Gaussian 09 GINC-KIMIK2023 CBGUSER 000168887 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.0691 1 1 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4386.inp" -scrdir="/scratch/" chk=000168887.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 23 10 24 10 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 1.4215 0.9725 1.3575 0.9809 1.2219 1.5219 1.5218 1.522 1.5219 1.516 1.0964 1.0941 1.4993 1.0961 1.0963 1.0925 1.095 1.094 1.0949 1.0936 1.0937 1.0918 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 10 10 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 5 5 21 2 2 3 1 2 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 23 24 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 21 22 21 22 22 3 6 6 107.5598 111.888 109.4816 109.4758 109.4587 109.4677 109.4712 109.4724 109.2734 108.7367 109.6915 111.9422 108.4896 108.6858 111.0491 108.7298 108.4664 109.426 110.9773 108.1154 110.3433 107.9161 108.7044 108.6099 111.2917 109.9152 108.241 109.7952 109.6743 108.2428 110.3919 110.4529 109.5562 105.6409 106.2375 113.1045 113.2646 108.5414 123.8284 110.0439 126.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 12 12 12 4 4 13 13 14 14 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 21 22 3 6 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 -59.236 178.6303 63.4494 0.1599 -179.8597 178.7423 -58.804 59.928 -61.2529 61.2009 179.9328 58.7437 -178.8026 -60.0706 -59.9899 179.5604 62.214 -179.9996 59.5507 -57.7957 60.0011 -60.4486 -177.795 71.2653 -170.208 -51.0377 -168.7214 -50.1947 68.9757 -48.7228 69.8038 -171.0258 165.4076 -76.6275 44.9128 45.4026 163.3676 -75.0922 -74.5938 43.3712 164.9114 -178.4454 -60.8898 63.1481 61.0415 178.5972 -57.365 -58.8864 58.6692 -177.2929 91.8457 -88.1745 -148.1176 31.8622 -28.8875 151.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3790 LenP2D= 13421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.66D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00207 0.00220 0.00353 0.00519 0.00760 0.01023 0.02218 0.03678 0.04125 0.04321 0.04700 0.04963 0.05156 0.05325 0.05719 0.05792 0.05828 0.05852 0.05910 0.06149 0.06402 0.08404 0.09681 0.11040 0.12456 0.12875 0.13271 0.14977 0.15591 0.15791 0.15877 0.16059 0.16105 0.16295 0.16335 0.16702 0.17282 0.22060 0.24899 0.25212 0.26537 0.28590 0.30522 0.30546 0.31687 0.32053 0.32244 0.34022 0.34095 0.34196 0.34246 0.34279 0.34344 0.34430 0.34498 0.34553 0.34648 0.34754 0.35538 0.40763 0.43811 0.50672 0.52400 0.53059 0.92821 RFO step: Lambda=-3.15161558D-08. 1 2 3 0.00124017 0.00000114 0.00000000 0.00000106 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.75983 1.86998 2.59978 1.88357 2.35676 2.92876 2.90037 2.89794 2.90098 2.91093 2.08617 2.07805 2.90047 2.08566 2.08548 2.07570 2.08051 2.08006 2.08144 2.07757 2.07511 2.09464 2.09780 1.94094 1.96012 1.90346 1.92292 1.94323 1.85956 1.93171 1.90120 2.01870 1.86530 1.87202 1.89200 1.90295 1.91094 2.00525 1.89118 1.88889 1.89546 1.89870 1.88077 1.90626 1.90357 1.90521 1.91089 1.91547 1.92229 1.89534 1.89636 1.90080 1.91036 1.92650 1.93380 1.75842 1.95266 1.93771 1.94292 1.96456 1.90498 2.18817 1.87476 2.22025 2.93685 0.87101 -1.26192 0.00716 -3.13728 3.07524 -1.09992 0.94809 -1.17270 0.93532 2.98333 0.93865 3.04667 -1.18850 -1.12589 3.03439 0.99948 3.08209 0.95918 -1.07572 1.01762 -1.10529 -3.14020 1.09094 -3.10446 -1.00342 -3.12980 -1.04200 1.05903 -1.04539 1.04241 -3.13975 3.01793 -1.18869 0.91935 0.89772 2.97427 -1.20087 -1.14122 0.93533 3.04337 2.97371 -1.23656 0.90876 0.88018 2.95310 -1.18476 -1.19893 0.87399 3.01931 -3.13552 0.00316 -1.01494 2.12374 1.02762 -2.11688 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 -0.00002 0.00003 0.00001 -0.00001 0.00013 0.00002 0.00002 -0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00007 -0.00006 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00006 -0.00006 -0.00007 -0.00003 0.00001 0.00011 0.00001 -0.00002 0.00005 0.00002 -0.00008 0.00002 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00006 0.00006 0.00007 0.00012 -0.00001 -0.00011 0.00001 -0.00007 0.00000 0.00002 -0.00002 -0.00144 -0.00141 -0.00139 -0.00006 0.00002 -0.00120 -0.00125 -0.00119 -0.00127 -0.00132 -0.00126 -0.00122 -0.00127 -0.00121 0.00003 0.00000 -0.00004 0.00005 0.00003 -0.00001 0.00006 0.00004 0.00000 -0.00047 -0.00044 -0.00045 -0.00052 -0.00049 -0.00051 -0.00053 -0.00051 -0.00052 -0.00065 -0.00064 -0.00056 -0.00064 -0.00064 -0.00055 -0.00059 -0.00059 -0.00051 -0.00138 -0.00125 -0.00141 -0.00132 -0.00118 -0.00135 -0.00143 -0.00129 -0.00146 -0.00042 -0.00033 -0.00042 -0.00033 -0.00043 -0.00034 -0.00015 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00009 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00015 0.00011 -0.00005 -0.00018 0.00005 0.00011 0.00002 0.00006 -0.00004 -0.00018 -0.00002 0.00015 -0.00002 0.00011 0.00001 -0.00007 0.00005 -0.00008 0.00009 -0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00007 0.00001 -0.00005 0.00004 0.00006 -0.00007 -0.00006 0.00008 -0.00005 0.00003 0.00003 0.00008 0.00011 -0.00019 -0.00004 -0.00004 0.00008 0.00025 0.00017 0.00037 -0.00027 -0.00037 -0.00065 -0.00062 -0.00059 -0.00065 -0.00062 -0.00059 -0.00068 -0.00064 -0.00062 -0.00006 0.00008 0.00010 0.00012 0.00026 0.00028 -0.00002 0.00012 0.00014 -0.00013 -0.00011 -0.00008 -0.00023 -0.00020 -0.00018 -0.00011 -0.00008 -0.00006 -0.00003 -0.00013 0.00003 -0.00001 -0.00011 0.00005 -0.00019 -0.00029 -0.00013 0.00052 0.00056 0.00046 0.00066 0.00070 0.00060 0.00046 0.00050 0.00040 -0.00060 -0.00071 -0.00074 -0.00086 -0.00074 -0.00085 -0.00026 -0.00003 0.00001 0.00002 0.00000 0.00013 0.00006 0.00001 -0.00008 0.00003 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00007 0.00022 0.00005 -0.00008 -0.00016 0.00009 0.00006 0.00003 0.00006 0.00002 -0.00023 -0.00009 0.00011 -0.00001 0.00021 0.00002 -0.00009 0.00009 -0.00005 0.00002 0.00002 0.00006 -0.00003 -0.00001 0.00003 -0.00007 0.00003 -0.00005 0.00007 0.00004 -0.00008 -0.00012 0.00014 0.00003 0.00015 0.00002 -0.00003 0.00013 -0.00026 -0.00003 -0.00002 0.00006 -0.00119 -0.00123 -0.00102 -0.00033 -0.00035 -0.00185 -0.00187 -0.00179 -0.00192 -0.00194 -0.00185 -0.00189 -0.00191 -0.00183 -0.00004 0.00009 0.00007 0.00017 0.00029 0.00027 0.00004 0.00016 0.00014 -0.00060 -0.00054 -0.00054 -0.00075 -0.00070 -0.00069 -0.00064 -0.00059 -0.00058 -0.00068 -0.00077 -0.00053 -0.00066 -0.00075 -0.00051 -0.00079 -0.00088 -0.00064 -0.00086 -0.00069 -0.00095 -0.00066 -0.00048 -0.00074 -0.00097 -0.00079 -0.00106 -0.00102 -0.00104 -0.00116 -0.00119 -0.00117 -0.00119 2.75957 1.86996 2.59979 1.88359 2.35677 2.92890 2.90043 2.89795 2.90090 2.91096 2.08612 2.07804 2.90047 2.08567 2.08546 2.07572 2.08052 2.08006 2.08145 2.07758 2.07510 2.09465 2.09787 1.94116 1.96017 1.90337 1.92275 1.94332 1.85962 1.93174 1.90126 2.01871 1.86506 1.87194 1.89211 1.90294 1.91115 2.00527 1.89109 1.88898 1.89541 1.89871 1.88079 1.90632 1.90354 1.90520 1.91092 1.91540 1.92231 1.89528 1.89643 1.90084 1.91027 1.92638 1.93394 1.75845 1.95281 1.93772 1.94290 1.96469 1.90472 2.18814 1.87473 2.22031 2.93566 0.86978 -1.26294 0.00683 -3.13763 3.07339 -1.10180 0.94630 -1.17462 0.93338 2.98147 0.93676 3.04476 -1.19033 -1.12593 3.03448 0.99955 3.08226 0.95947 -1.07545 1.01765 -1.10513 -3.14005 1.09034 -3.10500 -1.00396 -3.13055 -1.04270 1.05834 -1.04603 1.04182 -3.14033 3.01725 -1.18947 0.91882 0.89706 2.97353 -1.20138 -1.14201 0.93445 3.04274 2.97285 -1.23725 0.90781 0.87953 2.95262 -1.18551 -1.19990 0.87320 3.01826 -3.13654 0.00212 -1.01611 2.12255 1.02646 -2.11807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.006450 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184214e-08 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 23 10 24 10 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 1.4604 0.9896 1.3757 0.9967 1.2471 1.5498 1.5348 1.5335 1.5351 1.5404 1.104 1.0997 1.5349 1.1037 1.1036 1.0984 1.101 1.1007 1.1015 1.0994 1.0981 1.1084 1.1101 -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 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 9 10 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 10 10 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 5 5 21 2 2 3 1 2 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 23 24 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 21 22 21 22 22 3 6 6 111.2078 112.3065 109.0601 110.1751 111.3391 106.5448 110.6786 108.9307 115.6628 106.8735 107.2591 108.4037 109.0311 109.4888 114.8923 108.3569 108.2254 108.6018 108.7874 107.7605 109.2209 109.0666 109.1606 109.4858 109.7484 110.1389 108.5948 108.6533 108.9079 109.4554 110.3803 110.7983 100.7503 111.8793 111.0224 111.3213 112.5611 109.1475 125.3729 107.4156 127.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 12 12 12 4 4 13 13 14 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 21 22 3 6 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 168.269 49.9054 -72.3027 0.4103 -179.7526 176.1983 -63.021 54.3213 -67.191 53.5897 170.9321 53.7809 174.5616 -68.0961 -64.5087 173.8578 57.2662 176.5907 54.9571 -61.6345 58.3051 -63.3285 -179.92 62.506 -177.8722 -57.4918 -179.3242 -59.7024 60.678 -59.8964 59.7254 -179.8941 172.9149 -68.1072 52.6746 51.4354 170.4134 -68.8048 -65.3873 53.5906 174.3724 170.381 -70.8497 52.0684 50.4307 169.2 -67.8819 -68.6935 50.0758 172.9939 -179.6522 0.181 -58.1518 121.6813 58.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.905728 0.000000 5.881602 2.276541 0.000000 3.731789 3.172677 3.248691 0.000000 2.400334 2.984055 3.828353 1.521918 0.000000 4.884736 2.342185 2.429202 1.521783 2.485330 0.000000 4.224156 4.460964 4.601168 1.521955 2.485382 2.485148 0.000000 4.183657 3.903729 3.123016 1.521898 2.485073 2.485154 2.485314 0.000000 1.421474 4.422346 5.027563 2.477441 1.516025 3.822492 2.920842 2.893691 0.000000 5.138681 1.357505 1.221878 2.490507 2.932930 1.499285 3.824227 2.932830 4.312826 0.000000 2.697512 3.003206 4.362862 2.142472 1.096358 2.695407 2.715350 3.433032 2.177727 3.272210 0.000000 2.627655 2.410753 3.319591 2.153032 1.094134 2.718321 3.439020 2.719126 2.132496 2.556365 1.779819 0.000000 5.800018 3.218405 2.643449 2.142040 3.432960 1.096054 2.701080 2.708585 4.612590 2.131262 3.694156 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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 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 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 H 1S|2S|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 1.13233 0.85945 0.95115 0.89829 1.26477 1.10429 1.08559 0.46854 0.33416 0.28306 1.13229 0.85943 0.95361 0.86895 1.23266 1.01818 1.22538 0.45859 0.19578 0.43208 1.13254 0.85911 0.98210 0.84814 1.02504 1.30951 1.04625 0.28168 0.42539 0.23586 1.15944 0.83083 0.83182 0.76151 0.98763 1.00772 1.00529 0.17271 0.17444 0.15270 1.17435 0.81401 0.74284 0.62594 0.87818 0.78810 0.97330 0.06287 0.09055 0.24091 1.17427 0.81405 0.74000 0.64865 0.76042 0.95995 0.94411 0.02857 0.19027 0.18006 1.17427 0.81420 0.74051 0.70946 0.93221 0.82404 0.92749 0.16333 0.10803 0.16597 1.17426 0.81421 0.73915 0.71642 0.99493 0.98563 0.70677 0.20288 0.21809 0.02934 1.17426 0.81424 0.73990 0.61618 0.85012 0.81247 0.98267 0.07086 0.07990 0.21018 1.17450 0.81395 0.80425 0.20866 0.81614 0.84385 0.83293 0.15235 0.09402 0.09286 0.51347 0.21040 0.51090 0.17970 0.50660 0.18652 0.50658 0.18519 0.50918 0.21384 0.50906 0.21916 0.50966 0.21404 0.50859 0.20388 0.51036 0.22138 0.50827 0.19683 0.52023 0.21488 0.52330 0.24714 0.49664 0.15086 0.46820 0.10999 1.0333 3.5808 2.9267 4.7387 -55.7651 -44.4024 -53.8317 7.9638 1.1828 -1.8252 -4.4320 6.9307 -2.4986 7.9638 1.1828 -1.8252 -15.4146 -6.7965 -0.0600 -23.2044 -0.9518 32.6351 8.7490 4.3394 6.7466 -11.2064 -1260.1782 -449.1488 -254.5670 60.2747 19.3414 53.4068 -6.2179 -1.3172 0.6631 -244.2127 -245.4666 -128.9634 -38.7938 21.7551 -10.3769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377725 0.000000 4.894100 2.331206 0.000000 3.759364 3.746763 2.962097 0.000000 2.311918 4.303456 3.104727 1.549836 0.000000 4.807292 2.347863 2.495276 1.534808 2.512210 0.000000 4.304311 4.800559 4.454476 1.533524 2.528458 2.459231 0.000000 4.398857 4.288083 3.017533 1.535130 2.547574 2.525129 2.497161 0.000000 1.460441 5.779513 4.261622 2.615840 1.540397 3.929381 3.160672 3.054490 0.000000 5.194541 1.375743 1.247145 2.587381 3.090074 1.534861 3.877770 3.051955 4.495102 0.000000 2.431568 4.456167 3.739869 2.148009 1.103953 2.730177 2.671853 3.473848 2.159927 3.472311 0.000000 2.601987 3.872143 2.327491 2.150009 1.099657 2.661161 3.456038 2.820434 2.164895 2.637325 1.799437 0.000000 5.767121 2.579179 3.185533 2.154231 3.464023 1.103682 2.620706 2.772644 4.752018 2.157463 3.694022 3.700250 0.000000 4.805122 2.587739 3.185803 2.152445 2.697656 1.103586 2.676283 3.469705 4.173836 2.159800 2.449187 2.941066 1.783001 0.000000 4.039081 5.767297 5.090674 2.160389 2.775273 3.425087 1.098413 2.720437 2.822657 4.720031 3.028431 3.793729 3.637515 3.684389 0.000000 5.373678 4.855070 4.803930 2.160293 3.481115 2.670706 1.100961 2.717664 4.159833 4.102330 3.678257 4.281428 2.353449 3.022544 1.795944 0.000000 4.334896 4.895788 4.862264 2.161325 2.733714 2.680480 1.100719 3.454693 3.494046 4.146360 2.409292 3.684580 2.949808 2.423234 1.798651 1.805040 0.000000 5.460843 4.266235 3.443124 2.155960 3.488392 2.679465 2.759610 1.101451 4.103276 3.257029 4.285749 3.759624 2.469913 3.698067 3.126692 2.519738 3.753336 0.000000 4.206999 5.363698 3.960499 2.155208 2.837898 3.463443 2.660881 1.099404 2.765292 4.098290 3.778086 3.298772 3.710526 4.282041 2.417769 2.973019 3.680324 1.796817 0.000000 4.413923 4.061291 2.313043 2.157538 2.714998 2.825188 3.447835 1.098103 3.245264 2.766274 3.741704 2.547256 3.242148 3.803584 3.695839 3.742426 4.287044 1.805947 1.808830 0.000000 2.137294 6.017078 4.180538 2.984547 2.200703 4.320013 3.733071 2.852455 1.108437 4.659006 3.088915 2.463393 5.072717 4.794194 3.338465 4.582406 4.300294 3.927293 2.411001 2.822257 0.000000 2.128006 6.396096 5.096235 2.863244 2.217499 4.297449 2.839167 3.318521 1.110105 5.154447 2.588052 3.106795 4.957817 4.489154 2.177412 3.820469 3.167742 4.232543 2.794421 3.811342 1.807807 0.000000 0.989552 7.293572 5.664264 4.579343 3.210828 5.722566 5.055293 5.020798 2.039042 6.074214 3.405953 3.452154 6.652273 5.774989 4.623897 6.107434 5.149589 6.098669 4.659446 5.001336 2.380391 2.501427 0.000000 6.882834 0.996741 2.477858 4.543244 4.952154 3.255067 5.711400 4.922420 6.375110 1.981696 5.161310 4.338027 3.513929 3.519435 6.634028 5.789396 5.839326 4.925802 5.997733 4.501479 6.515355 7.093983 7.761103 0.000000 1.8422130 0.7650951 0.6559451 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= 127 127 127 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3762 LenP2D= 13257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.97D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.281929540066 -516.359365744768 -0.077436204702 -516.435343624511 -0.075977879743 -515.817714507076 0.617629117435 -516.475169407734 -0.657454900658 -516.536972075022 -0.061802667288 -516.539395395566 -0.002423320544 -516.539852276068 -0.000456880502 -516.539861743451 -0.000009467383 -516.539890818177 -0.000029074726 -516.539890933620 -0.000000115443 -516.539891001651 -0.000000068031 -516.539891036614 -0.000000034964 -516.539891065232 -0.000000028618 -516.539891065518 -0.000000000285 -516.539891065537 -0.000000000019 -516.539891065548 -0.000000000012 -516.539891066 17 5.148399853409e+02 -2.405694766889e+03 7.683396520334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06538245e-01 1.40879911e+00 1.15146173e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003295380 -0.022660880 -0.012524603 0.009511622 -0.013097932 0.018827300 -0.019809486 0.007594311 -0.031685772 -0.001082053 0.000352661 -0.001740557 0.004749383 0.002145378 -0.007024752 0.000801245 0.014362015 0.011656085 -0.008079604 0.005378113 0.001935959 -0.002521169 0.007296807 -0.004311764 0.014748132 0.005743516 -0.000457303 0.002711517 -0.000601550 0.011819394 -0.001036372 -0.000091560 0.005205399 -0.003313356 -0.002391601 -0.000688663 -0.000857514 0.003357556 -0.002830771 0.001907347 -0.002492099 0.002834086 0.002833527 -0.000369750 -0.000361114 -0.002034531 0.004173163 0.001131483 0.002094685 0.000069655 0.003983294 -0.003982656 0.000956645 -0.001992316 0.002960418 -0.000366623 -0.000935182 -0.001957228 -0.001267749 -0.002454743 -0.001435178 -0.000629867 -0.005103316 -0.000046872 0.014394579 0.003092203 0.008490812 -0.010030694 0.015540187 -0.007948048 -0.011824095 -0.003914534 0.031685772 0.008168437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.561048767143 -516.561081307017 -0.000032539874 -516.561081550142 -0.000000243124 -516.561081564285 -0.000000014143 -516.561081682688 -0.000000118403 -516.561081700681 -0.000000017993 -516.561081700849 -0.000000000168 -516.561081700859 -0.000000000009 -516.561081701 8 5.141568893645e+02 -2.377789236494e+03 7.552179282488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.970096 -18.933450 -18.900610 -14.304992 -10.210428 -10.141264 -10.115623 -10.108146 -10.106616 -10.105642 -1.183730 -1.109314 -1.098340 -1.070378 -0.882979 -0.860176 -0.846955 -0.788439 -0.738241 -0.706339 -0.651921 -0.648341 -0.629138 -0.608662 -0.598476 -0.585290 -0.569265 -0.568348 -0.543645 -0.540078 -0.525745 -0.522613 -0.517372 -0.509248 -0.491944 -0.490581 -0.436542 -0.424283 -0.399117 -0.361262 -0.216970 -0.157629 -0.116845 -0.104009 -0.100056 -0.095899 -0.074153 -0.069540 -0.057192 -0.048069 -0.042318 -0.028057 -0.014891 -0.011436 -0.009327 0.003066 0.012490 0.020041 0.033889 0.043181 0.045956 0.065105 0.087154 0.095044 0.110285 0.120945 0.131309 0.140463 0.150469 0.160090 0.171314 0.174583 0.189212 0.214083 0.218852 0.231331 0.267607 0.272374 0.283602 0.314083 0.322989 0.351066 0.437045 0.466039 0.479440 0.502925 0.519906 0.544150 0.549703 0.591623 0.618982 0.660500 0.686663 0.693428 0.738468 0.753693 0.759796 0.774072 0.794858 0.812557 0.838003 0.868400 0.884080 0.905975 0.928506 0.948494 0.979536 0.996151 1.026663 1.059077 1.086331 1.132918 1.168187 1.188583 1.358636 1.415526 1.512086 1.564040 22.213516 22.320593 22.376823 22.408387 22.413906 22.455824 31.270055 41.292736 41.341670 41.377546 29.115516 29.116695 29.118735 22.050526 15.957271 15.955548 15.955789 15.956243 15.955762 15.959705 2.510758 2.510728 2.149111 2.525371 1.556534 1.535946 1.430908 1.627738 1.792750 1.555702 1.364513 1.212360 1.410764 1.491610 1.215421 1.743918 1.561918 1.775390 1.366688 1.149311 1.256627 1.294348 1.562218 1.486437 2.156241 1.438178 2.423594 2.169786 2.445774 2.216011 2.289042 1.864558 1.863687 1.785992 1.774579 1.511465 1.430529 1.680339 1.568945 1.092636 1.264847 1.152283 1.851556 1.548951 1.450473 1.522301 1.435430 1.732101 1.702379 1.669624 1.616658 1.792062 1.651405 1.639616 1.520200 1.392619 1.509977 1.494971 1.729229 1.869809 1.597364 1.422784 1.876296 1.369202 1.505102 1.992750 1.742174 1.728809 1.888368 2.101943 2.375722 2.222980 2.155385 2.572262 2.259463 2.420946 2.516633 2.556418 2.412808 2.756687 2.698603 2.655058 2.832179 2.926831 3.120727 2.990125 3.043087 3.089275 3.026583 2.940324 2.767264 2.693628 2.581510 2.751917 2.632261 2.602612 2.610596 2.613569 2.696994 2.651572 2.660987 2.703327 2.951287 2.948900 4.372233 4.834148 4.617641 5.209027 57.402635 57.393364 57.394053 57.396883 57.394947 57.385894 80.069143 105.854826 105.851882 105.841429 5.141568893645D+02 PT2203.200S Fri Sep 8 11:39:20 2017 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 O O O N C C C C C C H H H H H H H H H H H H H H -0.381648 -0.376951 -0.145618 -0.084098 -0.391048 -0.440337 -0.559499 -0.581678 -0.350771 0.166504 0.276127 0.309399 0.306888 0.308235 0.276979 0.271781 0.276296 0.287527 0.268260 0.294895 0.264898 0.229557 0.352496 0.421805 1.00000 -10.14126 -10.11562 -10.10815 -10.10662 -10.10564 -1.18373 -1.10931 -1.09834 -1.07038 -0.88298 -0.86018 -0.84695 -0.78844 -0.73824 -0.70634 -0.65192 -0.64834 -0.62914 -0.60866 -0.59848 -0.58529 -0.56927 -0.56835 -0.54365 -0.54008 -0.52575 -0.52261 -0.51737 -0.50925 -0.49194 -0.49058 -0.43654 -0.42428 -0.39912 -0.36126 -0.21697 -0.15763 -0.11684 -0.10401 -0.10006 -0.09590 -0.07415 -0.06954 -0.05719 -0.04807 -0.04232 -0.02806 -0.01489 -0.01144 -0.00933 0.00307 0.01249 0.02004 0.03389 0.04318 0.04596 0.06510 0.08715 0.09504 0.11028 0.12094 0.13131 0.14046 0.15047 0.16009 0.17131 0.17458 0.18921 0.21408 0.21885 0.23133 0.26761 0.27237 0.28360 0.31408 0.32299 0.35107 0.43704 0.46604 0.47944 0.50292 0.51991 0.54415 0.54970 0.59162 0.61898 0.66050 0.68666 0.69343 0.73847 0.75369 0.75980 0.77407 0.79486 0.81256 0.83800 0.86840 0.88408 0.90597 0.92851 0.94849 0.97954 0.99615 1.02666 1.05908 1.08633 1.13292 1.16819 1.18858 1.35864 1.41553 1.51209 1.56404 22.21352 22.32059 22.37682 22.40839 22.41391 22.45582 31.27006 41.29274 41.34167 41.37755 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 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 -18.97010 -18.93345 -18.90061 -14.30499 -10.21043 -10.14126 -10.11562 -10.10815 -10.10662 -10.10564 -1.18373 -1.10931 -1.09834 -1.07038 -0.88298 -0.86018 -0.84695 -0.78844 -0.73824 -0.70634 -0.65192 -0.64834 -0.62914 -0.60866 -0.59848 -0.58529 -0.56927 -0.56835 -0.54365 -0.54008 -0.52575 -0.52261 -0.51737 -0.50925 -0.49194 -0.49058 -0.43654 -0.42428 -0.39912 -0.36126 -0.21697 -0.15763 -0.11684 -0.10401 -0.10006 -0.09590 -0.07415 -0.06954 -0.05719 -0.04807 -0.04232 -0.02806 -0.01489 -0.01144 -0.00933 0.00307 0.01249 0.02004 0.03389 0.04318 0.04596 0.06510 0.08715 0.09504 0.11028 0.12094 0.13131 0.14046 0.15047 0.16009 0.17131 0.17458 0.18921 0.21408 0.21885 0.23133 0.26761 0.27237 0.28360 0.31408 0.32299 0.35107 0.43704 0.46604 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9179 4.2955 0.3592 4.4071 -32.6121 -49.7980 -55.0916 5.0206 -5.9968 0.6128 13.2218 -3.9641 -9.2577 5.0206 -5.9968 0.6128 1.2256 15.5473 -8.0492 -13.6659 -35.4787 -25.4489 3.0996 8.6401 0.7361 12.9921 -864.8364 -485.8691 -264.2011 9.4480 -34.6580 -1.0498 -14.4294 33.7154 -19.1475 -223.9539 -290.2353 -130.8746 13.6489 -8.5669 -11.6540 0 -516.5610817 9.0E-9 1.899E-5 9.8300704,-2.9472333,-6.8828371,3.732683,-4.4584875,0.4555841 C01 [X(C6H14N1O3)] 0.2079956 1.7437192 0.038597 @ -0.000028733 0.000064959 -0.000027576 0.000022720 -0.000007365 0.000004884 -0.000012273 -0.000005500 0.000000720 -0.000011010 0.000031387 -0.000023675 0.000019790 -0.000036913 0.000045756 -0.000019397 -0.000037483 0.000020113 0.000006040 -0.000008268 -0.000006356 0.000016535 -0.000032368 0.000007567 0.000016911 -0.000075967 0.000002483 0.000013429 0.000012055 0.000008355 -0.000009214 0.000030026 -0.000014067 0.000000539 0.000004609 -0.000008862 -0.000000895 0.000002899 -0.000002571 -0.000001959 0.000007833 0.000002626 0.000003010 0.000010032 0.000003294 -0.000000291 0.000000131 -0.000002134 0.000009238 0.000000911 -0.000002840 -0.000006829 -0.000002343 -0.000000422 -0.000009696 0.000014251 0.000000279 -0.000010780 0.000008969 0.000007064 0.000001098 0.000022809 -0.000011638 0.000014541 0.000009078 -0.000014302 -0.000003548 -0.000010490 0.000000084 -0.000009227 -0.000003253 0.000011217 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000168887 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 1 1 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5416.inp" -scrdir="/scratch/" chk=000168887-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 000168887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000204 0.000059 0.038539 0.011055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.8533454553 128 296 128 40 40 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 24 24 24 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 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377725 0.000000 4.894100 2.331206 0.000000 3.759365 3.746763 2.962097 0.000000 2.311918 4.303456 3.104728 1.549836 0.000000 4.807292 2.347862 2.495276 1.534808 2.512211 0.000000 4.304311 4.800559 4.454475 1.533524 2.528457 2.459231 0.000000 4.398857 4.288082 3.017532 1.535130 2.547574 2.525129 2.497161 0.000000 1.460441 5.779512 4.261622 2.615840 1.540396 3.929380 3.160671 3.054490 0.000000 5.194541 1.375743 1.247145 2.587381 3.090075 1.534860 3.877769 3.051954 4.495102 0.000000 2.431568 4.456167 3.739868 2.148009 1.103953 2.730177 2.671852 3.473848 2.159926 3.472311 0.000000 2.601988 3.872143 2.327491 2.150009 1.099658 2.661161 3.456038 2.820435 2.164896 2.637325 1.799437 0.000000 5.767121 2.579179 3.185533 2.154230 3.464022 1.103682 2.620706 2.772643 4.752017 2.157463 3.694021 3.700250 0.000000 4.805122 2.587739 3.185803 2.152445 2.697656 1.103585 2.676282 3.469704 4.173835 2.159799 2.449187 2.941065 1.783001 0.000000 4.039081 5.767297 5.090674 2.160390 2.775272 3.425087 1.098414 2.720438 2.822656 4.720031 3.028430 3.793729 3.637515 3.684389 0.000000 5.373679 4.855070 4.803931 2.160293 3.481115 2.670707 1.100962 2.717664 4.159832 4.102330 3.678257 4.281429 2.353449 3.022544 1.795945 0.000000 4.334896 4.895788 4.862264 2.161325 2.733713 2.680480 1.100719 3.454694 3.494045 4.146359 2.409291 3.684580 2.949808 2.423234 1.798651 1.805041 0.000000 5.460844 4.266235 3.443124 2.155960 3.488392 2.679466 2.759610 1.101451 4.103275 3.257029 4.285749 3.759625 2.469913 3.698067 3.126692 2.519738 3.753337 0.000000 4.207000 5.363698 3.960499 2.155209 2.837898 3.463444 2.660881 1.099405 2.765292 4.098290 3.778086 3.298773 3.710526 4.282041 2.417769 2.973019 3.680325 1.796816 0.000000 4.413923 4.061290 2.313042 2.157537 2.714998 2.825188 3.447835 1.098103 3.245264 2.766274 3.741704 2.547256 3.242147 3.803584 3.695839 3.742426 4.287044 1.805947 1.808830 0.000000 2.137295 6.017078 4.180537 2.984547 2.200703 4.320013 3.733071 2.852455 1.108438 4.659006 3.088914 2.463393 5.072717 4.794194 3.338465 4.582407 4.300294 3.927293 2.411001 2.822257 0.000000 2.128006 6.396096 5.096235 2.863245 2.217499 4.297450 2.839168 3.318522 1.110105 5.154447 2.588052 3.106795 4.957817 4.489154 2.177412 3.820470 3.167743 4.232543 2.794422 3.811342 1.807807 0.000000 0.989552 7.293572 5.664264 4.579344 3.210828 5.722566 5.055293 5.020798 2.039043 6.074215 3.405953 3.452154 6.652273 5.774988 4.623897 6.107435 5.149589 6.098670 4.659446 5.001336 2.380391 2.501427 0.000000 6.882835 0.996742 2.477858 4.543244 4.952155 3.255067 5.711400 4.922420 6.375110 1.981696 5.161310 4.338027 3.513929 3.519435 6.634028 5.789396 5.839327 4.925802 5.997733 4.501479 6.515355 7.093983 7.761103 0.000000 C6H14NO3(1+) 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 0 134.0691 AuxInfo=1/0/N:7,8,5,9,6,10,4,1,2,3/E:(1,2)/CRV:6.3,7.4,10.1/rA:24OOO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8422131 0.7650951 0.6559451 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= 3916 NPrTT= 19558 LenC2= 3762 LenP2D= 13257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.97D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.310973136879 -516.387821273745 -0.076848136867 -516.456687379625 -0.068866105879 -515.757610585243 0.699076794382 -516.485980506636 -0.728369921393 -516.558682811281 -0.072702304646 -516.560367640064 -0.001684828783 -516.560996686170 -0.000629046106 -516.561012046905 -0.000015360735 -516.561122734613 -0.000110687708 -516.561122668632 0.000000065982 -516.561122919788 -0.000000251157 -516.561122913744 0.000000006044 -516.561122948744 -0.000000034999 -516.561122948970 -0.000000000226 -516.561122949007 -0.000000000037 -516.561122949005 0.000000000002 -516.561122949 17 5.141566973394e+02 -2.377789033848e+03 7.552178681040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35171378. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 7.67D+01 3.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 1.98D+01 1.73D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 3.16D-02 4.07D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.66D-05 5.97D-04. 32 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.18D-09 4.67D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 9.85D-14 5.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.088 1.120 75.184 -4.569 -2.410 68.516 131.362 8.507 122.984 -15.498 -12.414 121.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.500S Fri Sep 8 11:42:34 2017 -18.97011 -18.93346 -18.90062 -14.30499 -10.21044 -10.14126 -10.11562 -10.10815 -10.10662 -10.10564 -1.18373 -1.10932 -1.09834 -1.07038 -0.88298 -0.86018 -0.84695 -0.78844 -0.73824 -0.70634 -0.65192 -0.64835 -0.62914 -0.60866 -0.59848 -0.58529 -0.56927 -0.56835 -0.54365 -0.54008 -0.52574 -0.52261 -0.51737 -0.50925 -0.49195 -0.49058 -0.43655 -0.42429 -0.39912 -0.36126 -0.21697 -0.15763 -0.11685 -0.10401 -0.10006 -0.09590 -0.07415 -0.06954 -0.05720 -0.04807 -0.04231 -0.02806 -0.01489 -0.01144 -0.00934 0.00306 0.01249 0.02004 0.03389 0.04317 0.04596 0.06510 0.08715 0.09505 0.11028 0.12094 0.13132 0.14047 0.15046 0.16010 0.17130 0.17458 0.18920 0.21408 0.21883 0.23132 0.26761 0.27237 0.28358 0.31407 0.32299 0.35106 0.43699 0.46602 0.47941 0.50291 0.51992 0.54415 0.54972 0.59163 0.61899 0.66049 0.68664 0.69342 0.73847 0.75369 0.75979 0.77407 0.79488 0.81255 0.83800 0.86840 0.88408 0.90597 0.92851 0.94849 0.97953 0.99615 1.02666 1.05907 1.08633 1.13293 1.16819 1.18858 1.35863 1.41553 1.51208 1.56403 22.21351 22.32059 22.37683 22.40839 22.41391 22.45582 31.27005 41.29273 41.34166 41.37754 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 O O O N C C C C C C H H H H H H H H H H H H H H -0.436742 -0.383338 -0.211216 -0.120756 -0.318605 -0.409703 -0.536907 -0.572193 -0.334486 0.212443 0.275439 0.320145 0.307799 0.313875 0.265285 0.266131 0.273117 0.259421 0.262374 0.319522 0.230375 0.209068 0.383348 0.425602 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.053394 0.042264 -0.211216 -0.120756 0.276980 0.211972 0.267626 0.269123 0.104958 0.212443 1.00000 -2.79039975e-01 1.71912961e+00 2.27233671e-01 9.00879522e+01 1.11990037e+00 7.51842022e+01 -4.56888085e+00 -2.40986479e+00 6.85157199e+01 -15.6864 -0.0013 -0.0012 -0.0011 8.6859 11.6250 39.1921 56.1654 84.0010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1445 55.9579 83.9451 116.6875 171.8490 203.4850 228.5363 259.6128 273.5051 309.9558 322.2868 334.9126 353.4736 402.2562 455.8038 515.1256 549.1538 620.0805 650.2425 748.7760 825.4481 850.3151 887.9330 941.1108 952.3147 974.8147 1002.6475 1049.4429 1060.1534 1064.6001 1111.3631 1153.4830 1188.5394 1212.8672 1231.4722 1236.5623 1275.5145 1284.2736 1318.2429 1363.7859 1377.7839 1423.0137 1425.7428 1431.6152 1449.4638 1464.3942 1468.4569 1470.4960 1488.7198 1493.4942 1499.5455 1670.8417 2959.3523 3015.7668 3029.2880 3031.2429 3035.5401 3045.5449 3103.4452 3135.0141 3142.8476 3144.3588 3159.5039 3165.8741 3513.8539 3590.3145 3.7248 4.6862 2.4685 3.2288 3.0105 1.4587 2.2159 1.1066 1.1820 3.4712 2.8686 4.1101 2.5607 2.5663 2.4220 2.2004 3.0418 4.3535 1.3532 3.9788 1.2966 3.3265 3.0786 2.4986 3.1046 4.1741 2.2688 2.0697 2.0319 1.5390 1.3591 1.4863 1.3170 1.4107 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