.3889 2.3974 1.7554 1.4675 1.7690 2.8006 3.5276 11.2456 10.6054 3.1817 4.1278 8.9860 4.3254 8.1840 3.8858 2.2028 1.4576 2.2809 6.3762 2.9168 2.0314 1.3633 1.6373 1.3531 2.8561 2.1062 2.2005 3.4100 2.0494 2.3840 2.1427 2.2706 1.5742 1.7696 2.6072 3.3370 3.0239 2.9274 1.4099 1.2752 1.5472 1.6624 1.4437 1.5764 8.3761 1.7605 1.5301 1.5416 1.2014 1.1487 1.0960 1.1865 1.0834 1.0705 1.0430 1.0709 1.0521 1.0574 6.8109 8.5088 5.5064 1.0711 1.0557 1.0598 1.0371 1.0773 1.0750 1.0728 1.1015 1.0996 1.0988 1.1001 1.0998 1.0746 1.0760 1.0779 0.0029 0.0056 0.0057 0.0088 0.0141 0.0308 0.0582 0.1383 0.0596 0.0543 0.0480 0.0520 0.0688 0.1319 0.1945 0.8437 0.8618 0.2872 0.4676 1.2358 0.6300 1.6913 0.9033 0.5527 0.3762 0.6078 1.8454 0.9667 0.6850 0.4753 0.5971 0.5017 1.4036 1.0464 1.2187 1.9697 1.2237 1.5068 1.4061 1.5640 1.1125 1.3098 2.0182 2.6450 2.4581 2.5178 1.2789 1.2266 1.5222 1.6583 1.4800 1.6497 9.1913 1.9576 1.7045 1.7222 1.3930 1.3957 1.3469 1.4787 1.3725 1.3591 1.3346 1.3952 1.3757 1.3957 10.4370 13.6131 9.1205 5.0584 5.1554 5.5449 5.4835 5.7453 5.7646 5.7627 6.0075 6.1390 6.1607 6.2340 6.2452 7.5395 7.8484 7.8720 0.5345 0.7527 1.4460 1.8557 2.3018 0.5510 0.4896 11.5278 0.8940 0.0845 1.1365 0.2094 0.9211 3.2855 5.7752 25.2275 13.9703 10.1451 23.4492 16.7298 16.8787 0.3602 5.9335 27.8510 71.8196 33.1012 4.2402 11.9293 4.0359 7.5931 230.8142 5.5965 8.4649 0.6247 3.3700 0.8351 9.8661 9.8845 8.2352 9.4682 22.3537 3.3468 34.3417 32.8343 32.8710 34.6301 13.6424 35.8004 49.7522 156.7623 51.8478 65.0768 216.0635 2.9618 9.4428 17.9254 23.8177 2.2347 16.0020 17.7751 5.5635 13.4160 9.5499 18.2626 11.5142 6.5190 303.6786 66.9855 627.2208 117.0305 153.5525 21.5748 21.8581 7.5230 50.7281 20.5144 8.0789 37.5561 26.5008 17.5229 15.0164 0.5970 80.7750 47.9531 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 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