Gaussian 09 GINC-KIMIK2068 CBGUSER 000055899 EM64L-G09RevD.01 24-May-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 130.08370000000002 0 1 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29516.inp" -scrdir="/scratch/" chk=000055899.chk nprocshared=4 mem=3GB #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 000055899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 9 3 5 7 5 13 9 10 18 6 9 8 11 12 8 14 15 16 17 19 20 21 1.2281 1.424 1.4697 1.4748 1.4483 1.0193 1.3843 1.445 1.016 1.4914 1.4667 1.5217 1.0948 1.0961 1.5281 1.0982 1.0952 1.0938 1.0973 1.0927 1.0925 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 2 5 9 9 10 2 2 3 3 6 5 5 5 8 8 11 2 2 2 8 8 14 6 6 6 7 7 16 1 1 4 4 4 4 19 19 20 2 2 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 7 13 13 10 18 18 6 9 6 9 9 8 11 12 11 12 12 8 14 15 14 15 15 7 16 17 16 17 17 4 5 5 19 20 21 20 21 21 108.6833 105.01 108.5279 111.633 123.1551 119.2264 117.6076 111.5698 112.5953 119.5531 113.5813 123.0192 103.2366 112.77 110.7056 111.0027 111.0372 108.0865 105.9498 112.3524 110.0063 111.1476 110.2819 107.1374 104.4536 112.4388 109.4766 112.7749 109.5584 108.0751 125.9067 121.8448 112.24 108.235 111.3123 108.1586 109.933 109.3701 109.7836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 5 5 5 13 13 10 10 18 18 9 9 9 18 18 18 2 2 2 3 3 3 9 9 9 2 2 3 3 6 6 5 5 5 11 11 11 12 12 12 2 2 2 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 3 5 5 7 7 7 7 7 7 5 5 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 6 9 8 14 15 8 14 15 6 9 1 5 1 5 19 20 21 19 20 21 8 11 12 8 11 12 8 11 12 1 4 1 4 1 4 7 16 17 7 16 17 7 16 17 6 16 17 6 16 17 6 16 17 157.9643 -9.1116 -152.1642 88.199 -33.3493 -152.6096 25.2736 -96.2748 144.4649 -161.504 -2.9147 -0.0109 178.9327 -178.7784 0.1652 131.2944 10.3752 -110.3095 -49.9194 -170.8386 68.4767 -10.702 -130.5728 108.189 -75.6586 164.4705 43.2324 127.8578 7.9869 -113.2513 47.1809 -131.8119 111.2456 -67.7472 -91.0092 89.9981 25.5185 148.131 -91.7299 146.5959 -90.7916 29.3476 -93.1422 29.4703 149.6094 -32.1906 -154.5834 85.0015 90.129 -32.2638 -152.6789 -151.2003 86.4069 -34.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.00D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00094 0.00689 0.01068 0.01320 0.01830 0.02494 0.03043 0.03542 0.03768 0.04096 0.04727 0.05242 0.05579 0.05952 0.06597 0.07094 0.07150 0.07443 0.07556 0.07869 0.09006 0.09307 0.11297 0.12012 0.15859 0.15985 0.16127 0.16364 0.17747 0.19406 0.21101 0.21948 0.22157 0.24626 0.25515 0.26305 0.28416 0.30604 0.31391 0.32399 0.33927 0.34005 0.34164 0.34282 0.34327 0.34397 0.34493 0.34566 0.34641 0.34929 0.38866 0.42661 0.44543 0.45066 0.48693 0.92073 RFO step: Lambda=-2.46111501D-08. 1 2 0.00108623 0.00000091 0.00000159 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.39643 3.01565 2.86245 2.87215 2.84802 1.97650 2.61417 2.77421 1.92928 2.90138 2.87698 2.94762 2.08026 2.08549 2.93129 2.08552 2.08406 2.08590 2.08704 2.08926 2.08193 2.08843 1.87784 1.84439 1.77655 1.93333 2.13262 2.07702 2.07219 1.92681 2.02725 1.96808 2.17665 2.04162 1.81765 1.93658 1.90471 1.94899 1.94380 1.91037 1.86688 1.89531 1.86176 1.95752 1.97170 1.90639 1.82797 1.96233 1.90746 1.96023 1.91685 1.88823 2.15210 2.10357 2.02719 1.94202 1.87418 1.93992 1.89985 1.90374 1.90324 2.70401 -0.08481 -2.46195 1.42495 -0.69112 -2.74380 0.36644 -1.74963 2.48087 -2.90245 -0.23622 -0.04422 3.12454 3.04079 -0.07363 2.04510 -0.03231 -2.11265 -1.04006 -3.11747 1.08537 -0.22477 -2.32411 1.85261 -1.43195 2.75189 0.64543 2.14544 0.04610 -2.06036 1.50958 -1.65837 2.81820 -0.34975 -0.81670 2.29854 0.43805 2.57134 -1.61483 2.52903 -1.62087 0.47614 -1.61250 0.52079 2.61780 -0.50675 -2.64141 1.53971 1.56945 -0.56521 -2.66728 -2.54998 1.59855 -0.50352 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00019 0.00014 0.00025 0.00011 0.00003 0.00002 0.00000 0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00011 -0.00017 -0.00028 0.00000 -0.00013 0.00006 0.00002 0.00006 -0.00001 -0.00010 0.00004 0.00003 0.00007 -0.00001 -0.00002 -0.00008 0.00001 0.00001 -0.00011 -0.00009 0.00003 0.00002 0.00011 -0.00001 -0.00007 0.00000 0.00001 0.00002 0.00005 0.00007 0.00004 -0.00011 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00035 0.00004 -0.00011 -0.00005 -0.00003 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00017 0.00044 0.00046 -0.00111 -0.00109 -0.00042 -0.00041 -0.00040 0.00114 0.00115 0.00116 -0.00005 -0.00008 -0.00013 -0.00008 -0.00011 -0.00016 0.00011 0.00008 0.00003 -0.00077 -0.00079 -0.00074 -0.00076 -0.00092 -0.00094 0.00007 0.00003 0.00005 0.00016 0.00013 0.00014 0.00010 0.00007 0.00008 -0.00004 0.00005 -0.00003 -0.00015 -0.00006 -0.00014 0.00005 0.00013 0.00006 -0.00001 -0.00006 -0.00007 0.00005 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00004 -0.00010 -0.00005 0.00001 0.00000 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00020 0.00011 -0.00003 0.00008 -0.00003 0.00003 0.00001 -0.00005 -0.00004 -0.00001 -0.00004 0.00009 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00006 0.00000 -0.00005 0.00001 0.00013 -0.00014 0.00006 0.00005 -0.00002 -0.00003 -0.00004 -0.00002 0.00013 -0.00006 -0.00025 0.00017 0.00009 0.00016 0.00016 0.00008 0.00014 0.00003 -0.00003 0.00019 0.00014 0.00016 0.00011 0.00015 0.00012 0.00013 0.00017 0.00015 0.00015 -0.00006 -0.00011 -0.00008 -0.00006 -0.00011 -0.00008 0.00009 0.00004 0.00007 -0.00082 -0.00077 -0.00088 -0.00084 -0.00097 -0.00093 0.00016 0.00023 0.00017 0.00025 0.00032 0.00026 0.00021 0.00028 0.00022 -0.00020 -0.00025 -0.00022 -0.00019 -0.00023 -0.00021 -0.00014 -0.00019 -0.00016 -0.00004 0.00013 0.00007 0.00031 0.00011 0.00002 0.00007 0.00000 0.00002 -0.00002 -0.00017 -0.00005 0.00000 0.00001 -0.00014 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00014 -0.00019 -0.00039 0.00000 -0.00014 0.00006 0.00002 0.00008 0.00003 -0.00030 0.00015 0.00000 0.00014 -0.00004 0.00000 -0.00007 -0.00003 -0.00002 -0.00012 -0.00013 0.00013 0.00005 0.00008 -0.00001 -0.00006 -0.00001 0.00006 0.00002 0.00000 0.00009 0.00016 -0.00025 0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00048 -0.00002 -0.00036 0.00013 0.00006 0.00010 0.00016 0.00009 0.00013 0.00002 -0.00020 0.00063 0.00060 -0.00095 -0.00098 -0.00026 -0.00028 -0.00027 0.00131 0.00129 0.00131 -0.00011 -0.00019 -0.00021 -0.00014 -0.00022 -0.00024 0.00020 0.00012 0.00010 -0.00159 -0.00156 -0.00162 -0.00159 -0.00189 -0.00186 0.00023 0.00027 0.00022 0.00041 0.00044 0.00040 0.00032 0.00035 0.00030 -0.00025 -0.00021 -0.00026 -0.00033 -0.00029 -0.00034 -0.00010 -0.00006 -0.00011 2.39640 3.01578 2.86252 2.87246 2.84813 1.97652 2.61424 2.77421 1.92930 2.90136 2.87682 2.94757 2.08026 2.08550 2.93115 2.08550 2.08404 2.08590 2.08704 2.08926 2.08193 2.08842 1.87778 1.84426 1.77636 1.93294 2.13262 2.07689 2.07225 1.92683 2.02733 1.96811 2.17635 2.04177 1.81766 1.93673 1.90467 1.94899 1.94373 1.91034 1.86686 1.89519 1.86162 1.95764 1.97174 1.90647 1.82796 1.96228 1.90745 1.96029 1.91687 1.88823 2.15218 2.10374 2.02694 1.94205 1.87421 1.93989 1.89984 1.90373 1.90323 2.70450 -0.08483 -2.46231 1.42507 -0.69106 -2.74371 0.36660 -1.74954 2.48100 -2.90243 -0.23642 -0.04359 3.12513 3.03985 -0.07461 2.04484 -0.03259 -2.11292 -1.03875 -3.11618 1.08668 -0.22488 -2.32430 1.85241 -1.43208 2.75168 0.64520 2.14564 0.04621 -2.06026 1.50799 -1.65993 2.81657 -0.35134 -0.81859 2.29668 0.43828 2.57161 -1.61461 2.52943 -1.62043 0.47654 -1.61218 0.52114 2.61811 -0.50700 -2.64162 1.53945 1.56911 -0.56551 -2.66762 -2.55008 1.59849 -0.50363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003907 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.710433e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 9 3 5 7 5 13 9 10 18 6 9 8 11 12 8 14 15 16 17 19 20 21 1.2681 1.5958 1.5147 1.5199 1.5071 1.0459 1.3834 1.468 1.0209 1.5353 1.5224 1.5598 1.1008 1.1036 1.5512 1.1036 1.1028 1.1038 1.1044 1.1056 1.1017 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 5 2 5 9 9 10 2 2 3 3 6 5 5 5 8 8 11 2 2 2 8 8 14 6 6 6 7 7 16 1 1 4 4 4 4 19 19 20 2 2 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 7 13 13 10 18 18 6 9 6 9 9 8 11 12 11 12 12 8 14 15 14 15 15 7 16 17 16 17 17 4 5 5 19 20 21 20 21 21 107.5925 105.676 101.7888 110.7718 122.19 119.0047 118.7279 110.398 116.1531 112.7625 124.713 116.9761 104.1438 110.958 109.1321 111.6687 111.3714 109.4563 106.9643 108.5934 106.6709 112.1575 112.9699 109.2282 104.7352 112.4334 109.2895 112.3127 109.8274 108.1878 123.3061 120.5258 116.1496 111.2694 107.3823 111.1494 108.8536 109.0762 109.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 5 5 5 13 13 10 10 18 18 9 9 9 18 18 18 2 2 2 3 3 3 9 9 9 2 2 3 3 6 6 5 5 5 11 11 11 12 12 12 2 2 2 14 14 14 15 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 3 5 5 7 7 7 7 7 7 5 5 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 6 9 8 14 15 8 14 15 6 9 1 5 1 5 19 20 21 19 20 21 8 11 12 8 11 12 8 11 12 1 4 1 4 1 4 7 16 17 7 16 17 7 16 17 6 16 17 6 16 17 6 16 154.9286 -4.859 -141.0594 81.6434 -39.5982 -157.2084 20.9953 -100.2463 142.1434 -166.2983 -13.5345 -2.5337 179.0228 174.2246 -4.2189 117.1759 -1.8512 -121.0457 -59.5911 -178.6181 62.1874 -12.8783 -133.1618 106.147 -82.0445 157.6719 36.9807 122.9248 2.6412 -118.05 86.4926 -95.0174 161.4708 -20.0392 -46.7934 131.6965 25.0984 147.3267 -92.5231 144.9025 -92.8691 27.281 -92.3894 29.8389 149.989 -29.0349 -151.3419 88.2186 89.9227 -32.3844 -152.8238 -146.1031 91.5899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.08370000000002 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860877 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0.30668 0.00754 0.17205 0.08366 -0.17951 0.14230 0.20109 -0.00336 -0.18171 0.28206 0.22916 -0.36456 0.28344 -0.40978 -0.25193 -0.60285 0.07537 0.05067 -0.68509 0.33501 -0.12348 0.42864 -0.87207 -0.36865 0.56049 0.49298 0.53668 -0.02446 -0.34048 -0.33039 -0.82711 -0.83366 0.88588 1.53932 -0.96423 -0.67163 -0.40964 0.07412 -0.08425 0.07385 0.03298 -0.08593 0.11459 0.06984 -0.00373 0.07991 -0.14576 0.01440 -0.01322 0.00257 0.04833 -0.01588 0.00747 0.01675 0.00000 -0.00010 0.00000 -0.00003 0.00003 -0.00020 -0.00048 -0.00003 -0.00006 -0.00003 0.00170 0.00525 0.02992 0.00421 -0.03898 0.08730 -0.03861 0.07186 -0.00710 0.01786 -0.01912 0.04846 -0.06587 -0.15795 -0.01941 -0.13221 -0.05402 0.03628 0.07113 -0.07939 0.07758 -0.00910 -0.02597 -0.02073 -0.00529 0.11991 -0.00429 0.01600 -0.05563 0.00274 0.01425 -0.00614 -0.00290 0.00304 0.00762 0.01045 0.02481 0.04260 -0.04462 -0.06430 0.04011 0.11202 -0.03083 -0.01943 -0.00635 -0.01008 -0.01099 0.03669 -0.02560 -0.00770 0.01093 0.02612 0.00449 -0.04147 -0.01688 -0.06268 0.05144 -0.02342 0.02489 0.00870 0.06485 -0.04960 -0.02121 0.01444 0.01272 -0.00377 -0.00464 0.05531 0.05952 -0.00383 -0.02147 -0.10311 -0.03303 -0.09391 -0.00617 -0.01718 -0.15538 0.05142 0.11136 -0.00533 0.19988 -0.03598 -0.18237 -0.32646 0.11419 -0.13269 0.48722 0.33660 -0.18784 0.66667 0.10794 0.68857 -0.22255 -0.44198 0.59145 0.00040 0.27688 0.05916 0.09219 -0.00297 -0.00244 0.00591 0.00819 -0.01081 0.02113 -0.00293 0.00552 -0.00214 0.00617 -0.00055 0.00130 0.00077 0.00007 -0.00048 -0.00022 -0.00015 -0.00058 0.00052 0.00417 0.00000 0.00041 0.00000 0.00111 -0.00945 -0.00793 -0.00387 -0.00165 0.00718 -0.00343 0.01807 -0.00167 0.00326 -0.01126 0.03329 -0.04367 -0.09015 -0.01491 -0.08977 -0.03410 0.02019 0.06113 -0.05964 0.07188 -0.00512 -0.02571 -0.02315 -0.01567 0.12305 -0.01087 0.02036 -0.16962 0.08158 0.24446 0.01113 -0.31845 -0.62240 0.29071 -0.04978 0.19139 0.53518 -0.81761 -1.09118 0.44532 1.45988 -0.29706 -0.27132 -0.00579 -0.23866 -0.28059 -0.11877 -0.07674 0.03000 0.20708 0.22216 0.13490 -0.33115 0.02995 -0.50003 0.62664 -0.20404 0.09982 0.03447 0.51757 -0.26009 -0.32872 0.17161 0.20678 -0.09944 -0.03878 0.42959 0.14812 0.15600 -0.08701 -0.21827 -0.21189 0.18739 0.00849 0.19641 -0.24915 0.18506 -0.34986 0.54009 -0.87904 -0.22249 0.94171 1.03451 0.36147 0.24541 -0.48812 -0.20182 0.40903 -1.36100 -0.46929 -1.27581 0.22147 0.55672 -0.45555 -0.02090 0.04736 0.29693 0.13597 -0.00589 0.18307 -0.10713 -0.02138 0.08989 -0.16409 0.01328 -0.00290 -0.00790 0.02904 -0.00092 0.01717 -0.00674 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13247 0.85922 0.97435 0.83835 1.31810 1.02262 1.05935 0.43926 0.36061 0.20074 1.15990 0.83001 0.89361 0.87475 0.91323 0.99081 0.98672 0.05057 0.19340 0.18416 1.15974 0.83026 0.88336 0.88319 1.03685 0.91640 0.99862 0.22886 0.11567 0.27727 1.15914 0.83121 0.82588 0.68089 0.96323 1.18103 0.97816 0.08286 0.50533 0.15754 1.17421 0.81382 0.76513 0.44163 0.92353 0.83613 0.86516 0.06640 -0.05255 0.05328 1.17420 0.81417 0.72799 0.61286 0.87436 0.90090 0.93360 0.10736 0.15001 0.20590 1.17429 0.81415 0.74063 0.60258 0.81738 0.87809 0.96421 0.10668 0.10511 0.24677 1.17427 0.81421 0.73208 0.59552 0.88225 0.87817 0.92111 0.12282 0.10323 0.22414 1.17442 0.81393 0.78941 0.21414 0.91028 0.75570 0.87060 0.10649 0.17477 0.06526 1.17419 0.81443 0.73471 0.68308 0.77929 0.95716 0.97982 0.07110 0.19355 0.22179 0.51544 0.23340 0.51428 0.25370 0.51392 0.20496 0.51394 0.25997 0.51873 0.24067 0.51798 0.25613 0.51728 0.23847 0.49773 0.18438 0.51663 0.25939 0.50750 0.21882 0.51679 0.25226 0.8781 1.2780 3.8582 4.1582 -48.5029 -59.0403 -65.6117 -3.6198 6.6530 0.3292 9.2154 -1.3220 -7.8934 -3.6198 6.6530 0.3292 11.7398 -5.3093 5.6558 3.3978 0.1354 5.1406 -0.3005 3.5311 -1.4712 -1.4411 -1306.6359 -286.5465 -259.6389 15.2941 5.7493 -1.3071 -6.7552 14.8007 5.0096 -287.2542 -272.7108 -97.5226 3.2534 0.0444 -4.1470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300452 0.000000 3.800501 1.595815 0.000000 2.334194 3.394797 3.021339 0.000000 2.426365 1.514742 1.507108 2.467358 0.000000 3.035747 2.504574 2.533621 3.698031 1.535345 0.000000 4.203639 1.519877 2.514520 4.738539 2.418384 2.463731 0.000000 3.843312 2.468184 3.144090 4.841462 2.441453 1.559812 1.551170 0.000000 1.268138 2.577822 2.683735 1.383360 1.522434 2.606862 3.723073 3.627182 0.000000 2.868046 4.713474 4.474370 1.468047 3.853763 4.979661 6.078301 6.120005 2.496521 0.000000 2.673572 3.332615 3.455775 3.793754 2.185904 1.100825 3.373704 2.216497 2.640812 4.854603 0.000000 3.932489 3.131572 2.618137 4.126214 2.164688 1.103596 2.998065 2.214846 3.309736 5.453362 1.799737 0.000000 3.972263 2.079083 1.045920 2.669950 2.117403 3.429608 3.313954 4.087814 2.770903 4.013995 4.225962 3.561914 0.000000 5.105940 2.144206 2.549072 5.278325 2.994482 2.984178 1.103607 2.217062 4.441755 6.693141 4.022324 3.137405 3.371915 0.000000 4.642968 2.118483 3.430624 5.408061 3.273917 3.392005 1.102835 2.226557 4.356430 6.643376 4.152220 4.043267 4.065038 1.798847 0.000000 4.854808 3.404032 3.845750 5.790247 3.371421 2.228335 2.219153 1.103811 4.626246 7.097480 2.809313 2.440845 4.858806 2.453552 2.809684 0.000000 3.625080 2.951636 3.942631 5.113449 2.954481 2.188810 2.188152 1.104414 3.773927 6.230925 2.381534 3.067931 4.776551 3.081956 2.411196 1.788617 0.000000 3.229989 3.430444 2.623209 1.020930 2.594267 3.859707 4.773374 5.027212 2.079805 2.153656 4.166898 4.052176 2.100276 5.106752 5.537588 5.889189 5.495597 0.000000 3.591214 5.522601 5.044604 2.134251 4.477784 5.435882 6.828083 6.736982 3.213312 1.105588 5.225699 5.748611 4.618279 7.371971 7.493513 7.636913 6.909085 2.549107 0.000000 2.379902 4.895496 4.961536 2.082134 4.048162 5.020174 6.159524 6.057825 2.537195 1.101708 4.713282 5.655956 4.648583 6.918123 6.620415 7.064685 5.974396 3.003894 1.795356 0.000000 3.652433 5.061306 4.869051 2.132430 4.480153 5.773182 6.523280 6.790545 3.233733 1.105150 5.771334 6.257987 4.207930 7.100515 6.995764 7.802818 6.910308 2.561362 1.800650 1.797173 0.000000 2.8715299 0.8674521 0.7696730 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3276 LenP2D= 11733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.11D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -473.790202394527 -473.702202700386 0.087999694141 -473.929196789169 -0.226994088783 -473.928941533508 0.000255255662 -473.965870877745 -0.036929344238 -474.006477909097 -0.040607031352 -474.006915062122 -0.000437153024 -474.006995063102 -0.000080000980 -474.007002356363 -0.000007293261 -474.007003260694 -0.000000904332 -474.007018328308 -0.000015067613 -474.007018514755 -0.000000186448 -474.007018471858 0.000000042898 -474.007018522678 -0.000000050820 -474.007018523852 -0.000000001175 -474.007018523948 -0.000000000096 -474.007018523965 -0.000000000017 -474.007018523964 0.000000000001 -474.007018524 18 4.728661735304e+02 -2.229506154786e+03 7.211825609709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210283. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45474694e-01 5.02802685e-01 1.51794066e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019972258 0.006675998 -0.049644514 -0.027896197 -0.005939260 -0.063023702 0.000476250 -0.031388147 0.083279086 -0.005211973 0.003040620 -0.006248628 0.012627952 0.009813638 -0.007322380 0.002603941 0.013732250 0.016111985 -0.027352284 0.001512221 -0.007969381 -0.013629389 0.007816763 -0.004282519 0.007853896 0.008045682 0.029852942 0.004518313 -0.001522064 0.006680992 0.005088647 0.002840773 -0.000513335 -0.000084896 0.000353393 0.006323031 0.011553633 -0.011594871 -0.000230631 0.003276557 -0.004362129 0.005082325 -0.000363577 -0.003756397 -0.005586250 -0.005768653 0.002583319 0.002161962 -0.000532085 0.002660910 -0.004198907 -0.004065555 -0.000201634 0.004062221 0.008945544 0.005166051 0.001877816 -0.002546093 0.000838825 -0.004957046 0.010533710 -0.006315941 -0.001455068 0.083279086 0.017574914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -474.036260687951 -474.036283106029 -0.000022418077 -474.036281513009 0.000001593020 -474.036283390439 -0.000001877430 -474.036283422768 -0.000000032330 -474.036283426780 -0.000000004012 -474.036283427413 -0.000000000633 -474.036283427436 -0.000000000022 -474.036283427452 -0.000000000017 -474.036283427 9 4.718426678733e+02 -2.198919829937e+03 7.066037076985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207910. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -18.737440 -14.040355 -14.031422 -14.028355 -10.007886 -9.972057 -9.933786 -9.919847 -9.903061 -9.901104 -0.956172 -0.932949 -0.851432 -0.742661 -0.691190 -0.658728 -0.629532 -0.559858 -0.534652 -0.528730 -0.481184 -0.439348 -0.422224 -0.410061 -0.403995 -0.378734 -0.373017 -0.365820 -0.345973 -0.333885 -0.315997 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1.666692 1.420270 1.433326 1.454474 1.333089 1.262627 1.114780 1.223698 1.282832 1.307944 1.448237 1.854509 1.523019 1.521286 1.367440 1.417312 1.451959 1.795027 1.977932 1.920376 2.274212 2.176123 2.189403 1.591735 1.791659 1.308505 1.350837 1.388332 1.194072 1.321585 1.306370 1.071181 1.316754 1.713177 1.354704 0.981888 1.376100 1.589276 1.372775 1.389125 1.309370 1.524602 1.789786 1.557906 1.517265 1.730658 1.529516 1.892045 1.758529 1.751650 1.832394 2.263385 2.055180 1.862396 2.368010 1.802417 2.572380 1.713049 1.941450 2.202783 2.453720 2.883948 1.955041 1.952250 2.135445 2.110321 2.102625 2.093954 2.104291 2.367705 2.498258 2.560541 2.679487 2.746058 2.908128 2.966821 2.981955 2.883692 2.627092 2.995765 3.014105 2.576285 2.545926 2.550584 2.741491 2.663485 2.713388 2.833148 2.859923 2.807970 3.633791 3.244343 3.807109 3.920488 5.128809 57.417206 57.398948 57.404176 57.404732 57.388824 57.373381 80.070942 80.067948 80.073737 105.845122 4.718426678733D+02 PT1336.600S 2017-05-24T21:24:56.000+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 O N N N C C C C C C H H H H H H H H H H H -0.205072 -0.077155 -0.330226 -0.365254 0.113263 -0.501341 -0.449888 -0.447806 0.124986 -0.609115 0.251160 0.232015 0.281118 0.226082 0.240596 0.225893 0.244249 0.317893 0.223977 0.273682 0.230944 0.00000 -9.97206 -9.93379 -9.91985 -9.90306 -9.90110 -0.95617 -0.93295 -0.85143 -0.74266 -0.69119 -0.65873 -0.62953 -0.55986 -0.53465 -0.52873 -0.48118 -0.43935 -0.42222 -0.41006 -0.40399 -0.37873 -0.37302 -0.36582 -0.34597 -0.33389 -0.31600 -0.31100 -0.30378 -0.28190 -0.24810 -0.22494 -0.20716 -0.20440 -0.03805 -0.00270 0.02900 0.06259 0.08790 0.09588 0.09971 0.11117 0.11625 0.12395 0.13893 0.14019 0.14650 0.15277 0.16953 0.18251 0.19486 0.21375 0.22463 0.22740 0.23458 0.25957 0.26084 0.27029 0.27531 0.28575 0.29739 0.33159 0.34739 0.35033 0.37362 0.38565 0.39135 0.40161 0.40961 0.42765 0.43500 0.45132 0.49072 0.50220 0.50796 0.52011 0.52883 0.58533 0.59746 0.61206 0.65590 0.70450 0.77248 0.78048 0.80424 0.83681 0.84560 0.86827 0.90669 0.92051 0.93874 0.97294 0.98896 0.99795 1.02821 1.06236 1.07472 1.11495 1.11963 1.13808 1.20204 1.21706 1.25380 1.34298 1.35944 1.45302 1.49904 1.68820 22.40191 22.53255 22.53803 22.60315 22.62816 22.66483 31.43447 31.47454 31.51490 41.55253 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 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 -18.73744 -14.04035 -14.03142 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13253 0.85919 0.97417 0.85679 1.30074 1.03780 1.03640 0.45187 0.32746 0.27868 1.16025 0.82977 0.91131 0.91474 0.92906 1.01282 0.82260 0.09720 0.25245 0.19408 1.16014 0.82993 0.90510 0.93556 1.02948 0.91921 0.86983 0.27102 0.13297 0.26798 1.15917 0.83121 0.82637 0.69491 0.95827 1.11094 1.03760 0.09377 0.38706 0.26350 1.17445 0.81383 0.75846 0.50613 0.90480 0.82702 0.80400 0.11395 -0.06159 0.05636 1.17428 0.81419 0.72689 0.64269 0.85368 0.89153 0.92553 0.12021 0.14955 0.18858 1.17438 0.81417 0.74208 0.62209 0.78398 0.87625 0.96149 0.10058 0.11933 0.23250 1.17433 0.81425 0.73043 0.61579 0.88529 0.85563 0.91153 0.14818 0.09608 0.20800 1.17453 0.81397 0.78880 0.25539 0.88910 0.78198 0.81320 0.08139 0.11077 0.09909 1.17423 0.81445 0.73220 0.69667 0.77610 0.95978 0.95716 0.07796 0.20598 0.20758 0.51111 0.22658 0.51066 0.25788 0.50621 0.24342 0.51115 0.25347 0.51397 0.24323 0.51345 0.26573 0.51373 0.24317 0.49687 0.20122 0.51065 0.26195 0.50266 0.21895 0.51063 0.25817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C H H H H H H H H H H H -0.255614 -0.124281 -0.321220 -0.362806 0.102605 -0.487134 -0.426839 -0.439514 0.191776 -0.602109 0.262313 0.231459 0.250374 0.235378 0.242794 0.220822 0.243098 0.301912 0.227399 0.278393 0.231194 0.00000 3.68133656e-01 -2.87271483e-01 1.01793869e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9357 -0.7302 2.5873 2.8466 -47.1117 -61.9727 -63.5232 -6.3056 6.9297 1.2028 10.4242 -4.4368 -5.9873 -6.3056 6.9297 1.2028 17.8752 -21.8935 -23.0840 -0.8407 -11.1890 -3.7768 2.4762 -8.6688 0.2850 -2.0990 -1341.2284 -348.6213 -248.5554 2.2497 6.1623 -5.4389 25.9054 15.6680 38.8645 -306.8181 -283.5691 -100.0460 17.3051 6.3663 -10.8263 0 -474.0362834 7.23E-9 2.377E-5 7.750118,-3.2986734,-4.4514446,-4.688063,5.1520544,0.8942892 C01 [X(C6H11N3O1)] 0.3681337 -0.2872715 1.0179387 @ -0.000002601 -0.000003823 0.000011273 0.000052902 -0.000052804 -0.000007212 -0.000022069 -0.000016487 0.000011913 0.000006075 -0.000047006 -0.000011768 0.000058435 0.000046436 -0.000026961 -0.000006131 -0.000005546 -0.000009218 -0.000081648 0.000084613 0.000012507 0.000019390 -0.000028574 0.000011458 -0.000045945 0.000006345 0.000009415 -0.000006191 -0.000000514 -0.000003563 -0.000000566 0.000003696 0.000014051 0.000004991 -0.000006481 0.000007985 0.000007916 0.000005488 -0.000022228 0.000008893 -0.000001403 -0.000007296 0.000003815 0.000012818 -0.000002161 0.000006750 0.000015778 0.000009952 0.000001240 0.000014556 0.000009966 -0.000004138 0.000000205 0.000004777 0.000002100 -0.000015790 -0.000004961 0.000004610 -0.000004366 0.000000011 -0.000007829 -0.000007145 -0.000007940 130.08370000000002 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000055899 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30311.inp" -scrdir="/scratch/" chk=000055899-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000168 0.000052 0.051651 0.013930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.135748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.4371702605 122 284 122 38 38 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 21 21 21 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 0 130.08370000000002 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300452 0.000000 3.800501 1.595815 0.000000 2.334195 3.394797 3.021339 0.000000 2.426365 1.514743 1.507109 2.467358 0.000000 3.035747 2.504574 2.533621 3.698032 1.535345 0.000000 4.203638 1.519877 2.514520 4.738539 2.418384 2.463731 0.000000 3.843311 2.468184 3.144091 4.841462 2.441452 1.559812 1.551170 0.000000 1.268138 2.577823 2.683735 1.383360 1.522434 2.606862 3.723073 3.627182 0.000000 2.868046 4.713474 4.474369 1.468047 3.853763 4.979661 6.078301 6.120005 2.496521 0.000000 2.673572 3.332615 3.455775 3.793754 2.185903 1.100825 3.373703 2.216497 2.640811 4.854602 0.000000 3.932489 3.131573 2.618138 4.126214 2.164688 1.103596 2.998065 2.214845 3.309735 5.453362 1.799736 0.000000 3.972263 2.079083 1.045919 2.669951 2.117403 3.429608 3.313954 4.087814 2.770903 4.013995 4.225961 3.561914 0.000000 5.105941 2.144206 2.549072 5.278325 2.994482 2.984177 1.103608 2.217063 4.441755 6.693141 4.022324 3.137405 3.371914 0.000000 4.642969 2.118483 3.430624 5.408062 3.273917 3.392004 1.102835 2.226557 4.356430 6.643376 4.152220 4.043267 4.065038 1.798848 0.000000 4.854808 3.404033 3.845751 5.790248 3.371421 2.228335 2.219153 1.103811 4.626246 7.097480 2.809314 2.440845 4.858806 2.453553 2.809684 0.000000 3.625080 2.951636 3.942631 5.113449 2.954480 2.188810 2.188151 1.104414 3.773927 6.230924 2.381534 3.067931 4.776550 3.081956 2.411195 1.788617 0.000000 3.229989 3.430445 2.623209 1.020930 2.594268 3.859707 4.773374 5.027212 2.079805 2.153655 4.166898 4.052176 2.100277 5.106752 5.537589 5.889189 5.495597 0.000000 3.591214 5.522601 5.044603 2.134250 4.477784 5.435882 6.828083 6.736981 3.213312 1.105588 5.225699 5.748610 4.618279 7.371970 7.493513 7.636913 6.909084 2.549106 0.000000 2.379902 4.895496 4.961536 2.082134 4.048162 5.020174 6.159523 6.057824 2.537195 1.101708 4.713282 5.655956 4.648583 6.918123 6.620415 7.064685 5.974395 3.003894 1.795356 0.000000 3.652433 5.061306 4.869050 2.132430 4.480153 5.773182 6.523279 6.790545 3.233733 1.105150 5.771333 6.257986 4.207930 7.100515 6.995764 7.802819 6.910307 2.561361 1.800650 1.797173 0.000000 C6H11N3O 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 0 130.08370000000002 AuxInfo=1/0/N:10,8,6,7,9,5,4,3,2,1/CRV:5.3,10.1/rA:21O1NNNCCCCC3CHHHHHHHHHHH/rB:;s2;;s2s3;s5;s2;s6s7;s1s4s5;s4;s6;s6;s3;s7;s7;s8;s8;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8715297 0.8674521 0.7696730 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= 3403 NPrTT= 17263 LenC2= 3276 LenP2D= 11733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.11D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -473.822734266824 -473.654641625578 0.168092641246 -473.950156994922 -0.295515369344 -474.000599436715 -0.050442441793 -474.023022702789 -0.022423266074 -474.035334081614 -0.012311378825 -474.036079984055 -0.000745902442 -474.036150689275 -0.000070705220 -474.036155128068 -0.000004438793 -474.036272332839 -0.000117204771 -474.036271933731 0.000000399108 -474.036272539576 -0.000000605845 -474.036272563372 -0.000000023796 -474.036272573381 -0.000000010010 -474.036272573602 -0.000000000221 -474.036272573630 -0.000000000028 -474.036272573626 0.000000000005 -474.036272574 17 4.718427240431e+02 -2.198920074323e+03 7.066039074460e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29208114. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29205624. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 1.16D+02 5.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 6.36D+01 2.04D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 1.51D-01 5.34D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 7.93D-05 9.80D-04. 35 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 3.86D-09 7.21D-06. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 3.75D-13 9.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.827 -5.234 82.631 -4.789 3.035 67.711 150.321 -11.485 165.018 -13.732 22.128 126.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.800S 2017-05-24T21:27:21.000+02:00 -18.73742 -14.04035 -14.03142 -14.02836 -10.00788 -9.97206 -9.93378 -9.91985 -9.90306 -9.90111 -0.95616 -0.93294 -0.85143 -0.74266 -0.69119 -0.65873 -0.62953 -0.55985 -0.53465 -0.52873 -0.48119 -0.43935 -0.42222 -0.41006 -0.40400 -0.37873 -0.37302 -0.36582 -0.34597 -0.33388 -0.31600 -0.31100 -0.30378 -0.28190 -0.24810 -0.22494 -0.20716 -0.20438 -0.03805 -0.00270 0.02900 0.06259 0.08790 0.09588 0.09971 0.11117 0.11625 0.12394 0.13895 0.14019 0.14650 0.15276 0.16959 0.18251 0.19486 0.21375 0.22466 0.22740 0.23460 0.25956 0.26084 0.27029 0.27530 0.28575 0.29738 0.33155 0.34737 0.35033 0.37361 0.38563 0.39132 0.40160 0.40955 0.42764 0.43492 0.45137 0.49072 0.50220 0.50796 0.52011 0.52883 0.58534 0.59746 0.61207 0.65590 0.70449 0.77247 0.78048 0.80424 0.83686 0.84559 0.86827 0.90669 0.92050 0.93875 0.97294 0.98895 0.99794 1.02821 1.06238 1.07471 1.11494 1.11962 1.13808 1.20203 1.21708 1.25380 1.34298 1.35945 1.45300 1.49903 1.68819 22.40191 22.53255 22.53803 22.60315 22.62816 22.66483 31.43448 31.47454 31.51490 41.55256 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 O N N N C C C C C C H H H H H H H H H H H -0.255644 -0.124226 -0.321185 -0.362863 0.102459 -0.487194 -0.426876 -0.439586 0.191936 -0.602056 0.262323 0.231475 0.250383 0.235381 0.242792 0.220854 0.243150 0.301922 0.227396 0.278372 0.231185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.255644 -0.124226 -0.070802 -0.060941 0.102459 0.006605 0.051297 0.024419 0.191936 0.134897 0.00000 -3.80683178e-01 7.17315815e-01 7.71187444e-01 1.06826996e+02 -5.23434373e+00 8.26311632e+01 -4.78920878e+00 3.03457765e+00 6.77107379e+01 -0.0005 -0.0004 0.0005 2.0290 5.8650 7.2985 24.4449 81.9285 90.5154 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 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