Gaussian 09 GINC-KIMIK2032 CBGUSER 000183993 EM64L-G09RevD.01 14-Oct-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20242.inp" -scrdir="/scratch/" chk=000183993.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183993 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 2 27 5 26 5 6 8 5 7 9 11 13 14 12 15 16 10 17 10 18 19 20 21 22 23 24 25 1.4308 1.0188 1.4606 1.0313 1.413 1.5066 1.4028 1.4124 1.5062 1.4015 1.5284 1.1091 1.1131 1.5277 1.1107 1.1111 1.3956 1.0885 1.3962 1.0883 1.0894 1.1037 1.0956 1.0969 1.0963 1.0959 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 5 5 6 5 5 7 2 2 3 3 3 3 11 11 13 4 4 4 12 12 15 3 3 10 4 4 10 8 8 9 6 6 6 20 20 21 7 7 7 23 23 24 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 5 26 26 6 8 8 7 9 9 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 10 17 17 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 103.5952 108.5902 100.9422 111.2129 121.7633 119.0812 119.155 121.5563 119.298 119.1456 116.9866 122.5903 120.3715 111.3674 110.3389 109.991 109.8382 109.912 105.2163 111.4305 110.0493 110.6355 109.6232 110.5018 104.3716 120.5528 119.7056 119.7416 120.3826 119.8184 119.7983 120.292 119.8635 119.8442 111.2101 111.2574 111.5645 107.6683 107.1111 107.8253 112.0439 111.1962 111.2513 107.6548 106.8831 107.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 1 1 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 17 17 4 4 18 18 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 5 26 3 4 3 4 2 4 2 4 11 13 14 11 13 14 10 17 10 17 2 3 2 3 12 15 16 12 15 16 10 18 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 19 9 19 8 19 8 19 86.3004 -156.7087 -90.9822 91.6233 158.8133 -18.5811 3.4351 -179.1094 -176.3262 1.1294 85.3902 -152.3561 -36.7161 -94.8487 27.405 143.045 0.0588 -179.9082 -179.7087 0.3242 -4.5957 178.0955 175.5059 -1.8029 87.4049 -150.7722 -35.9523 -92.6965 29.1264 143.9463 1.2965 -179.0007 -178.6044 1.0984 -63.4462 176.5339 56.074 174.0115 53.9916 -66.4682 58.7058 -61.3141 178.2261 -58.6036 -179.1322 60.9779 179.327 58.7984 -61.0915 64.8297 -55.6989 -175.5888 -0.5653 179.6289 179.4018 -0.404 -0.1225 179.6833 -179.8253 -0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5037 LenP2D= 17456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.28D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00393 0.00423 0.00701 0.00776 0.00856 0.01455 0.01541 0.01931 0.02056 0.02099 0.02111 0.02136 0.02142 0.02840 0.04023 0.04110 0.04524 0.05329 0.05450 0.05519 0.05587 0.05602 0.05653 0.09438 0.09485 0.12744 0.13014 0.13267 0.14341 0.15792 0.15941 0.15994 0.16000 0.16001 0.16008 0.16022 0.16155 0.16345 0.21453 0.21734 0.22066 0.22252 0.23510 0.24653 0.24954 0.25605 0.28232 0.29784 0.30333 0.31616 0.32069 0.32393 0.32501 0.32615 0.32749 0.33387 0.33887 0.34026 0.34110 0.34163 0.34224 0.34707 0.34925 0.35015 0.35361 0.37908 0.41858 0.42668 0.43448 0.44575 0.45299 0.46083 0.49397 0.54519 RFO step: Lambda=-3.17603635D-07. 1 2 3 0.00190501 0.00000132 0.00000000 0.00000117 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.86599 1.87800 2.72001 1.94778 2.69985 2.87488 2.67351 2.70601 2.88136 2.67486 2.93601 2.09260 2.09011 2.93740 2.08912 2.09644 2.66763 2.07338 2.66631 2.07295 2.07019 2.08614 2.09055 2.08844 2.09036 2.08908 2.08744 1.78607 1.94878 1.79290 1.95171 2.13038 2.06792 2.08488 2.12942 2.06969 2.08361 2.07446 2.09608 2.11035 1.97384 1.89862 1.91129 1.89398 1.92083 1.86171 1.97590 1.89688 1.93537 1.89263 1.91223 1.84568 2.11748 2.07376 2.09178 2.11403 2.07582 2.09323 2.08673 2.09873 2.09772 1.93064 1.93501 1.93180 1.90082 1.88067 1.88330 1.95465 1.93580 1.92763 1.88533 1.86964 1.88813 2.08070 -2.10838 -1.23782 1.97590 3.04736 -0.02210 0.06284 3.13169 -3.07758 -0.00872 1.70645 -2.47112 -0.44260 -1.43633 0.66928 2.69780 0.01311 3.13494 -3.12733 -0.00551 -0.04698 -3.11493 3.06162 -0.00634 1.40974 -2.76942 -0.74776 -1.69860 0.40543 2.42709 0.01762 -3.13899 3.12710 -0.02951 -1.02717 -3.13778 1.05606 -3.13542 1.03716 -1.05218 1.11660 -0.99401 -3.08336 -1.05655 3.11888 1.02570 3.12020 1.01245 -1.08074 1.11360 -0.99415 -3.08734 -0.00223 3.13610 -3.12386 0.01448 -0.01355 3.13130 -3.13998 0.00487 -0.00016 -0.00002 -0.00009 -0.00002 0.00007 -0.00002 0.00003 0.00010 0.00000 0.00002 0.00010 -0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00004 0.00002 0.00008 -0.00001 -0.00007 0.00000 0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00005 0.00006 -0.00005 -0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -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 0.00001 0.00000 -0.00037 -0.00004 0.00003 -0.00009 -0.00008 -0.00006 0.00003 0.00013 0.00000 -0.00012 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00009 0.00000 0.00005 0.00002 -0.00002 0.00013 0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00027 0.00061 0.00042 0.00043 -0.00021 0.00002 0.00019 0.00005 -0.00012 0.00007 -0.00010 0.00003 0.00006 -0.00022 0.00035 -0.00017 -0.00022 0.00023 0.00004 -0.00004 0.00003 -0.00006 -0.00012 -0.00002 0.00022 -0.00008 0.00000 0.00007 0.00005 -0.00006 0.00000 0.00006 -0.00003 -0.00003 0.00011 -0.00008 -0.00006 0.00038 -0.00039 0.00004 -0.00007 -0.00014 0.00000 0.00007 0.00004 0.00011 0.00021 0.00125 0.00044 0.00055 -0.00071 -0.00059 0.00085 0.00073 0.00041 0.00029 -0.00073 -0.00091 -0.00075 -0.00029 -0.00046 -0.00031 -0.00006 -0.00026 -0.00048 -0.00069 -0.00043 -0.00030 -0.00054 -0.00041 -0.00016 -0.00031 -0.00006 -0.00005 -0.00020 0.00005 0.00030 -0.00013 0.00019 -0.00023 0.00066 0.00016 0.00020 0.00051 0.00001 0.00005 0.00046 -0.00004 0.00000 0.00042 0.00048 0.00043 0.00049 0.00055 0.00050 0.00030 0.00036 0.00031 -0.00006 -0.00008 0.00016 0.00013 -0.00007 -0.00004 0.00036 0.00038 -0.00080 0.00002 -0.00044 -0.00004 0.00017 -0.00007 0.00006 0.00009 -0.00005 0.00008 0.00032 -0.00002 0.00004 0.00024 -0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00003 0.00005 -0.00016 -0.00004 0.00005 0.00006 0.00001 -0.00001 0.00008 0.00008 0.00073 0.00006 -0.00009 -0.00002 0.00012 -0.00017 0.00006 0.00011 0.00027 -0.00021 -0.00007 -0.00002 -0.00015 -0.00007 0.00000 0.00002 0.00022 0.00010 -0.00011 -0.00004 -0.00005 0.00001 0.00008 0.00007 -0.00010 0.00004 0.00000 0.00015 -0.00014 -0.00002 0.00010 -0.00009 -0.00008 0.00020 -0.00021 -0.00010 0.00031 -0.00011 0.00009 0.00005 -0.00003 -0.00004 -0.00006 -0.00002 -0.00061 -0.00007 0.00056 0.00074 -0.00043 -0.00026 0.00109 0.00091 0.00083 0.00065 0.00017 0.00007 0.00021 0.00043 0.00032 0.00047 -0.00048 0.00007 -0.00072 -0.00018 -0.00053 -0.00037 -0.00042 -0.00026 0.00135 0.00128 0.00129 0.00123 0.00116 0.00118 -0.00033 0.00005 -0.00023 0.00015 0.00021 0.00026 0.00041 0.00040 0.00045 0.00060 0.00012 0.00017 0.00032 0.00016 0.00012 0.00013 0.00026 0.00022 0.00023 0.00019 0.00014 0.00016 -0.00010 0.00010 -0.00064 -0.00044 0.00051 0.00031 0.00013 -0.00007 -0.00117 -0.00003 -0.00041 -0.00013 0.00009 -0.00013 0.00009 0.00022 -0.00005 -0.00004 0.00024 -0.00002 0.00005 0.00024 -0.00003 -0.00011 -0.00004 -0.00001 0.00005 0.00004 0.00003 -0.00003 -0.00002 0.00010 0.00002 0.00000 -0.00002 0.00034 0.00069 0.00114 0.00048 -0.00030 0.00000 0.00030 -0.00011 -0.00006 0.00018 0.00017 -0.00018 -0.00001 -0.00024 0.00021 -0.00023 -0.00022 0.00025 0.00026 0.00006 -0.00007 -0.00010 -0.00017 -0.00002 0.00030 -0.00001 -0.00009 0.00011 0.00005 0.00009 -0.00014 0.00004 0.00008 -0.00012 0.00003 0.00011 -0.00027 0.00028 -0.00008 -0.00007 0.00002 -0.00008 -0.00003 0.00003 -0.00001 0.00009 -0.00040 0.00118 0.00100 0.00129 -0.00115 -0.00085 0.00194 0.00164 0.00125 0.00095 -0.00055 -0.00084 -0.00054 0.00014 -0.00014 0.00016 -0.00053 -0.00020 -0.00120 -0.00087 -0.00097 -0.00068 -0.00096 -0.00067 0.00118 0.00096 0.00123 0.00118 0.00096 0.00123 -0.00003 -0.00008 -0.00003 -0.00008 0.00086 0.00042 0.00061 0.00091 0.00046 0.00065 0.00058 0.00013 0.00032 0.00058 0.00060 0.00056 0.00075 0.00076 0.00073 0.00049 0.00050 0.00047 -0.00015 0.00002 -0.00049 -0.00032 0.00044 0.00027 0.00049 0.00031 2.86482 1.87797 2.71960 1.94765 2.69994 2.87475 2.67360 2.70623 2.88131 2.67481 2.93625 2.09258 2.09016 2.93764 2.08909 2.09632 2.66759 2.07337 2.66636 2.07299 2.07022 2.08611 2.09053 2.08855 2.09038 2.08908 2.08742 1.78641 1.94947 1.79404 1.95219 2.13008 2.06792 2.08518 2.12931 2.06963 2.08379 2.07463 2.09590 2.11034 1.97360 1.89883 1.91105 1.89376 1.92108 1.86197 1.97597 1.89680 1.93528 1.89247 1.91222 1.84599 2.11746 2.07367 2.09189 2.11408 2.07591 2.09309 2.08676 2.09881 2.09761 1.93067 1.93513 1.93153 1.90110 1.88059 1.88322 1.95467 1.93572 1.92760 1.88536 1.86963 1.88822 2.08029 -2.10721 -1.23682 1.97719 3.04621 -0.02296 0.06478 3.13333 -3.07633 -0.00778 1.70590 -2.47196 -0.44314 -1.43619 0.66914 2.69796 0.01258 3.13474 -3.12854 -0.00638 -0.04794 -3.11561 3.06066 -0.00701 1.41092 -2.76846 -0.74653 -1.69742 0.40639 2.42832 0.01759 -3.13907 3.12707 -0.02959 -1.02630 -3.13736 1.05667 -3.13451 1.03762 -1.05153 1.11717 -0.99388 -3.08303 -1.05596 3.11948 1.02626 3.12096 1.01321 -1.08001 1.11409 -0.99365 -3.08687 -0.00238 3.13612 -3.12435 0.01416 -0.01311 3.13157 -3.13949 0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000030 0.009136 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.919023e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 2 27 5 26 5 6 8 5 7 9 11 13 14 12 15 16 10 17 10 18 19 20 21 22 23 24 25 1.5166 0.9938 1.4394 1.0307 1.4287 1.5213 1.4148 1.432 1.5247 1.4155 1.5537 1.1074 1.106 1.5544 1.1055 1.1094 1.4116 1.0972 1.411 1.097 1.0955 1.1039 1.1063 1.1052 1.1062 1.1055 1.1046 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 5 5 5 6 5 5 7 2 2 3 3 3 3 11 11 13 4 4 4 12 12 15 3 3 10 4 4 10 8 8 9 6 6 6 20 20 21 7 7 7 23 23 24 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 5 26 26 6 8 8 7 9 9 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 10 17 17 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 102.334 111.657 102.7255 111.8246 122.062 118.4833 119.4546 122.0068 118.5845 119.3821 118.8577 120.0963 120.9144 113.0925 108.7829 109.5087 108.517 110.0552 106.6684 113.211 108.6829 110.8887 108.4399 109.5629 105.7497 121.3225 118.8179 119.8499 121.1251 118.9358 119.9335 119.5606 120.2485 120.1906 110.6178 110.868 110.6839 108.9089 107.7547 107.9049 111.9934 110.9134 110.4452 108.0215 107.1226 108.1817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 1 1 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 17 17 4 4 18 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 5 26 3 4 3 4 2 4 2 4 11 13 14 11 13 14 10 17 10 17 2 3 2 3 12 15 16 12 15 16 10 18 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 19 9 19 8 19 8 119.2152 -120.8015 -70.9221 113.2106 174.6009 -1.2665 3.6004 179.4328 -176.3321 -0.4997 97.7724 -141.585 -25.3592 -82.2958 38.3468 154.5726 0.7513 179.6187 -179.183 -0.3156 -2.6916 -178.4726 175.4176 -0.3634 80.7721 -158.676 -42.8435 -97.3225 23.2295 139.062 1.0098 -179.8507 179.1697 -1.6907 -58.8525 -179.7814 60.508 -179.6461 59.4249 -60.2856 63.9762 -56.9528 -176.6633 -60.5357 178.6988 58.7682 178.7745 58.009 -61.9216 63.8047 -56.9609 -176.8915 -0.1279 179.6855 -178.9838 0.8296 -0.7763 179.4102 -179.9074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430837 0.000000 3.166439 2.450106 0.000000 3.242830 2.520052 2.451395 0.000000 2.348040 1.460639 1.412970 1.412384 0.000000 3.376503 2.870008 1.506630 3.843799 2.551018 0.000000 3.511678 2.989563 3.841700 1.506237 2.547599 5.098123 0.000000 4.416061 3.739787 1.402751 2.808995 2.427125 2.509354 4.314772 0.000000 4.474724 3.785580 2.812898 1.401540 2.428272 4.319215 2.507859 2.421282 0.000000 4.947843 4.257090 2.430127 2.427576 2.799123 3.799808 3.797667 1.395554 1.396203 0.000000 3.296931 3.449423 2.506746 4.568220 3.327923 1.528365 5.708321 3.371431 5.081288 4.592114 0.000000 4.389741 3.530827 4.597791 2.506851 3.343053 5.760485 1.527745 5.092759 3.351230 4.583564 6.628534 0.000000 4.483555 3.880230 2.159089 4.582271 3.418534 1.109113 5.934162 2.636939 4.804554 4.012735 2.171765 6.500168 0.000000 3.205299 2.531643 2.157702 4.107013 2.728518 1.113128 5.161538 3.354215 4.826994 4.528079 2.175724 5.601693 1.765574 0.000000 4.337448 4.010068 4.568965 2.156250 3.409621 5.917132 1.110675 4.791690 2.637898 4.008634 6.422782 2.169632 6.718067 6.112375 0.000000 2.843440 2.705417 4.102495 2.163970 2.730768 5.152615 1.111058 4.823931 3.360939 4.531754 5.535360 2.181157 6.116135 5.128779 1.755176 0.000000 5.220371 4.607993 2.160021 3.897392 3.415356 2.701632 5.402993 1.088461 3.404944 2.153937 3.456969 6.150003 2.409632 3.659038 5.853897 5.891900 0.000000 5.309408 4.673246 3.901195 2.160024 3.416382 5.407416 2.702011 3.405113 1.088322 2.155010 6.134298 3.418968 5.868445 5.896601 2.421053 3.668504 4.299225 0.000000 6.009421 5.346092 3.415015 3.412801 3.888502 4.664748 4.663404 2.156007 2.156384 1.089389 5.406911 5.390586 4.695693 5.460171 4.694979 5.465545 2.477983 2.479169 0.000000 2.429749 2.976309 2.805376 4.356056 3.151536 2.185090 5.268801 3.863283 5.094332 4.891607 1.103698 6.263158 3.096952 2.521217 5.980230 4.903132 4.197177 6.100654 5.799202 0.000000 4.034600 4.229115 3.463283 5.607037 4.308243 2.179542 6.715769 4.291986 6.137841 5.584807 1.095591 7.557745 2.485469 2.534476 7.473341 6.492213 4.202261 7.201279 6.352569 1.775520 0.000000 3.919732 4.146362 2.750329 4.725680 3.701355 2.184378 5.947995 3.190203 4.983153 4.333897 1.096916 7.014704 2.570177 3.099896 6.506426 5.851387 3.115492 5.979421 5.001856 1.770251 1.771808 0.000000 4.093761 3.037233 4.363525 2.777017 3.154168 5.318678 2.189318 5.061356 3.791873 4.825598 6.285380 1.096306 6.042033 4.974172 3.098286 2.576286 6.070820 4.107074 5.717793 5.951409 7.119576 6.821265 0.000000 4.954713 4.281970 5.615249 3.463696 4.297918 6.732779 2.178483 6.148483 4.298482 5.595930 7.511169 1.095928 7.522811 6.516123 2.511402 2.505818 7.216241 4.211265 6.366775 7.040001 8.425470 7.916456 1.769665 0.000000 5.242980 4.256727 4.830341 2.783977 3.776879 6.089231 2.180351 5.057547 3.184500 4.360954 7.094779 1.097486 6.683599 6.013668 2.527728 3.099935 6.062675 3.052150 5.008353 6.874106 8.041736 7.402726 1.762163 1.769730 0.000000 1.915986 1.031272 3.300380 2.627389 2.070523 3.860743 2.568854 4.467591 4.001167 4.743127 4.474260 2.831203 4.824300 3.435413 3.640085 2.192813 5.414161 4.720993 5.815156 3.934056 5.234039 5.151395 2.273622 3.433236 3.702310 0.000000 1.018753 1.941761 3.055893 3.831019 2.698617 2.848784 4.372557 4.335471 4.910587 5.113772 2.462983 5.264172 3.934400 2.729124 5.180119 3.803458 4.966378 5.841366 6.143777 1.519334 3.086557 3.183678 4.905625 5.906362 6.040051 2.707342 0.000000 1.2686233 0.7910736 0.5411919 -9.89865 -9.89843 -9.89582 -9.89565 -9.89552 -9.89339 -9.88583 -0.97843 -0.79898 -0.74502 -0.72998 -0.70119 -0.65272 -0.64622 -0.57527 -0.57413 -0.53170 -0.51021 -0.47253 -0.44967 -0.43502 -0.41848 -0.39802 -0.39150 -0.38983 -0.37277 -0.36186 -0.35419 -0.34949 -0.33300 -0.33074 -0.31465 -0.30583 -0.29703 -0.28831 -0.28565 -0.25726 -0.21364 -0.21219 -0.17538 -0.03785 -0.02998 0.03078 0.05957 0.07734 0.10483 0.10812 0.11248 0.12186 0.13240 0.13606 0.13840 0.14821 0.15170 0.16178 0.16879 0.17123 0.17763 0.18497 0.18907 0.19697 0.19767 0.21645 0.22224 0.23607 0.24946 0.25712 0.25893 0.26950 0.28364 0.29324 0.31389 0.32651 0.33350 0.36058 0.36453 0.36555 0.38067 0.38652 0.39398 0.40249 0.40589 0.42192 0.42995 0.44670 0.45073 0.46108 0.46793 0.47896 0.48762 0.51170 0.52222 0.53722 0.57252 0.57791 0.60810 0.62766 0.65143 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77808 -14.03144 -9.92539 -9.90826 -9.90675 -9.89865 -9.89843 -9.89582 -9.89565 -9.89552 -9.89339 -9.88583 -0.97843 -0.79898 -0.74502 -0.72998 -0.70119 -0.65272 -0.64622 -0.57527 -0.57413 -0.53170 -0.51021 -0.47253 -0.44967 -0.43502 -0.41848 -0.39802 -0.39150 -0.38983 -0.37277 -0.36186 -0.35419 -0.34949 -0.33300 -0.33074 -0.31465 -0.30583 -0.29703 -0.28831 -0.28565 -0.25726 -0.21364 -0.21219 -0.17538 -0.03785 -0.02998 0.03078 0.05957 0.07734 0.10483 0.10812 0.11248 0.12186 0.13240 0.13606 0.13840 0.14821 0.15170 0.16178 0.16879 0.17123 0.17763 0.18497 0.18907 0.19697 0.19767 0.21645 0.22224 0.23607 0.24946 0.25712 0.25893 0.26950 0.28364 0.29324 0.31389 0.32651 0.33350 0.36058 0.36453 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6.369521 1.798348 0.000000 4.146398 4.516267 2.838658 4.999289 3.957694 2.201870 6.332822 3.119585 5.138991 4.345192 1.105156 7.320018 2.523006 3.113042 6.932158 6.341912 2.862631 6.148949 4.941038 1.784412 1.788003 0.000000 4.253148 2.917957 4.410843 2.864369 3.181315 5.326649 2.219832 5.163040 3.946631 4.984445 6.476946 1.106170 5.936681 4.933446 3.110868 2.583486 6.169933 4.289964 5.903772 6.254797 7.234391 7.082071 0.000000 5.336579 4.245990 5.677812 3.525036 4.349045 6.787045 2.205694 6.226064 4.394305 5.698533 7.784947 1.105496 7.463616 6.512741 2.510538 2.523236 7.295916 4.318179 6.483482 7.420514 8.636116 8.285177 1.789519 0.000000 5.478930 4.122521 4.818305 2.826415 3.756378 6.044425 2.199078 5.092990 3.308891 4.465805 7.227378 1.104628 6.515395 5.934609 2.528482 3.109495 6.094901 3.246644 5.149244 7.098209 8.112707 7.603944 1.778571 1.790085 0.000000 2.012758 1.030719 3.343026 2.556340 2.058458 3.956759 2.450313 4.497153 3.960638 4.751857 4.744380 2.778590 4.860480 3.498292 3.516796 2.062812 5.461953 4.663684 5.829512 4.292389 5.460555 5.475985 2.268883 3.409093 3.646012 0.000000 0.993796 1.982843 3.383211 4.254709 3.017956 2.968277 4.759658 4.762356 5.408679 5.624131 3.106074 5.340995 3.971880 2.330236 5.723925 4.262283 5.365788 6.359721 6.681579 2.530204 3.447207 4.104036 4.742384 6.010879 6.090065 2.603611 0.000000 1.2530030 0.7521376 0.5167594 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= 148 148 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5018 LenP2D= 17312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.55D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.029376670184 -519.112284104784 -0.082907434601 -519.268620954758 -0.156336849974 -519.273235415421 -0.004614460662 -519.279943837803 -0.006708422383 -519.280218280356 -0.000274442552 -519.280237761687 -0.000019481331 -519.280240849386 -0.000003087699 -519.280231126043 0.000009723343 -519.280231250604 -0.000000124561 -519.280231330950 -0.000000080346 -519.280231382454 -0.000000051504 -519.280231388170 -0.000000005716 -519.280231388428 -0.000000000259 -519.280231388470 -0.000000000042 -519.280231388465 0.000000000005 -519.280231388 16 5.171460057332e+02 -2.637835128611e+03 8.869900297815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28140022e-02 4.12227109e-01 6.19436525e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037895176 -0.023040591 -0.038788970 -0.021231141 0.021953653 0.027005819 0.005258018 0.000616046 0.007653315 -0.004872867 -0.004889970 -0.006041495 0.000179794 -0.003044385 0.009984589 0.000453636 -0.003932929 0.015234886 -0.001105724 -0.006126464 -0.011952939 0.004233975 0.002458828 -0.001551314 -0.002989099 0.002868613 -0.000676326 -0.002317273 0.012592018 -0.001744498 0.007822110 -0.002200383 -0.002562316 -0.007538050 -0.002353528 0.004063521 -0.000829037 0.001080774 -0.003815669 -0.000973271 0.001481051 -0.004858517 0.001447664 0.000971633 0.003317996 0.000008876 0.000992610 0.002330942 0.004545476 0.002726272 0.001713294 -0.005058350 0.001130532 -0.002356460 -0.000579857 0.004611195 -0.000461643 0.003945862 0.001631838 -0.003371616 0.005701391 -0.002920944 0.001350088 -0.000294036 0.003373357 -0.003917553 0.003753532 -0.002670281 0.004588425 -0.005124426 -0.004123703 -0.000790708 -0.001128239 0.004581652 0.001608678 -0.000678820 0.002040111 0.005456983 -0.020525317 -0.009807005 -0.001418513 0.038788970 0.009374370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.295330764761 -519.295345780592 -0.000015015831 -519.295345728647 0.000000051945 -519.295345883502 -0.000000154855 -519.295345906460 -0.000000022958 -519.295345909182 -0.000000002722 -519.295345909291 -0.000000000109 -519.295345909317 -0.000000000026 -519.295345909308 0.000000000009 -519.295345909 9 5.165927439945e+02 -2.615850311904e+03 8.764227668492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786965 -14.041498 -9.933014 -9.911779 -9.908124 -9.905330 -9.899155 -9.898279 -9.896874 -9.894204 -9.890876 -9.878635 -0.954682 -0.803124 -0.749916 -0.721552 -0.691475 -0.645656 -0.639290 -0.573488 -0.563004 -0.526981 -0.507828 -0.464980 -0.454319 -0.427362 -0.412242 -0.389607 -0.387803 -0.381339 -0.367411 -0.358146 -0.351477 -0.342158 -0.329418 -0.323140 -0.310241 -0.298947 -0.297376 -0.286928 -0.282954 -0.248656 -0.232180 -0.209705 -0.183168 -0.045778 -0.030524 0.019194 0.049885 0.070182 0.100531 0.107183 0.109316 0.120741 0.125466 0.131012 0.138256 0.148067 0.151797 0.162026 0.166716 0.174508 0.180789 0.185240 0.192040 0.196596 0.206185 0.209926 0.215896 0.236055 0.251699 0.258186 0.262963 0.266774 0.283959 0.288974 0.296840 0.318233 0.324033 0.333951 0.359864 0.362076 0.374895 0.382043 0.385063 0.397031 0.402205 0.419333 0.424355 0.439011 0.444597 0.450321 0.456965 0.472871 0.480269 0.504789 0.510641 0.538740 0.562912 0.574754 0.592727 0.632313 0.641616 0.650317 0.677780 0.712173 0.721430 0.759670 0.768010 0.810265 0.821410 0.838901 0.906480 0.922602 0.927413 0.955377 0.963452 0.995194 1.019468 1.031576 1.035027 1.081257 1.099245 1.100750 1.114399 1.121079 1.132492 1.141431 1.162257 1.170529 1.209867 1.242333 1.255521 1.346516 1.384931 1.448661 1.510730 1.610006 22.321889 22.551164 22.581111 22.599793 22.611790 22.652810 22.663506 22.699707 22.709544 22.805773 31.503407 41.454820 29.119276 22.048616 15.954309 15.954974 15.954827 15.957538 15.955483 15.954863 15.954690 15.957498 15.957633 15.957624 2.435813 1.846594 1.775527 1.441269 1.441526 1.560449 1.637546 1.413100 1.415209 1.471079 1.412545 1.278463 1.700130 1.292889 1.270381 0.992817 1.208726 1.113322 1.275200 1.707103 1.296999 1.272613 1.170392 1.212257 1.135284 1.118371 1.229584 1.326010 1.353253 1.682136 2.118046 1.231124 1.733283 1.944907 1.441124 2.156287 1.413843 1.406684 1.353069 1.272721 1.133108 1.163272 1.222965 1.221241 1.183163 1.205078 1.111449 1.121549 0.931740 0.963271 1.276317 1.250263 1.303184 1.137913 1.869688 1.281864 1.238887 1.030068 1.160527 1.535941 1.312330 1.182340 1.376570 1.397698 1.194282 1.377243 1.727821 1.622084 1.653613 1.948844 1.892733 2.081468 2.113313 2.021016 1.835297 1.879603 1.784843 2.081426 2.319724 1.923228 2.094636 2.120442 2.044926 2.179710 1.886777 2.149251 1.678400 2.071749 1.992176 2.771122 2.647945 2.150272 2.543935 2.522247 2.159291 2.467173 2.310345 2.444042 2.451880 2.774288 2.880879 2.960179 2.996262 3.067181 3.022537 3.018431 3.005436 2.776428 3.047357 2.548589 2.530987 2.698671 2.657415 2.601419 2.718352 2.709908 2.577286 2.666373 3.012701 2.708730 2.845605 2.739888 2.726375 3.085198 3.935040 4.735138 57.411224 57.410817 57.411839 57.403300 57.404807 57.386665 57.385848 57.392290 57.397180 57.384666 80.067344 105.850325 5.165927439945D+02 PT1337.100S 2017-10-14T17:00:04.000+02:00 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 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.430243 -0.323844 0.435810 0.426618 -0.049446 -0.565689 -0.589824 -0.444854 -0.441072 -0.237070 -0.664297 -0.685730 0.213858 0.250277 0.223300 0.232672 0.242365 0.242065 0.227359 0.179868 0.229853 0.237092 0.217075 0.225786 0.230663 0.287061 0.330346 0.00000 -9.90533 -9.89915 -9.89828 -9.89687 -9.89420 -9.89088 -9.87863 -0.95468 -0.80312 -0.74992 -0.72155 -0.69147 -0.64566 -0.63929 -0.57349 -0.56300 -0.52698 -0.50783 -0.46498 -0.45432 -0.42736 -0.41224 -0.38961 -0.38780 -0.38134 -0.36741 -0.35815 -0.35148 -0.34216 -0.32942 -0.32314 -0.31024 -0.29895 -0.29738 -0.28693 -0.28295 -0.24866 -0.23218 -0.20970 -0.18317 -0.04578 -0.03052 0.01919 0.04988 0.07018 0.10053 0.10718 0.10932 0.12074 0.12547 0.13101 0.13826 0.14807 0.15180 0.16203 0.16672 0.17451 0.18079 0.18524 0.19204 0.19660 0.20618 0.20993 0.21590 0.23605 0.25170 0.25819 0.26296 0.26677 0.28396 0.28897 0.29684 0.31823 0.32403 0.33395 0.35986 0.36208 0.37490 0.38204 0.38506 0.39703 0.40221 0.41933 0.42436 0.43901 0.44460 0.45032 0.45696 0.47287 0.48027 0.50479 0.51064 0.53874 0.56291 0.57475 0.59273 0.63231 0.64162 0.65032 0.67778 0.71217 0.72143 0.75967 0.76801 0.81026 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 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0.19973 0.23588 0.14284 0.51390 0.27530 0.51364 0.26729 0.51444 0.25961 0.51280 0.27326 0.51648 0.24983 0.51659 0.25073 0.51642 0.25981 0.50868 0.25028 0.51161 0.27837 0.51145 0.26756 0.51180 0.27221 0.51097 0.26842 0.50985 0.25983 0.50526 0.20270 0.48723 0.15720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.428945 -0.371646 0.419894 0.392117 0.030763 -0.552648 -0.579993 -0.418652 -0.426984 -0.249437 -0.688580 -0.672353 0.210802 0.219069 0.225946 0.213944 0.233685 0.232674 0.223763 0.241042 0.210018 0.220990 0.215984 0.220618 0.230318 0.292047 0.355566 0.00000 -1.85046548e-01 -5.79079412e-02 2.66625589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4703 -0.1472 0.6777 0.8379 -63.4932 -67.6714 -78.5726 0.0224 3.1184 -2.7685 6.4192 2.2410 -8.6602 0.0224 3.1184 -2.7685 1.3679 16.4990 -1.2238 6.9453 -3.0876 -0.1102 -0.0080 6.0162 3.3043 0.0207 -1818.5312 -911.8616 -236.6055 -36.7826 31.3449 -44.8436 -7.4058 9.7552 26.7128 -427.7828 -352.1571 -225.0349 2.6875 15.7936 -4.9883 0 -519.2953459 5.31E-9 5.352E-5 4.7724981,1.6661415,-6.4386396,0.0166532,2.3184624,-2.0582775 C01 [X(C10H15N1O1)] -0.1850465 -0.0579079 0.2666256 @ -0.000012288 0.000100983 0.000177067 0.000022982 -0.000024781 -0.000226687 0.000100424 0.000056225 0.000041750 -0.000080302 0.000028194 -0.000047539 0.000054845 -0.000203638 0.000029859 -0.000062176 -0.000009457 0.000078055 0.000039110 -0.000025687 -0.000107191 -0.000033137 0.000038376 0.000008925 -0.000019714 -0.000014141 0.000025308 0.000013058 -0.000002626 -0.000009617 0.000054295 -0.000067600 -0.000093929 -0.000051131 -0.000004805 0.000047600 0.000007869 0.000014144 -0.000025901 -0.000029655 -0.000008971 -0.000019318 0.000005737 -0.000000963 0.000012813 -0.000000185 0.000017009 0.000031737 0.000003083 -0.000005396 0.000001349 -0.000008586 0.000019701 -0.000012638 -0.000022293 0.000014254 0.000001191 -0.000006154 0.000027208 0.000020844 0.000009943 0.000017181 -0.000005779 0.000006804 0.000039243 0.000008179 0.000016651 -0.000010718 0.000008765 -0.000000929 -0.000013952 -0.000004646 0.000002547 -0.000003946 -0.000001665 -0.000005089 0.000033687 0.000087572 -0.000005707 -0.000009522 -0.000026104 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000183993 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20858.inp" -scrdir="/scratch/" chk=000183993-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 000183993 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000056 0.026171 0.005348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.064193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.5394673107 150 348 150 45 45 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.516615 0.000000 3.102938 2.469405 0.000000 3.504435 2.487851 2.488739 0.000000 2.446046 1.439366 1.428699 1.431961 0.000000 3.140564 2.932194 1.521319 3.895086 2.581307 0.000000 3.925828 2.962868 3.897184 1.524749 2.586472 5.167417 0.000000 4.407310 3.754146 1.414761 2.839141 2.443487 2.536273 4.363418 0.000000 4.699547 3.767755 2.843266 1.415472 2.448190 4.364185 2.538941 2.439013 0.000000 5.071419 4.267953 2.463890 2.461511 2.830450 3.846351 3.847344 1.411649 1.410950 0.000000 3.310138 3.757396 2.565622 4.753968 3.510485 1.553671 5.978162 3.328139 5.180763 4.603118 0.000000 4.688111 3.444611 4.638526 2.570842 3.368643 5.781628 1.554407 5.165186 3.468521 4.698972 6.847793 0.000000 4.221211 3.860412 2.150697 4.579384 3.391788 1.107355 5.928501 2.685907 4.818761 4.060017 2.175527 6.411535 0.000000 2.747925 2.504051 2.159065 4.110774 2.699857 1.106038 5.158398 3.407865 4.858353 4.592257 2.194492 5.568928 1.775434 0.000000 4.832445 4.004550 4.623909 2.151033 3.449447 5.998281 1.105515 4.822717 2.620348 4.019028 6.715330 2.173810 6.727718 6.115784 0.000000 3.369946 2.754742 4.194845 2.182165 2.807428 5.277496 1.109387 4.889011 3.371059 4.574556 5.892152 2.191290 6.176993 5.161043 1.765985 0.000000 5.151028 4.633394 2.168369 3.936290 3.435970 2.716143 5.460452 1.097185 3.433679 2.176782 3.312924 6.222794 2.491167 3.726213 5.897740 5.969302 0.000000 5.586905 4.652207 3.940225 2.170111 3.441074 5.461102 2.719604 3.434198 1.096959 2.176865 6.243143 3.563052 5.892144 5.935865 2.364055 3.644388 4.341290 0.000000 6.136341 5.363273 3.453707 3.451740 3.925947 4.715499 4.716915 2.179664 2.178414 1.095499 5.376738 5.526860 4.764994 5.543068 4.701865 5.502845 2.509654 2.509236 0.000000 2.594789 3.410898 2.824382 4.542678 3.356766 2.200114 5.587085 3.737783 5.144841 4.819071 1.103940 6.576545 3.098830 2.568132 6.303758 5.321046 3.970160 6.158261 5.669236 0.000000 3.912178 4.473246 3.520539 5.764534 4.448425 2.205050 6.941418 4.295365 6.239740 5.628576 1.106271 7.713248 2.520757 2.528186 7.734212 6.803744 4.134138 7.314007 6.369521 1.798347 0.000000 4.146397 4.516268 2.838658 4.999288 3.957694 2.201870 6.332822 3.119585 5.138991 4.345193 1.105156 7.320019 2.523007 3.113042 6.932158 6.341912 2.862631 6.148949 4.941038 1.784412 1.788003 0.000000 4.253147 2.917957 4.410843 2.864369 3.181314 5.326648 2.219831 5.163039 3.946631 4.984445 6.476946 1.106170 5.936681 4.933446 3.110868 2.583486 6.169933 4.289964 5.903772 6.254796 7.234390 7.082071 0.000000 5.336579 4.245989 5.677812 3.525036 4.349045 6.787044 2.205693 6.226064 4.394305 5.698533 7.784947 1.105496 7.463616 6.512740 2.510538 2.523237 7.295916 4.318179 6.483482 7.420514 8.636116 8.285177 1.789519 0.000000 5.478930 4.122521 4.818305 2.826415 3.756378 6.044425 2.199078 5.092989 3.308891 4.465804 7.227377 1.104628 6.515395 5.934609 2.528483 3.109496 6.094901 3.246644 5.149243 7.098209 8.112707 7.603944 1.778572 1.790086 0.000000 2.012758 1.030719 3.343026 2.556340 2.058458 3.956759 2.450312 4.497153 3.960638 4.751857 4.744381 2.778590 4.860481 3.498292 3.516796 2.062811 5.461953 4.663684 5.829512 4.292390 5.460555 5.475986 2.268882 3.409093 3.646013 0.000000 0.993797 1.982842 3.383210 4.254708 3.017955 2.968276 4.759658 4.762355 5.408679 5.624131 3.106074 5.340996 3.971879 2.330235 5.723925 4.262283 5.365788 6.359721 6.681579 2.530204 3.447207 4.104035 4.742383 6.010879 6.090065 2.603611 0.000000 C10H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,10,8,9,3,4,5,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2530030 0.7521377 0.5167594 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= 5253 NPrTT= 26403 LenC2= 5018 LenP2D= 17312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.55D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.051116969861 -519.124192656627 -0.073075686766 -519.272180506209 -0.147987849582 -519.282616933495 -0.010436427287 -519.294857133022 -0.012240199527 -519.295151942840 -0.000294809818 -519.295171748207 -0.000019805366 -519.295176653577 -0.000004905370 -519.295307604634 -0.000130951058 -519.295307479581 0.000000125053 -519.295307803259 -0.000000323677 -519.295307833025 -0.000000029767 -519.295307841219 -0.000000008194 -519.295307841617 -0.000000000398 -519.295307841627 -0.000000000010 -519.295307841637 -0.000000000010 -519.295307842 16 5.165929569015e+02 -2.615850677019e+03 8.764229449653e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.91D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.17D+01 1.18D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.41D-01 4.11D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 2.72D-05 4.38D-04. 40 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 3.20D-09 9.29D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 3.76D-13 8.34D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 3.79D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.798 -3.391 137.985 7.764 -2.277 76.426 246.354 -11.285 277.345 25.624 -4.814 126.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.800S 2017-10-14T17:04:50.000+02:00 -18.78696 -14.04149 -9.93301 -9.91177 -9.90812 -9.90533 -9.89915 -9.89827 -9.89687 -9.89420 -9.89088 -9.87863 -0.95468 -0.80312 -0.74991 -0.72155 -0.69147 -0.64565 -0.63929 -0.57349 -0.56300 -0.52698 -0.50783 -0.46498 -0.45432 -0.42736 -0.41224 -0.38961 -0.38780 -0.38134 -0.36741 -0.35814 -0.35148 -0.34216 -0.32942 -0.32314 -0.31024 -0.29895 -0.29738 -0.28693 -0.28295 -0.24865 -0.23218 -0.20970 -0.18317 -0.04578 -0.03052 0.01920 0.04989 0.07018 0.10053 0.10719 0.10932 0.12074 0.12547 0.13101 0.13826 0.14808 0.15180 0.16203 0.16672 0.17451 0.18079 0.18524 0.19204 0.19660 0.20618 0.20993 0.21590 0.23606 0.25171 0.25819 0.26297 0.26678 0.28396 0.28898 0.29685 0.31824 0.32404 0.33396 0.35987 0.36208 0.37490 0.38206 0.38507 0.39705 0.40221 0.41934 0.42439 0.43903 0.44461 0.45034 0.45698 0.47287 0.48028 0.50479 0.51065 0.53874 0.56292 0.57476 0.59272 0.63232 0.64162 0.65034 0.67778 0.71218 0.72145 0.75967 0.76803 0.81026 0.82141 0.83891 0.90648 0.92261 0.92742 0.95538 0.96345 0.99520 1.01948 1.03158 1.03503 1.08126 1.09925 1.10075 1.11441 1.12108 1.13250 1.14143 1.16226 1.17053 1.20986 1.24234 1.25553 1.34652 1.38493 1.44866 1.51075 1.61001 22.32189 22.55117 22.58111 22.59979 22.61179 22.65281 22.66351 22.69971 22.70955 22.80578 31.50341 41.45482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.428966 -0.371653 0.419906 0.392346 0.030765 -0.552590 -0.580090 -0.418674 -0.427015 -0.249471 -0.688634 -0.672335 0.210788 0.219038 0.225951 0.213947 0.233683 0.232667 0.223773 0.241044 0.210025 0.220999 0.215974 0.220617 0.230312 0.292032 0.355560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.073407 -0.079620 0.419906 0.392346 0.030765 -0.122764 -0.140192 -0.184991 -0.194347 -0.025697 -0.016566 -0.005432 0.00000 -1.89994687e-01 -6.30032706e-02 2.61947013e-01 1.47798216e+02 -3.39085030e+00 1.37984768e+02 7.76373090e+00 -2.27720180e+00 7.64260206e+01 -9.4152 -3.5306 -0.0006 -0.0004 0.0004 14.6433 65.1980 82.9217 95.3234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.1920 82.9132 95.3070 118.8728 143.1523 166.7431 197.1335 218.7533 268.0054 286.6540 311.4775 337.0892 367.3090 406.6605 465.0354 504.7153 541.5551 549.3518 609.5663 663.6601 715.1209 772.2295 782.2514 795.3363 807.5666 837.2418 857.1264 909.2889 948.0609 965.4218 971.7813 1010.3921 1030.4103 1059.5947 1065.4085 1087.5205 1106.1296 1175.7991 1201.5639 1235.1659 1248.0504 1252.6066 1260.1020 1276.3258 1313.4669 1319.5345 1366.9972 1384.6570 1394.0468 1424.0857 1443.4555 1466.4303 1471.3774 1472.2594 1482.2483 1484.4511 1498.1831 1499.0840 1597.0802 1603.4614 2973.0653 2977.5208 2978.2397 2985.8784 3034.4764 3037.7606 3072.8120 3073.0837 3083.2983 3089.3158 3114.3659 3121.6989 3153.3924 3431.7475 3532.6061 3.3544 2.7346 4.5220 2.7251 3.4239 4.6307 1.0795 1.1108 3.7892 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