Gaussian 09 GINC-KIMIK2065 CBGUSER 000232119 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19251.inp" -scrdir="/scratch/" chk=000232119.chk nprocshared=4 mem=3GB #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 000232119 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 4 10 10 10 11 23 5 6 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 24 25 26 1.4809 1.3818 1.2149 1.3931 1.4782 1.0174 1.5306 1.53 1.1109 1.5336 1.1087 1.1057 1.533 1.1082 1.1074 1.5354 1.1064 1.1075 1.5354 1.1076 1.1064 1.1059 1.1072 1.1036 1.1086 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 10 11 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 11 23 23 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 3 3 24 25 26 25 26 26 116.7161 118.681 118.9669 116.9001 102.2346 107.783 107.6853 113.4356 112.8335 112.1012 109.9924 109.5082 110.1831 110.5435 110.854 105.6757 110.1728 109.7999 109.7269 110.6075 110.5415 105.9074 111.406 109.6113 109.8562 109.9754 109.8401 106.0084 111.3933 109.7905 109.6654 109.9149 109.9945 105.9364 111.3755 109.8994 109.7145 109.9134 109.6946 106.1056 123.9946 108.2169 127.7228 109.0582 110.4343 112.4255 107.7615 109.1185 107.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 11 11 23 23 10 10 10 23 23 23 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 12 2 3 1 2 1 2 24 25 26 24 25 26 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 159.1496 -81.0534 40.0774 -6.722 170.5272 164.3837 -18.4997 11.2231 -171.6603 144.5927 26.3549 -94.247 -61.6987 -179.9365 59.4616 170.9822 49.3101 -66.5154 55.2221 -66.45 177.7246 -73.6404 164.6875 48.8621 -167.5752 70.3657 -45.6466 -55.143 -177.2021 66.7856 74.0928 -47.9662 -163.9785 -54.7388 -176.6904 67.2096 66.3141 -55.6374 -171.7375 -176.8442 61.2043 -54.8958 54.4776 -67.5117 176.4818 176.0578 54.0684 -61.938 -66.9671 171.0435 55.037 56.0056 178.0561 -65.6417 177.7462 -60.2033 56.0989 -65.9522 56.0983 172.4005 -55.8176 -177.86 65.8413 66.0998 -55.9426 -172.2414 -177.6311 60.3265 -55.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4377 LenP2D= 15142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.99D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00504 0.00519 0.00562 0.00653 0.00691 0.01786 0.01886 0.01909 0.01951 0.03745 0.03974 0.04045 0.04667 0.04737 0.04808 0.04899 0.05496 0.05552 0.05972 0.06029 0.07049 0.07122 0.07369 0.07641 0.07904 0.07954 0.08040 0.08100 0.08232 0.08566 0.08736 0.12006 0.12022 0.14158 0.15670 0.15730 0.16010 0.16136 0.16381 0.17700 0.21618 0.22158 0.24481 0.25687 0.27598 0.27690 0.27931 0.28642 0.29368 0.29647 0.29948 0.32555 0.32751 0.32787 0.32839 0.32860 0.32888 0.32914 0.32981 0.32989 0.33010 0.33057 0.33199 0.33231 0.33725 0.34832 0.38084 0.44324 0.44994 0.53457 0.81306 RFO step: Lambda=-1.58462441D-07. 1 2 3 0.00129942 0.00000300 0.00000000 0.00000375 0.00000356 0.00000356 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.82783 2.66417 2.38112 2.60515 2.76628 1.92746 2.90095 2.90896 2.09338 2.93015 2.09402 2.08975 2.92851 2.08800 2.09477 2.92540 2.09130 2.09697 2.92475 2.09683 2.09112 2.09212 2.09693 2.09041 2.08194 2.09035 2.02126 2.13082 2.04500 2.10736 1.85724 1.92060 1.87895 1.95765 1.93620 1.91101 1.92499 1.89847 1.91531 1.91535 1.93514 1.87356 1.92423 1.91275 1.89557 1.93055 1.91529 1.88469 1.94476 1.91222 1.90883 1.92811 1.90522 1.86280 1.94201 1.90749 1.91418 1.90763 1.92864 1.86207 1.93882 1.92127 1.90607 1.92383 1.90605 1.86624 2.17957 1.90236 2.20124 1.94435 1.88019 1.94630 1.89604 1.89992 1.89578 2.72798 -1.43040 0.65119 -0.05857 3.08890 3.13852 0.00290 -0.00575 -3.14137 2.08554 0.00768 -2.07099 -1.05328 -3.13114 1.07338 3.08946 0.98804 -1.05686 0.98838 -1.11303 3.12525 -1.15480 3.02697 0.98207 -3.05598 1.09827 -0.95691 -0.99207 -3.12101 1.10700 1.16529 -0.96365 -3.01882 -0.96621 -3.10528 1.14175 1.12504 -1.01404 -3.05019 -3.09138 1.05273 -0.98342 0.97124 -1.13707 3.11049 3.08962 0.98131 -1.05431 -1.11592 3.05895 1.02333 0.96251 3.09840 -1.14087 3.09242 -1.05486 0.98904 -1.14756 0.98833 3.03224 -0.96510 -3.09951 1.13829 1.14313 -0.99128 -3.03666 -3.09600 1.05277 -0.99261 0.00009 -0.00008 0.00006 -0.00011 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00043 -0.00003 0.00018 -0.00031 0.00006 -0.00007 -0.00016 -0.00010 -0.00006 0.00004 0.00000 -0.00004 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00008 0.00002 -0.00001 -0.00009 -0.00009 0.00007 0.00009 0.00005 -0.00033 -0.00017 0.00006 0.00016 0.00021 -0.00027 0.00021 0.00017 -0.00008 -0.00002 0.00000 -0.00014 0.00009 0.00014 -0.00003 -0.00004 0.00000 -0.00004 0.00007 -0.00002 -0.00002 0.00000 0.00001 -0.00012 0.00000 0.00006 0.00003 0.00000 0.00003 -0.00004 -0.00007 0.00005 -0.00004 0.00007 0.00003 -0.00011 0.00026 -0.00015 -0.00023 0.00025 0.00011 -0.00005 -0.00003 -0.00005 0.00029 0.00021 0.00017 -0.00242 -0.00261 -0.00322 -0.00342 0.00160 0.00141 0.00354 0.00358 0.00342 -0.00145 -0.00141 -0.00157 0.00005 0.00019 -0.00003 0.00039 0.00052 0.00030 -0.00003 0.00010 -0.00012 -0.00031 -0.00023 -0.00036 -0.00042 -0.00035 -0.00048 -0.00003 0.00005 -0.00008 -0.00022 -0.00023 -0.00027 -0.00018 -0.00018 -0.00022 -0.00024 -0.00024 -0.00028 0.00015 0.00018 0.00011 0.00014 0.00018 0.00011 0.00009 0.00013 0.00005 0.00019 0.00007 0.00010 0.00025 0.00012 0.00015 0.00025 0.00013 0.00015 -0.00010 0.00004 -0.00002 -0.00015 -0.00001 -0.00007 -0.00010 0.00004 -0.00002 0.00006 -0.00015 -0.00002 0.00006 -0.00013 0.00002 -0.00006 -0.00008 -0.00002 0.00019 -0.00005 -0.00001 0.00015 0.00002 -0.00005 -0.00007 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00002 -0.00008 -0.00002 0.00036 -0.00033 0.00008 0.00008 -0.00014 0.00008 -0.00002 -0.00007 -0.00010 0.00012 0.00006 -0.00003 0.00000 -0.00004 -0.00010 0.00002 0.00004 0.00005 0.00003 -0.00003 0.00006 0.00010 -0.00002 -0.00006 -0.00006 -0.00002 0.00005 0.00001 0.00012 -0.00008 -0.00007 -0.00003 0.00008 0.00003 -0.00006 0.00007 -0.00009 -0.00003 -0.00012 -0.00008 0.00020 0.00005 -0.00003 -0.00017 0.00002 -0.00001 0.00015 0.00079 0.00098 0.00085 -0.00065 -0.00058 -0.00044 -0.00037 -0.00085 -0.00078 -0.00115 -0.00118 -0.00125 -0.00073 -0.00076 -0.00083 0.00034 0.00035 0.00031 0.00015 0.00016 0.00012 0.00020 0.00022 0.00017 -0.00038 -0.00038 -0.00038 -0.00018 -0.00018 -0.00018 -0.00021 -0.00021 -0.00021 0.00010 0.00007 0.00005 0.00017 0.00014 0.00012 0.00010 0.00006 0.00005 -0.00004 0.00002 -0.00002 -0.00006 0.00001 -0.00003 -0.00005 0.00001 -0.00003 -0.00020 -0.00004 -0.00010 -0.00007 0.00009 0.00003 -0.00017 -0.00001 -0.00007 0.00017 0.00003 0.00008 0.00016 0.00002 0.00007 0.00003 -0.00010 -0.00005 0.00049 -0.00018 0.00016 -0.00025 -0.00007 -0.00005 -0.00022 -0.00018 -0.00008 0.00022 -0.00005 -0.00005 0.00011 0.00002 -0.00007 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 -0.00001 -0.00007 -0.00004 0.00001 -0.00003 -0.00017 -0.00014 0.00041 -0.00027 0.00013 -0.00025 -0.00031 0.00014 0.00014 0.00014 -0.00037 0.00033 0.00022 -0.00011 -0.00002 -0.00004 -0.00024 0.00011 0.00018 0.00001 -0.00001 -0.00004 0.00002 0.00018 -0.00005 -0.00008 -0.00006 -0.00001 -0.00007 0.00001 0.00018 -0.00005 -0.00007 0.00000 0.00005 -0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00023 0.00018 0.00006 -0.00019 0.00022 -0.00006 -0.00003 -0.00004 0.00010 0.00109 0.00118 0.00102 -0.00307 -0.00319 -0.00367 -0.00378 0.00075 0.00063 0.00239 0.00240 0.00217 -0.00218 -0.00217 -0.00240 0.00039 0.00054 0.00027 0.00054 0.00069 0.00042 0.00016 0.00031 0.00005 -0.00068 -0.00061 -0.00073 -0.00061 -0.00053 -0.00065 -0.00024 -0.00016 -0.00028 -0.00012 -0.00016 -0.00022 -0.00001 -0.00005 -0.00010 -0.00014 -0.00018 -0.00024 0.00011 0.00020 0.00009 0.00008 0.00018 0.00007 0.00004 0.00014 0.00003 -0.00001 0.00003 0.00000 0.00018 0.00021 0.00018 0.00008 0.00011 0.00009 0.00006 0.00007 0.00006 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00007 2.82832 2.66399 2.38128 2.60490 2.76620 1.92741 2.90072 2.90878 2.09329 2.93038 2.09397 2.08970 2.92863 2.08802 2.09469 2.92535 2.09129 2.09692 2.92473 2.09676 2.09111 2.09210 2.09686 2.09037 2.08195 2.09032 2.02109 2.13068 2.04541 2.10709 1.85737 1.92035 1.87864 1.95778 1.93634 1.91114 1.92462 1.89880 1.91553 1.91524 1.93512 1.87351 1.92399 1.91285 1.89575 1.93056 1.91528 1.88465 1.94478 1.91239 1.90878 1.92803 1.90516 1.86279 1.94194 1.90751 1.91435 1.90758 1.92857 1.86207 1.93887 1.92123 1.90605 1.92386 1.90603 1.86625 2.17934 1.90254 2.20129 1.94417 1.88041 1.94624 1.89601 1.89989 1.89587 2.72906 -1.42921 0.65221 -0.06164 3.08572 3.13486 -0.00088 -0.00500 -3.14074 2.08793 0.01008 -2.06882 -1.05546 -3.13331 1.07098 3.08984 0.98858 -1.05659 0.98892 -1.11235 3.12567 -1.15464 3.02728 0.98212 -3.05667 1.09766 -0.95764 -0.99268 -3.12154 1.10635 1.16505 -0.96381 -3.01911 -0.96633 -3.10544 1.14153 1.12503 -1.01409 -3.05030 -3.09152 1.05255 -0.98365 0.97135 -1.13687 3.11059 3.08970 0.98149 -1.05424 -1.11588 3.05909 1.02336 0.96250 3.09843 -1.14087 3.09260 -1.05465 0.98923 -1.14749 0.98845 3.03233 -0.96503 -3.09944 1.13835 1.14314 -0.99127 -3.03666 -3.09606 1.05271 -0.99268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000021 0.005223 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.330624e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 4 10 10 10 11 23 5 6 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 24 25 26 1.4964 1.4098 1.26 1.3786 1.4639 1.02 1.5351 1.5394 1.1078 1.5506 1.1081 1.1058 1.5497 1.1049 1.1085 1.5481 1.1067 1.1097 1.5477 1.1096 1.1066 1.1071 1.1096 1.1062 1.1017 1.1062 -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 = 0.0001|-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 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 4 10 10 11 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 11 23 23 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 3 3 24 25 26 25 26 26 115.8095 122.087 117.1697 120.7431 106.4122 110.0424 107.6557 112.1649 110.9362 109.4927 110.2938 108.774 109.7389 109.7414 110.8754 107.3469 110.2504 109.5924 108.6083 110.6121 109.7382 107.9848 111.4267 109.5619 109.3679 110.4724 109.1613 106.7305 111.269 109.2912 109.6744 109.2989 110.5027 106.6887 111.0863 110.0808 109.2095 110.2271 109.2086 106.9276 124.88 108.9973 126.1217 111.4031 107.727 111.5146 108.6352 108.8576 108.62 -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 = -0.0001|-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 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 10 10 10 4 4 11 11 23 23 10 10 10 23 23 23 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 12 2 3 1 2 1 2 24 25 26 24 25 26 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 156.3016 -81.9557 37.3107 -3.356 176.981 179.8241 0.1663 -0.3295 -179.9873 119.4927 0.44 -118.6591 -60.3483 -179.4009 61.4999 177.0128 56.6106 -60.5535 56.6301 -63.7722 179.0638 -66.1652 173.4325 56.2685 -175.095 62.9261 -54.8269 -56.8415 -178.8204 63.4266 66.7661 -55.2129 -172.9658 -55.3596 -177.9197 65.4175 64.4598 -58.1003 -174.7631 -177.1228 60.3171 -56.3457 55.6479 -65.1492 178.2182 177.022 56.2248 -60.4078 -63.9377 175.2652 58.6326 55.1475 177.5254 -65.3672 177.1829 -60.4393 56.6681 -65.7505 56.6273 173.7347 -55.2959 -177.5888 65.2194 65.4968 -56.7962 -173.9879 -177.3875 60.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 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1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 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0.51438 0.27230 0.51215 0.25108 0.51097 0.28034 0.51563 0.28062 0.51418 0.28813 0.51385 0.28463 0.51508 0.28079 0.51584 0.28026 0.51393 0.29501 0.49437 0.19100 0.51278 0.25946 0.50325 0.22914 0.51379 0.26210 0.0530 -1.4424 -1.6193 2.1692 -56.5101 -67.4862 -68.0336 4.5731 5.4168 -0.8406 7.4999 -3.4762 -4.0236 4.5731 5.4168 -0.8406 -61.6669 -19.4365 13.5307 -2.6981 -17.1261 -8.3114 -1.6284 -11.2461 3.6832 -0.5218 -2418.8707 -414.7448 -200.0831 -4.8924 10.0583 -22.9287 -12.0789 -18.5391 -6.8161 -505.1309 -469.0580 -103.6229 3.9119 -8.9233 3.7774 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367911 0.000000 2.270118 2.352915 0.000000 1.496425 2.800355 3.649885 0.000000 2.427752 4.219888 4.664757 1.535115 0.000000 2.487530 3.317260 4.326197 1.539354 2.551322 0.000000 3.817550 5.204581 6.069519 2.532190 1.550570 2.984715 0.000000 3.855359 4.500731 5.811955 2.534280 2.987039 1.549703 2.552619 0.000000 4.317561 5.510035 6.517290 2.967422 2.560175 2.556770 1.548054 1.547709 0.000000 1.409817 1.260035 1.378588 2.462499 3.697805 3.185338 4.957104 4.585680 5.367417 0.000000 3.668862 2.907510 1.463850 4.937528 6.058336 5.499355 7.410216 6.958614 7.814814 2.487440 0.000000 2.114705 2.453879 3.887866 1.107767 2.190669 2.175957 2.839737 2.826025 3.401144 2.564744 4.989479 0.000000 2.619312 4.764988 4.759436 2.163194 1.108107 2.815016 2.189269 3.392444 2.840854 4.019004 6.213135 3.092073 0.000000 2.666521 4.399449 4.669483 2.173973 1.105850 3.504279 2.202088 3.988887 3.524108 3.828984 6.023835 2.503649 1.783683 0.000000 2.756321 2.788725 4.077323 2.175120 3.501299 1.104920 3.984036 2.197276 3.518444 2.941842 5.030156 2.475858 3.814127 4.330172 0.000000 2.677107 3.966327 4.421251 2.165039 2.810781 1.108504 3.383750 2.188761 2.832706 3.541610 5.656839 3.080859 2.619845 3.811647 1.790526 0.000000 4.607892 6.195722 6.849939 3.490168 2.185883 3.986732 1.106670 3.515788 2.195354 5.840448 8.234556 3.846063 2.508911 2.539272 5.030192 4.205072 0.000000 4.172725 5.123195 6.312440 2.814668 2.185602 3.403134 1.109668 2.834990 2.180714 5.101733 7.551320 2.671203 3.100900 2.512550 4.222983 4.072096 1.778514 0.000000 4.204253 4.366378 6.048847 2.812345 3.401190 2.183791 2.834780 1.109593 2.182141 4.719788 7.083076 2.651220 4.075904 4.224225 2.505254 3.100078 3.846903 2.666009 0.000000 4.663069 5.168847 6.458571 3.493849 3.990973 2.186502 3.516089 1.106576 2.195366 5.297778 7.532545 3.828801 4.217812 5.036203 2.536292 2.513371 4.363053 3.845669 1.777896 0.000000 5.375523 6.391572 7.564801 3.968742 3.519456 3.517912 2.190667 2.192239 1.107100 6.367981 8.830156 4.223515 3.852005 4.366392 4.362678 3.845917 2.540217 2.497174 2.502294 2.541761 0.000000 4.499592 5.996156 6.664617 3.386500 2.840599 2.835555 2.181324 2.181010 1.109648 5.663558 8.014187 4.085142 2.671809 3.853322 3.847264 2.660606 2.503996 3.093021 3.094121 2.505377 1.781115 0.000000 2.342263 3.224865 1.019966 3.835735 4.575231 4.554256 6.071198 6.054850 6.569284 2.055475 2.170179 4.290144 4.460343 4.539966 4.503609 4.440489 6.730076 6.456938 6.436056 6.706948 7.654573 6.573604 0.000000 4.293479 3.667278 2.132694 5.582460 6.720215 5.916680 8.074300 7.417214 8.329326 3.220026 1.106196 5.765269 6.740545 6.796519 5.380298 5.919524 8.900513 8.310580 7.639054 7.864424 9.361838 8.422055 2.577370 0.000000 3.909969 2.433143 2.082965 4.939180 6.214683 5.419927 7.429426 6.775861 7.773732 2.534408 1.101717 4.785782 6.528536 6.225512 4.799393 5.758201 8.337854 7.437331 6.748691 7.325747 8.722707 8.098812 3.015816 1.793408 0.000000 4.290745 3.658148 2.134044 5.600549 6.572833 6.360165 7.972199 7.795690 8.542600 3.216479 1.106164 5.590412 6.745462 6.360651 5.980604 6.535609 8.725567 8.069535 7.882052 8.449962 9.558028 8.761199 2.585165 1.799519 1.793210 0.000000 2.9432903 0.4942009 0.4582782 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4369 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.97D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.107193677193 -518.090365493814 0.016828183379 -518.314567667962 -0.224202174149 -518.277058183052 0.037509484910 -518.375755413920 -0.098697230868 -518.401705404965 -0.025949991045 -518.401994698712 -0.000289293747 -518.402080716054 -0.000086017342 -518.402082686201 -0.000001970147 -518.402031657130 0.000051029070 -518.402031784177 -0.000000127046 -518.402031751986 0.000000032191 -518.402031801453 -0.000000049467 -518.402031804505 -0.000000003051 -518.402031804544 -0.000000000039 -518.402031804546 -0.000000000002 -518.402031804560 -0.000000000014 -518.402031805 17 5.161763270530e+02 -2.510129433724e+03 8.255667191524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08437028e-02 -5.67486276e-01 -6.37071724e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001484269 -0.010732016 -0.008953741 -0.009821760 0.035878872 0.052674812 -0.013812577 0.001826358 0.018499390 -0.005849265 -0.007731474 -0.007476502 0.003135055 -0.002666114 0.003074981 -0.003097256 0.007411929 0.002751347 0.007139342 -0.006991726 0.000305099 0.004320919 0.008568308 -0.000464004 0.007256455 0.001681207 0.000301794 -0.004207534 -0.027947972 -0.053383028 0.000566805 0.007559818 -0.005032977 0.004112332 0.001334526 -0.002327212 0.000152131 0.003688605 0.000371120 -0.001183878 0.000769651 0.001596301 0.000659824 -0.001607203 0.000986122 0.001628117 -0.003905325 -0.000201362 0.000592772 -0.000662209 0.000066798 -0.000306039 0.001370446 0.001347035 0.000125619 -0.001234684 0.001411402 0.000025559 0.000753394 -0.000110971 0.001136436 0.000257505 0.000515141 -0.001435946 -0.000426010 -0.001602765 0.005976070 -0.000116822 -0.002074939 -0.001897982 -0.000431175 0.000157203 0.004423813 -0.003305057 -0.003552814 -0.001123282 -0.003342833 0.001121771 0.053383028 0.010919270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.410358491468 -518.410524116092 -0.000165624624 -518.410535509165 -0.000011393073 -518.410534023761 0.000001485403 -518.410535965262 -0.000001941501 -518.410535962110 0.000000003152 -518.410535996805 -0.000000034695 -518.410535999872 -0.000000003067 -518.410535999923 -0.000000000051 -518.410535999921 0.000000000002 -518.410536000 10 5.158298689619e+02 -2.497137577118e+03 8.193015137336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 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 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 -18.784008 -18.733121 -14.024318 -10.033212 -9.946161 -9.927644 -9.892036 -9.890100 -9.889838 -9.888775 -9.885606 -0.990998 -0.911346 -0.843850 -0.749346 -0.675294 -0.666971 -0.637048 -0.555726 -0.546018 -0.524925 -0.493992 -0.482191 -0.426194 -0.418745 -0.409197 -0.389659 -0.388649 -0.380503 -0.365238 -0.350132 -0.348249 -0.335106 -0.330135 -0.319538 -0.297548 -0.288078 -0.275743 -0.270252 -0.264662 -0.231279 -0.216905 -0.211024 0.006082 0.052862 0.077062 0.097055 0.104908 0.108310 0.114978 0.116755 0.128358 0.135030 0.137637 0.148711 0.153711 0.173290 0.177359 0.181218 0.189285 0.192477 0.195080 0.204564 0.214153 0.216383 0.226600 0.227323 0.234636 0.239565 0.250400 0.277057 0.288557 0.301085 0.304391 0.311166 0.322347 0.326452 0.356091 0.359696 0.366871 0.377823 0.389185 0.410338 0.419516 0.448753 0.455276 0.466338 0.479823 0.491215 0.497226 0.522239 0.531072 0.568318 0.583266 0.616825 0.670014 0.698292 0.712508 0.757131 0.810243 0.824651 0.843204 0.861734 0.874882 0.891954 0.921983 0.956983 0.962346 0.971839 1.009047 1.031068 1.050958 1.062559 1.072437 1.098137 1.113414 1.114449 1.149284 1.166602 1.183977 1.208620 1.220331 1.273225 1.301387 1.386960 1.409507 1.450615 1.669104 1.786530 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1.879618 2.619960 2.559003 2.758436 2.868195 2.844259 2.910476 2.834399 2.984961 2.965751 3.075423 3.028610 2.874922 3.024548 2.846767 2.594367 2.635374 2.646333 2.601508 2.601641 2.662306 2.724396 2.722311 2.725283 2.709507 3.155629 2.799657 3.108011 3.406903 2.925943 5.114687 5.213180 57.395827 57.418814 57.393277 57.411516 57.412232 57.369501 57.378596 57.388550 80.074063 105.845477 105.845451 5.158298689619D+02 PT1045.400S 2017-12-20T15:11:30.000+01:00 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.311043 -0.262535 -0.383274 0.018784 -0.453289 -0.440700 -0.400620 -0.405874 -0.392423 0.294387 -0.621032 0.250897 0.211760 0.213319 0.236772 0.208684 0.203746 0.197699 0.201522 0.204132 0.203907 0.191060 0.314634 0.227758 0.267615 0.224114 0.00000 -9.92764 -9.89204 -9.89010 -9.88984 -9.88877 -9.88561 -0.99100 -0.91135 -0.84385 -0.74935 -0.67529 -0.66697 -0.63705 -0.55573 -0.54602 -0.52492 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-0.14032 0.06772 -0.34078 0.36491 0.26576 1.31385 -0.17843 0.93448 -1.29714 0.29230 -0.36820 0.21968 -0.10156 0.05485 -0.10018 0.04846 0.02138 0.11222 -0.01305 -0.02823 -0.10947 -0.13313 0.31888 0.16274 -0.17296 0.17876 0.10631 -0.25688 0.07107 -0.00736 0.21669 0.08517 -0.19204 -0.27204 -0.50776 0.33568 0.65766 0.20744 -0.00460 -0.15024 0.26848 0.26846 0.12459 0.06215 -0.09261 0.15672 0.07013 0.02452 -0.00687 0.08269 0.05102 -0.61446 0.07146 0.18555 -0.83203 -0.97142 -0.93150 0.47619 0.01050 0.26933 -0.23025 -0.71737 0.62486 -1.66274 -0.12842 -0.85380 0.00617 0.13565 0.14518 0.02890 0.07096 -0.21189 -0.01591 -0.07128 -0.00023 0.18453 -0.23268 0.09180 -0.03718 -0.00338 -0.01741 -0.03622 -0.16868 0.01439 0.00102 -0.00057 0.00063 -0.00650 0.02960 0.00123 -0.00468 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13237 0.85933 0.94465 0.90987 0.96755 1.23489 1.21913 0.18672 0.44620 0.42699 1.13251 0.85922 0.97151 0.85276 1.28155 1.06107 1.04328 0.45194 0.34857 0.29770 1.15908 0.83130 0.81911 0.69144 0.94615 1.12244 1.05954 0.09001 0.37348 0.29055 1.17449 0.81404 0.74648 0.54836 0.71419 0.89613 0.91880 -0.02965 0.03191 0.13722 1.17428 0.81420 0.72383 0.63241 0.86160 0.88925 0.91564 0.07603 0.16095 0.19628 1.17428 0.81421 0.72477 0.62362 0.88435 0.87937 0.90382 0.11688 0.13386 0.17399 1.17430 0.81428 0.72287 0.62510 0.86704 0.88272 0.90255 0.11471 0.10914 0.18271 1.17430 0.81427 0.72253 0.63049 0.85083 0.89321 0.90923 0.06757 0.14464 0.19171 1.17431 0.81429 0.72318 0.62632 0.89273 0.85473 0.90494 0.14449 0.06307 0.18867 1.17454 0.81436 0.80059 0.13225 0.82609 0.80628 0.83075 0.06711 0.13252 0.10874 1.17424 0.81445 0.73149 0.69587 0.79074 0.94243 0.95707 0.09143 0.20140 0.20981 0.51258 0.25491 0.51172 0.28567 0.51360 0.27432 0.51278 0.25125 0.51142 0.29223 0.51498 0.28161 0.51311 0.29004 0.51278 0.28749 0.51464 0.28215 0.51492 0.28387 0.51311 0.29750 0.49136 0.18519 0.51161 0.26292 0.50443 0.22448 0.51159 0.26214 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.327712 -0.300114 -0.383103 0.048015 -0.444463 -0.429144 -0.395424 -0.398778 -0.386718 0.306781 -0.608940 0.232514 0.202608 0.212087 0.235969 0.196342 0.203410 0.196853 0.199729 0.203210 0.201207 0.189385 0.323454 0.225474 0.271091 0.226267 0.00000 -3.17797893e-02 -4.67305413e-01 -7.65231432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0808 -1.1878 -1.9450 2.2804 -54.7623 -67.9164 -68.1101 3.5710 6.2401 -1.2556 8.8339 -4.3201 -4.5138 3.5710 6.2401 -1.2556 -65.6229 -15.3984 13.5412 -1.7704 -13.7630 -10.2588 -2.0315 -9.1212 3.5036 0.2946 -2457.6078 -420.6137 -196.8490 -14.8448 25.5507 -29.1956 -13.9198 -8.1679 -9.0787 -516.1092 -477.7712 -104.2804 1.8956 -2.3273 -0.6231 0 -518.410536 6.059E-9 4.935E-5 6.567819,-3.2119028,-3.3559162,2.6549353,4.6393388,-0.933472 C01 [X(C8H15N1O2)] -0.0317798 -0.4673054 -0.7652314 @ -0.000136745 -0.000024340 0.000058198 0.000031929 0.000034259 0.000043243 0.000131367 0.000058948 -0.000022716 0.000213952 0.000061158 0.000060554 -0.000129672 0.000005262 -0.000027825 -0.000084539 -0.000055788 -0.000047989 0.000044633 0.000042400 0.000023134 0.000006460 0.000016454 0.000016434 -0.000008994 0.000009299 -0.000011360 -0.000089153 -0.000111847 -0.000119795 0.000025541 -0.000066924 0.000033751 -0.000013395 0.000000500 -0.000018041 0.000026773 -0.000014142 0.000024210 0.000026798 0.000008693 -0.000005509 -0.000011417 0.000007012 -0.000017383 -0.000000603 0.000010934 0.000014739 0.000019200 0.000029205 0.000012190 0.000005029 0.000021908 -0.000013347 -0.000002844 0.000011593 -0.000028562 0.000001521 0.000004059 -0.000007006 -0.000007254 0.000015992 -0.000008377 -0.000005431 0.000011123 0.000015899 -0.000047292 -0.000016458 0.000023195 0.000001414 -0.000031338 0.000001815 -0.000011945 -0.000010144 0.000003830 0.000014666 -0.000017820 -0.000003285 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232119 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19844.inp" -scrdir="/scratch/" chk=000232119-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232119 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000391 0.000089 0.077973 0.030210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.719631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.5956659734 140 324 140 43 43 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 26 26 26 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367910 0.000000 2.270118 2.352915 0.000000 1.496425 2.800355 3.649884 0.000000 2.427752 4.219887 4.664758 1.535114 0.000000 2.487530 3.317259 4.326197 1.539353 2.551322 0.000000 3.817551 5.204580 6.069519 2.532190 1.550570 2.984714 0.000000 3.855359 4.500730 5.811955 2.534279 2.987039 1.549703 2.552619 0.000000 4.317561 5.510035 6.517290 2.967422 2.560175 2.556770 1.548053 1.547709 0.000000 1.409817 1.260035 1.378587 2.462499 3.697806 3.185338 4.957104 4.585680 5.367417 0.000000 3.668862 2.907511 1.463850 4.937528 6.058337 5.499355 7.410217 6.958614 7.814814 2.487440 0.000000 2.114706 2.453878 3.887866 1.107767 2.190668 2.175957 2.839736 2.826024 3.401143 2.564745 4.989480 0.000000 2.619312 4.764988 4.759436 2.163195 1.108108 2.815016 2.189270 3.392445 2.840855 4.019004 6.213136 3.092074 0.000000 2.666521 4.399448 4.669483 2.173974 1.105850 3.504278 2.202088 3.988887 3.524108 3.828984 6.023835 2.503649 1.783683 0.000000 2.756321 2.788726 4.077323 2.175120 3.501299 1.104920 3.984036 2.197276 3.518444 2.941843 5.030157 2.475858 3.814127 4.330172 0.000000 2.677107 3.966327 4.421251 2.165039 2.810782 1.108504 3.383750 2.188761 2.832707 3.541610 5.656840 3.080859 2.619846 3.811647 1.790526 0.000000 4.607892 6.195722 6.849939 3.490169 2.185883 3.986732 1.106670 3.515788 2.195354 5.840448 8.234557 3.846063 2.508911 2.539273 5.030193 4.205073 0.000000 4.172726 5.123195 6.312440 2.814668 2.185602 3.403134 1.109668 2.834990 2.180713 5.101734 7.551320 2.671203 3.100901 2.512550 4.222983 4.072097 1.778514 0.000000 4.204252 4.366378 6.048846 2.812345 3.401189 2.183791 2.834780 1.109593 2.182141 4.719788 7.083076 2.651220 4.075904 4.224225 2.505254 3.100078 3.846904 2.666010 0.000000 4.663068 5.168846 6.458570 3.493848 3.990973 2.186501 3.516089 1.106575 2.195366 5.297778 7.532545 3.828800 4.217812 5.036203 2.536291 2.513371 4.363053 3.845669 1.777895 0.000000 5.375524 6.391572 7.564802 3.968742 3.519456 3.517913 2.190667 2.192239 1.107099 6.367981 8.830157 4.223516 3.852006 4.366393 4.362678 3.845917 2.540217 2.497175 2.502295 2.541761 0.000000 4.499592 5.996156 6.664617 3.386500 2.840599 2.835555 2.181325 2.181010 1.109648 5.663558 8.014188 4.085142 2.671810 3.853323 3.847264 2.660606 2.503996 3.093021 3.094121 2.505376 1.781115 0.000000 2.342263 3.224866 1.019966 3.835735 4.575232 4.554256 6.071198 6.054850 6.569285 2.055475 2.170180 4.290144 4.460344 4.539966 4.503609 4.440489 6.730077 6.456939 6.436056 6.706948 7.654573 6.573605 0.000000 4.293479 3.667279 2.132694 5.582460 6.720214 5.916679 8.074300 7.417213 8.329326 3.220025 1.106195 5.765269 6.740544 6.796518 5.380298 5.919524 8.900513 8.310579 7.639053 7.864423 9.361838 8.422055 2.577370 0.000000 3.909968 2.433143 2.082964 4.939180 6.214683 5.419927 7.429426 6.775860 7.773732 2.534407 1.101717 4.785782 6.528536 6.225511 4.799393 5.758201 8.337855 7.437331 6.748690 7.325746 8.722707 8.098812 3.015816 1.793408 0.000000 4.290745 3.658148 2.134044 5.600549 6.572834 6.360165 7.972199 7.795690 8.542600 3.216479 1.106164 5.590413 6.745462 6.360651 5.980604 6.535609 8.725567 8.069535 7.882052 8.449961 9.558029 8.761199 2.585164 1.799519 1.793211 0.000000 C8H15NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,6,4,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9432910 0.4942009 0.4582782 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= 4656 NPrTT= 23281 LenC2= 4369 LenP2D= 15089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.97D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.117585601586 -518.051532992392 0.066052609194 -518.298363742626 -0.246830750234 -518.265233812721 0.033129929905 -518.372488291537 -0.107254478816 -518.409801304493 -0.037313012956 -518.410303358053 -0.000502053560 -518.410416825307 -0.000113467254 -518.410422631000 -0.000005805693 -518.410480930253 -0.000058299254 -518.410480783763 0.000000146490 -518.410481053018 -0.000000269255 -518.410481086425 -0.000000033408 -518.410481092556 -0.000000006130 -518.410481092589 -0.000000000033 -518.410481092606 -0.000000000017 -518.410481092606 0.000000000000 -518.410481093 17 5.158301312865e+02 -2.497137791518e+03 8.193015131659e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122577. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.07D+02 4.89D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 3.52D+01 2.35D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 8.28D-02 3.53D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 2.63D-05 6.94D-04. 38 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 2.20D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.59D-13 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.898 0.981 87.476 3.634 3.808 79.764 169.072 2.780 146.294 7.128 22.941 145.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.600S 2017-12-20T15:14:57.000+01:00 -18.78401 -18.73313 -14.02431 -10.03322 -9.94615 -9.92764 -9.89203 -9.89009 -9.88983 -9.88877 -9.88560 -0.99100 -0.91135 -0.84385 -0.74934 -0.67530 -0.66697 -0.63705 -0.55573 -0.54602 -0.52493 -0.49399 -0.48219 -0.42619 -0.41874 -0.40920 -0.38966 -0.38865 -0.38050 -0.36524 -0.35014 -0.34825 -0.33510 -0.33013 -0.31954 -0.29755 -0.28808 -0.27574 -0.27025 -0.26466 -0.23128 -0.21691 -0.21102 0.00608 0.05286 0.07706 0.09706 0.10490 0.10831 0.11498 0.11677 0.12835 0.13504 0.13764 0.14870 0.15372 0.17327 0.17732 0.18121 0.18929 0.19248 0.19508 0.20456 0.21416 0.21638 0.22659 0.22733 0.23458 0.23955 0.25039 0.27705 0.28857 0.30109 0.30439 0.31115 0.32235 0.32645 0.35609 0.35974 0.36688 0.37784 0.38918 0.41037 0.41953 0.44875 0.45525 0.46633 0.47983 0.49121 0.49720 0.52226 0.53106 0.56829 0.58326 0.61682 0.67003 0.69832 0.71253 0.75714 0.81024 0.82465 0.84322 0.86174 0.87488 0.89195 0.92199 0.95698 0.96235 0.97185 1.00905 1.03108 1.05097 1.06255 1.07241 1.09814 1.11341 1.11445 1.14928 1.16661 1.18398 1.20862 1.22035 1.27323 1.30139 1.38693 1.40945 1.45061 1.66911 1.78652 22.37198 22.46634 22.54680 22.57869 22.60517 22.65937 22.66901 22.68800 31.47616 41.54673 41.55442 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.327694 -0.300027 -0.382993 0.048024 -0.444211 -0.429226 -0.395578 -0.398570 -0.386717 0.306612 -0.609035 0.232540 0.202525 0.212049 0.235952 0.196319 0.203412 0.196857 0.199651 0.203169 0.201224 0.189380 0.323436 0.225486 0.271131 0.226285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.327694 -0.300027 -0.059557 0.280564 -0.029638 0.003045 0.004691 0.004249 0.003887 0.306612 0.113867 0.00000 -6.01815602e-02 -5.75991448e-01 -6.85248289e-01 1.28898398e+02 9.80777127e-01 8.74762407e+01 3.63366396e+00 3.80848496e+00 7.97637418e+01 -13.1070 0.0004 0.0005 0.0007 6.9724 8.9823 49.7260 54.8006 80.5710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6402 54.7533 80.5247 108.3493 155.1079 177.8227 214.3803 255.1668 296.2266 324.5484 352.2266 428.1714 443.6178 477.0033 567.0159 582.0979 666.2890 698.9343 785.5222 791.6442 837.5080 875.3426 881.7130 896.4901 921.1714 945.8860 1004.9641 1044.1551 1051.9837 1080.5919 1104.0691 1110.2568 1126.1117 1143.9266 1152.4104 1196.7524 1203.5657 1241.0871 1252.9355 1257.9731 1300.8569 1309.0365 1331.6849 1335.8241 1338.2096 1351.4499 1361.0592 1428.2803 1461.1435 1461.7061 1463.6817 1464.8351 1472.2058 1480.7139 1485.0751 1516.0219 1666.5752 2969.8471 2970.9667 2973.0379 2975.2701 2983.8560 2986.3310 3008.7150 3032.2397 3034.5930 3043.4713 3050.7197 3054.0587 3063.8800 3109.9301 3578.3015 4.0411 3.9295 3.4223 1.1270 3.0543 3.1588 1.8257 4.4401 3.6255 1.9987 4.7408 2.9443 2.5733 1.8737 1.1151 2.8811 5.5667 12.1226 1.5443 2.1025 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