Gaussian 09 GINC-KIMIK2026 CBGUSER 000144217 EM64L-G09RevD.01 19-Jul-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 114.081 0 1 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14509.inp" -scrdir="/scratch/" chk=000144217.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 6 3 4 7 8 9 5 10 11 6 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4652 1.4304 1.4576 1.4627 1.5312 1.5305 1.5313 1.5044 1.0952 1.0912 1.5064 1.0934 1.0971 1.0951 1.0938 1.095 1.0991 1.0933 1.0966 1.096 1.0965 1.0956 1.0968 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 7 7 8 2 2 2 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 3 4 4 7 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.7618 105.4123 105.2246 111.5177 108.8095 108.5033 108.8032 110.2948 110.0755 110.3083 102.0459 111.1509 117.4216 110.4742 107.9129 107.6283 101.6128 113.8617 110.2745 112.7904 110.0718 108.125 106.3031 108.0055 109.7879 111.4917 112.3122 108.8269 114.4697 108.6663 114.9499 104.9405 108.563 104.2885 111.3489 112.5146 110.8003 107.7691 107.2174 106.931 113.1955 110.4382 111.4288 106.4596 107.9501 107.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 2 2 2 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 2 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 4 5 14 15 7 8 9 7 8 9 5 10 11 5 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 137.3913 19.4 6.713 -113.0514 128.4223 -53.6701 66.3553 -173.6068 60.0017 -179.9729 -59.935 -37.278 -155.0565 80.4336 -151.0667 91.1547 -33.3552 54.6252 171.5438 -72.0653 -64.2836 52.6351 169.026 173.7695 -69.3119 47.0791 57.076 -64.0366 176.3142 176.1712 55.0587 -64.5905 -62.0195 176.8679 57.2187 66.8319 -173.9161 -55.0635 -52.3162 66.9357 -174.2116 -174.2552 -55.0032 63.8494 40.3647 161.9199 -76.3421 158.6266 -79.8182 41.9198 -83.9593 37.5959 159.3339 -29.1996 88.2706 -149.2854 -151.4962 -34.026 88.418 87.6547 -154.8751 -32.4311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3513 LenP2D= 12723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00319 0.00356 0.00361 0.00968 0.01056 0.03098 0.04222 0.04504 0.04947 0.05199 0.05459 0.05484 0.05570 0.05621 0.05690 0.05706 0.05740 0.06002 0.06183 0.06727 0.06895 0.07181 0.08269 0.08661 0.09561 0.11112 0.11576 0.14566 0.15207 0.15685 0.15751 0.15896 0.15972 0.16000 0.16014 0.16025 0.16035 0.16402 0.17327 0.17669 0.21718 0.24671 0.29040 0.29640 0.30029 0.30966 0.31972 0.33436 0.33963 0.34049 0.34055 0.34064 0.34101 0.34123 0.34153 0.34223 0.34260 0.34353 0.34394 0.34474 0.34657 0.35257 0.35780 0.39466 0.41149 RFO step: Lambda=-2.02853323D-07. 1 2 3 0.00114442 0.00000101 0.00000000 0.00000823 0.00000817 0.00000817 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D61 D62 2.91697 2.78550 2.85859 2.83588 2.93667 2.92514 2.92884 2.93227 2.08400 2.09876 2.95088 2.08447 2.08414 2.08476 2.09196 2.08445 2.08813 2.08931 2.08662 2.08331 2.08886 2.08870 2.08760 2.08729 1.76730 1.85530 1.74571 2.04876 1.98994 1.85942 1.84491 1.92116 1.93179 1.91335 1.79383 1.89845 1.96762 1.96085 1.92912 1.91215 1.80066 1.93460 1.93964 1.96731 1.92859 1.89274 1.85243 1.84845 1.91749 1.98568 1.93468 1.92122 1.92354 1.91351 1.95645 1.89592 1.89604 1.87688 1.92018 1.92852 1.92511 1.88673 1.90106 1.90155 1.95259 1.91043 1.92824 1.88049 1.89766 1.89290 3.02539 0.88612 -0.60583 -2.72206 1.48681 -0.97046 1.15219 -3.09627 0.96398 3.08663 -1.16183 -0.80981 -2.89143 1.26730 -2.80586 1.39571 -0.72875 0.93866 3.02471 -1.17543 -1.14948 0.93657 3.01961 3.01579 -1.18135 0.90170 0.94830 -1.13369 3.04591 3.11409 1.03210 -1.07149 -1.04021 -3.12220 1.05739 1.20218 -2.99792 -0.91463 -0.96064 1.12244 -3.07746 -3.08316 -1.00008 1.08321 0.44093 2.55100 -1.62603 2.47854 -1.69458 0.41158 -1.66287 0.44720 2.55336 0.11332 2.13884 -1.96808 -1.97434 0.05119 2.22745 2.18796 -2.06970 0.10656 0.00008 -0.00008 0.00002 0.00001 0.00005 -0.00002 0.00003 0.00011 0.00003 -0.00006 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00034 -0.00014 -0.00011 -0.00018 0.00007 0.00002 0.00012 0.00031 0.00010 0.00004 -0.00012 0.00002 0.00006 0.00006 0.00009 -0.00002 0.00014 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00012 -0.00017 0.00020 0.00008 0.00006 0.00003 -0.00006 -0.00017 0.00007 0.00009 -0.00011 0.00023 -0.00005 0.00011 -0.00024 0.00002 0.00015 -0.00002 -0.00015 0.00018 -0.00016 -0.00021 -0.00024 0.00045 0.00004 0.00006 -0.00008 0.00017 -0.00009 0.00005 0.00000 -0.00005 -0.00008 0.00004 0.00002 0.00004 -0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00006 0.00000 -0.00002 -0.00006 0.00043 0.00033 -0.00080 -0.00061 -0.00062 -0.00002 0.00000 0.00012 -0.00021 -0.00019 -0.00007 0.00040 0.00046 0.00069 0.00057 0.00063 0.00086 0.00059 0.00064 0.00051 0.00051 0.00055 0.00042 0.00057 0.00061 0.00048 0.00051 0.00050 0.00051 0.00061 0.00060 0.00061 0.00041 0.00040 0.00041 0.00020 0.00021 0.00018 0.00018 0.00020 0.00016 0.00031 0.00033 0.00030 -0.00071 -0.00080 -0.00093 -0.00081 -0.00090 -0.00102 -0.00108 -0.00117 -0.00130 0.00100 0.00059 0.00056 0.00088 0.00048 0.00044 0.00107 0.00066 0.00063 0.00010 -0.00028 -0.00008 0.00000 0.00009 -0.00015 0.00004 0.00018 -0.00001 -0.00016 0.00015 -0.00004 -0.00010 -0.00007 -0.00005 -0.00009 -0.00012 -0.00006 0.00001 -0.00004 -0.00011 -0.00005 -0.00004 -0.00003 -0.00006 0.00031 0.00039 -0.00004 0.00004 -0.00026 0.00003 0.00009 0.00004 0.00005 -0.00025 0.00024 -0.00002 -0.00012 0.00007 0.00006 0.00029 -0.00014 -0.00035 0.00026 0.00001 -0.00008 -0.00010 -0.00019 0.00014 0.00006 0.00032 -0.00025 0.00012 -0.00006 0.00000 0.00002 0.00000 -0.00009 0.00025 -0.00002 -0.00019 0.00005 -0.00010 0.00001 -0.00002 0.00008 -0.00005 0.00002 0.00001 -0.00004 0.00030 0.00004 -0.00028 -0.00021 0.00012 0.00055 0.00051 0.00046 0.00123 0.00118 0.00114 0.00057 0.00072 0.00049 -0.00005 0.00010 -0.00012 0.00156 0.00162 0.00146 0.00180 0.00186 0.00170 0.00165 0.00171 0.00156 0.00144 0.00123 0.00135 0.00138 0.00117 0.00129 0.00152 0.00131 0.00143 0.00098 0.00105 0.00102 0.00089 0.00096 0.00093 0.00072 0.00080 0.00076 -0.00077 -0.00036 -0.00079 -0.00069 -0.00028 -0.00071 -0.00065 -0.00023 -0.00066 0.00066 0.00040 0.00038 0.00052 0.00026 0.00023 0.00043 0.00017 0.00014 0.00044 -0.00042 -0.00019 -0.00018 0.00016 -0.00013 0.00016 0.00049 0.00010 -0.00012 0.00003 -0.00002 -0.00004 -0.00001 0.00004 -0.00011 0.00002 -0.00004 0.00003 -0.00001 -0.00008 -0.00004 -0.00003 0.00000 -0.00006 0.00018 0.00024 0.00015 0.00012 -0.00020 0.00006 0.00003 -0.00013 0.00012 -0.00012 0.00012 0.00020 -0.00018 0.00018 -0.00018 0.00035 0.00000 -0.00038 0.00010 0.00018 -0.00024 -0.00027 -0.00044 0.00058 0.00009 0.00037 -0.00032 0.00029 -0.00015 0.00005 0.00002 -0.00005 -0.00017 0.00029 0.00000 -0.00015 0.00003 -0.00015 -0.00003 -0.00001 0.00009 0.00001 0.00003 -0.00001 -0.00011 0.00073 0.00038 -0.00109 -0.00083 -0.00050 0.00053 0.00050 0.00058 0.00102 0.00099 0.00107 0.00095 0.00117 0.00118 0.00052 0.00073 0.00075 0.00215 0.00226 0.00197 0.00231 0.00241 0.00213 0.00222 0.00232 0.00204 0.00196 0.00173 0.00187 0.00200 0.00177 0.00190 0.00193 0.00170 0.00184 0.00118 0.00127 0.00120 0.00107 0.00116 0.00109 0.00104 0.00112 0.00106 -0.00148 -0.00116 -0.00172 -0.00150 -0.00117 -0.00173 -0.00173 -0.00141 -0.00197 0.00166 0.00100 0.00093 0.00140 0.00073 0.00067 0.00150 0.00084 0.00077 2.91741 2.78507 2.85840 2.83570 2.93682 2.92502 2.92900 2.93275 2.08410 2.09864 2.95091 2.08445 2.08410 2.08475 2.09200 2.08434 2.08815 2.08927 2.08664 2.08330 2.08878 2.08867 2.08756 2.08729 1.76724 1.85548 1.74595 2.04891 1.99006 1.85922 1.84497 1.92119 1.93166 1.91347 1.79370 1.89857 1.96782 1.96067 1.92930 1.91197 1.80102 1.93460 1.93926 1.96741 1.92878 1.89250 1.85216 1.84800 1.91807 1.98576 1.93505 1.92089 1.92383 1.91336 1.95650 1.89594 1.89600 1.87670 1.92047 1.92852 1.92496 1.88676 1.90091 1.90152 1.95258 1.91052 1.92825 1.88052 1.89765 1.89279 3.02612 0.88650 -0.60692 -2.72289 1.48631 -0.96993 1.15269 -3.09570 0.96500 3.08762 -1.16076 -0.80886 -2.89026 1.26848 -2.80534 1.39644 -0.72801 0.94081 3.02697 -1.17346 -1.14718 0.93898 3.02174 3.01801 -1.17902 0.90374 0.95026 -1.13196 3.04777 3.11608 1.03387 -1.06959 -1.03828 -3.12050 1.05923 1.20336 -2.99665 -0.91343 -0.95957 1.12359 -3.07637 -3.08212 -0.99895 1.08427 0.43945 2.54983 -1.62775 2.47704 -1.69576 0.40985 -1.66460 0.44579 2.55139 0.11498 2.13984 -1.96715 -1.97294 0.05192 2.22811 2.18946 -2.06886 0.10733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000025 0.004081 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.034440e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 6 3 4 7 8 9 5 10 11 6 12 13 14 15 16 17 18 19 20 21 22 23 24 1.5436 1.474 1.5127 1.5007 1.554 1.5479 1.5499 1.5517 1.1028 1.1106 1.5615 1.1031 1.1029 1.1032 1.107 1.103 1.105 1.1056 1.1042 1.1024 1.1054 1.1053 1.1047 1.1045 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 2 2 2 7 7 8 2 2 2 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 3 4 4 7 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.2587 106.3008 100.0219 117.3854 114.0151 106.5368 105.7055 110.0744 110.6835 109.6269 102.7787 108.7733 112.7365 112.3483 110.5304 109.5584 103.1704 110.8442 111.133 112.7184 110.5002 108.4462 106.1367 105.9081 109.8642 113.7709 110.8492 110.0776 110.2107 109.636 112.0963 108.6284 108.6353 107.5371 110.018 110.496 110.3008 108.1018 108.9228 108.9506 111.8754 109.4597 110.48 107.7441 108.7281 108.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 2 2 2 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 2 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 4 5 14 15 7 8 9 7 8 9 5 10 11 5 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 173.3419 50.7709 -34.7117 -155.9624 85.1877 -55.6035 66.0154 -177.4035 55.232 176.851 -66.5679 -46.3987 -165.6666 72.6107 -160.7639 79.9683 -41.7544 53.7814 173.3032 -67.3471 -65.8605 53.6613 173.011 172.7921 -67.6862 51.6636 54.3335 -64.9557 174.5175 178.424 59.1347 -61.3921 -59.5998 -178.889 60.5842 68.88 -171.7682 -52.4045 -55.0409 64.3109 -176.3253 -176.6521 -57.3003 62.0634 25.2635 146.1613 -93.1645 142.0097 -97.0925 23.5817 -95.2754 25.6224 146.2966 6.4925 122.5468 -112.7629 -113.1214 2.9329 127.6232 125.3609 -118.5849 -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|-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 0 114.081 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465224 0.000000 2.325245 1.457628 0.000000 2.326344 1.462670 2.414144 0.000000 2.350519 2.306777 3.583000 1.504442 0.000000 1.430357 2.339122 3.447758 2.333458 1.506413 0.000000 2.673825 2.430778 1.531247 2.858251 3.866535 3.504270 0.000000 2.810529 2.425529 1.530521 3.749360 4.671290 4.207558 2.512564 0.000000 3.693883 2.430749 1.531327 2.857473 4.303365 4.619546 2.509871 2.512835 0.000000 3.269619 2.120138 2.943138 1.095228 2.148385 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-0.03555 0.06115 -0.02573 -0.01425 0.05222 -0.02855 0.00351 0.01047 0.01213 -0.02104 -0.03318 0.06092 0.00224 -0.02173 0.06488 -0.01428 0.00042 0.02341 -0.07422 -0.07990 -0.01790 0.03764 0.05971 -0.07828 0.00248 -0.07615 -0.00577 -0.01556 0.01134 -0.06436 0.08488 -0.01032 -0.00607 0.00117 0.08473 -0.11479 -0.10014 0.08585 0.11896 0.01159 0.34856 0.00717 0.27957 0.00403 -0.10843 -0.06494 -0.32034 0.19816 -0.76908 -0.28926 0.01859 -0.27907 -0.42456 -0.48310 0.17815 0.48535 0.00790 0.29455 0.42238 0.01882 0.48181 0.00223 0.05332 0.01160 -0.01542 -0.00906 0.00427 -0.00170 -0.00364 0.00171 -0.00021 0.00433 0.00001 -0.00003 -0.00006 -0.00005 -0.00058 -0.00033 0.00357 0.00140 -0.00045 -0.00262 -0.00558 0.00222 0.00519 0.01437 -0.00254 -0.01042 0.01082 0.01560 0.02632 -0.03571 -0.02439 -0.05074 -0.03622 -0.04466 -0.03181 0.03117 -0.06192 0.09357 -0.06938 0.00502 -0.03083 -0.08325 0.05462 0.03592 -0.04017 -0.05611 -0.03888 -0.51758 0.08965 0.14773 -0.32144 -0.24579 -0.17743 0.38996 -0.78874 0.25928 -0.41923 -0.91431 -0.32005 0.69856 -0.16285 -0.05005 0.86490 -0.39744 -0.20181 -0.52195 0.78357 -0.22183 0.10863 0.86333 0.07421 -0.11011 0.97536 -0.35209 0.24601 0.20512 -0.01859 -0.55298 -0.21925 0.37946 1.27811 -0.03901 0.23772 -0.08566 0.38032 0.15836 -0.14087 -0.60604 0.08034 -0.15916 0.80335 -0.17440 0.05356 -0.71715 0.18667 -0.37039 0.00333 -0.14599 -1.23105 0.11164 -0.60620 0.18981 0.74460 -0.35593 0.61930 -0.13410 1.53951 0.33421 0.18403 0.51674 0.61793 1.17153 -0.27304 -1.13495 -0.66608 0.00647 -0.05861 -0.24763 -0.81273 -0.08728 0.03632 -0.02651 0.07347 0.04920 -0.06335 0.10648 0.03262 -0.05643 -0.00202 -0.00103 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85919 0.95771 0.91349 1.00772 1.03272 1.34897 0.21868 0.32907 0.44498 1.15980 0.83021 0.87773 0.81259 0.90362 0.77332 1.21822 0.05221 0.01848 0.37439 1.17438 0.81397 0.74571 0.41099 0.80787 0.89456 0.86498 -0.04709 -0.03656 0.00452 1.17422 0.81414 0.73598 0.60112 0.85895 0.88418 0.93963 0.04406 0.13096 0.20588 1.17421 0.81418 0.72860 0.61270 0.89729 0.86758 0.94160 0.13366 0.08720 0.25016 1.17433 0.81422 0.75035 0.56726 0.76447 0.91194 0.95229 0.07650 0.11241 0.17744 1.17420 0.81426 0.72333 0.69203 0.92736 0.92841 0.87619 0.24411 0.24473 0.15472 1.17422 0.81422 0.72668 0.69397 0.90850 0.90119 0.91684 0.20032 0.18811 0.21825 1.17421 0.81424 0.72569 0.70313 0.91345 0.88197 0.93221 0.20593 0.15532 0.25031 0.51716 0.23304 0.52240 0.27760 0.51628 0.25482 0.51632 0.24715 0.52258 0.28312 0.52090 0.25475 0.51060 0.22501 0.51353 0.26792 0.51828 0.27803 0.51278 0.26041 0.51204 0.23997 0.51482 0.29143 0.51769 0.25328 0.51271 0.26654 0.51221 0.25212 0.8966 -1.7892 1.4251 2.4568 -50.8016 -57.3547 -58.5799 -0.5455 0.8157 0.6258 4.7771 -1.7759 -3.0012 -0.5455 0.8157 0.6258 19.1429 0.4651 -6.5530 5.2086 3.4110 -2.2711 4.9466 0.6162 -1.6582 0.0176 -961.6340 -396.9187 -255.9813 9.3738 -9.5734 1.0830 1.9014 3.9790 -0.1627 -231.4130 -204.2421 -106.4719 -0.7790 -0.1395 0.8105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543594 0.000000 2.445756 1.512701 0.000000 2.332588 1.500684 2.574621 0.000000 2.427053 2.385350 3.792401 1.551689 0.000000 1.474022 2.333211 3.668358 2.439324 1.561538 0.000000 2.912394 2.572285 1.554017 3.110133 4.317272 4.196824 0.000000 2.881873 2.453012 1.547920 3.861936 4.774882 4.203974 2.542114 0.000000 3.799089 2.441242 1.549877 3.049274 4.475704 4.767779 2.553136 2.531768 0.000000 3.314890 2.129190 2.985861 1.102808 2.219291 3.348235 3.703249 4.307222 2.880612 0.000000 2.694941 2.184911 2.773994 1.110614 2.202262 2.993406 2.711805 4.197237 3.310447 1.808228 0.000000 3.149325 3.300226 4.566092 2.200575 1.103053 2.232838 4.784570 5.654260 5.247214 2.819373 2.378451 0.000000 3.212893 2.927526 4.395798 2.204102 1.102880 2.204769 5.169537 5.283108 4.842968 2.405366 3.064348 1.789672 0.000000 2.069120 3.266255 4.438776 3.242204 2.245941 1.103210 4.660820 4.925941 5.660538 4.226885 3.508459 2.432788 2.967895 0.000000 2.123005 2.782184 4.147971 3.145538 2.212323 1.107017 4.952168 4.399660 5.153653 3.850877 3.912802 3.010379 2.344365 1.811371 0.000000 2.504243 2.792259 2.194552 3.349144 4.221820 3.805022 1.103044 2.835038 3.509262 4.185674 2.910951 4.597418 5.182953 4.042425 4.621338 0.000000 3.867755 3.507907 2.188623 4.154913 5.408216 5.229342 1.104992 2.727420 2.855563 4.629203 3.755199 5.886902 6.226853 5.675585 5.920889 1.793430 0.000000 3.414660 2.924615 2.220353 2.907706 4.211280 4.447979 1.105616 3.517938 2.765166 3.381472 2.204516 4.490109 5.080744 4.878977 5.319623 1.794014 1.783156 0.000000 3.239513 2.641540 2.187570 4.094964 4.869004 4.315420 3.504635 1.104190 2.767666 4.381446 4.677968 5.866880 5.155494 5.165569 4.248000 3.826974 3.758685 4.372565 0.000000 2.526636 2.737197 2.192364 4.140227 4.782673 3.891226 2.781730 1.102442 3.498084 4.807038 4.413372 5.598994 5.387226 4.424412 4.087884 2.626658 3.042716 3.830920 1.786354 0.000000 3.894677 3.427775 2.192075 4.730176 5.782053 5.269032 2.798487 1.105376 2.780588 5.087653 4.925999 6.615677 6.312612 5.941907 5.501794 3.228290 2.525680 3.784028 1.797977 1.796866 0.000000 4.161929 2.778262 2.213671 2.802512 4.327094 4.946175 2.785656 3.510291 1.105295 2.416826 2.876957 4.934042 4.700841 5.797244 5.463393 3.774575 3.200857 2.539050 3.803550 4.369602 3.786407 0.000000 4.613780 3.409485 2.182496 4.093349 5.536921 5.727130 2.823258 2.740961 1.104708 3.947221 4.206849 6.277211 5.942142 6.567495 6.112663 3.850048 2.680251 3.118241 3.076040 3.763913 2.528711 1.785025 0.000000 4.075552 2.618310 2.195464 3.305872 4.546540 4.853876 3.516135 2.795728 1.104545 2.942773 3.870927 5.443456 4.669928 5.859744 5.016172 4.356165 3.866259 3.782246 2.574872 3.800238 3.162566 1.796015 1.792465 0.000000 2.7311633 1.1779684 1.0414691 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= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3570 NPrTT= 17625 LenC2= 3502 LenP2D= 12554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.34D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.862907899001 -404.940317584580 -0.077409685579 -405.091390927491 -0.151073342911 -405.090432881066 0.000958046426 -405.093934724136 -0.003501843071 -405.094049944897 -0.000115220761 -405.094056554012 -0.000006609114 -405.093949347334 0.000107206678 -405.093949537936 -0.000000190603 -405.093949577219 -0.000000039283 -405.093949623292 -0.000000046073 -405.093949624360 -0.000000001068 -405.093949624425 -0.000000000065 -405.093949624429 -0.000000000004 -405.093949624437 -0.000000000008 -405.093949624 15 4.038366943959e+02 -1.986092983601e+03 6.561224648500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27430171. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52743630e-01 -7.03933241e-01 5.60671614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002572741 0.036879728 -0.007008879 -0.006367495 -0.028177330 -0.022700779 -0.014937982 0.007779020 0.011639383 0.015170122 -0.022233162 -0.007686264 0.021589291 -0.008844250 -0.009974752 0.019222572 0.010907325 0.009136615 -0.023851432 0.007929161 0.022617250 -0.007671211 0.005366383 -0.002407277 -0.005672333 -0.004582798 -0.003845911 -0.004070958 -0.002359581 -0.004128624 -0.007668711 0.000556604 0.011606299 0.002997011 -0.003470975 0.003981721 0.001485534 -0.001108500 -0.004379356 0.003629041 0.001192135 0.010397914 0.004134010 0.005531983 -0.003537867 0.005058429 0.002780088 -0.005021737 -0.006576553 0.000779798 0.002019392 0.004007034 -0.006809881 0.000862268 0.002058581 -0.002220228 -0.005300843 0.005319017 0.002050174 0.001175430 -0.005990389 -0.001103461 0.003225424 0.004062694 -0.003443223 0.003254519 -0.004654720 0.002765300 0.002183288 0.001301192 -0.000164312 -0.006107215 0.036879728 0.010113659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -405.114054855643 -405.114131397347 -0.000076541705 -405.114130558387 0.000000838961 -405.114131899415 -0.000001341028 -405.114128555812 0.000003343603 -405.114128581856 -0.000000026044 -405.114128612244 -0.000000030387 -405.114128637400 -0.000000025157 -405.114128638087 -0.000000000686 -405.114128638115 -0.000000000028 -405.114128638114 0.000000000001 -405.114128638 11 4.030273054410e+02 -1.954076208645e+03 6.407482927801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27426889. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.767933 -14.023943 -9.935605 -9.934090 -9.919475 -9.900486 -9.881582 -9.873036 -9.867343 -0.943808 -0.782618 -0.713837 -0.674640 -0.613534 -0.606971 -0.565737 -0.530803 -0.481591 -0.432343 -0.429058 -0.404086 -0.386074 -0.379656 -0.369074 -0.345741 -0.338630 -0.331422 -0.315277 -0.312473 -0.308054 -0.301971 -0.292097 -0.282029 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1.053048 1.049542 1.139715 1.127496 1.185066 1.331054 1.236247 1.272075 1.193019 1.336847 1.504361 1.311753 1.658583 1.946754 2.160468 2.868429 1.415913 1.304311 1.120630 1.370706 1.278864 1.117852 1.090201 1.181231 1.212114 1.257854 1.259556 1.207609 1.075681 1.120645 0.889646 1.365251 1.424717 1.392612 1.261887 1.280536 1.370297 1.609490 1.413839 1.305147 1.399813 1.199878 1.367060 1.316519 1.703430 1.744830 1.691700 1.398965 1.942100 1.210109 1.548550 2.122995 2.657115 2.223794 3.018850 1.804129 1.826662 2.347798 2.026487 1.966255 2.131809 2.226511 2.288321 2.505042 2.875708 2.752638 2.971372 2.957984 3.138401 3.120793 2.848636 3.053009 2.613420 2.678735 2.746246 2.639635 2.602022 2.645886 2.569285 2.691969 2.697247 2.715761 2.801175 2.702719 2.987157 2.773428 2.781833 3.095001 4.098210 5.071627 57.411721 57.414632 57.397437 57.393220 57.381172 57.394625 57.381586 80.068873 105.845538 4.030273054410D+02 PT1659.800S 2017-07-19T04:38:21.000+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 O N C C C C C C C H H H H H H H H H H H H H H H -0.244986 -0.020582 0.366669 -0.389103 -0.507191 -0.301198 -0.779344 -0.742304 -0.756453 0.249799 0.200002 0.228901 0.236538 0.194300 0.224343 0.264384 0.218549 0.203685 0.226805 0.247983 0.193742 0.229032 0.220753 0.235676 0.00000 -9.90049 -9.88158 -9.87304 -9.86734 -0.94381 -0.78262 -0.71384 -0.67464 -0.61353 -0.60697 -0.56574 -0.53080 -0.48159 -0.43234 -0.42906 -0.40409 -0.38607 -0.37966 -0.36907 -0.34574 -0.33863 -0.33142 -0.31528 -0.31247 -0.30805 -0.30197 -0.29210 -0.28203 -0.26956 -0.22751 -0.15549 0.01642 0.06129 0.08603 0.09443 0.10645 0.11211 0.12409 0.12838 0.13046 0.13657 0.14602 0.16244 0.17263 0.17661 0.17898 0.18568 0.19867 0.20246 0.21491 0.22369 0.22560 0.23475 0.25554 0.26415 0.27777 0.28460 0.28666 0.29417 0.30386 0.32067 0.33322 0.34776 0.35443 0.36632 0.38378 0.38621 0.39470 0.40818 0.42335 0.43240 0.46466 0.47667 0.50992 0.54870 0.59084 0.66946 0.71330 0.73912 0.79403 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13262 0.85908 0.96643 0.94084 0.96000 1.07588 1.29181 0.22099 0.36688 0.43833 1.16001 0.83008 0.88543 0.85687 0.87998 0.75910 1.17689 0.07613 0.05634 0.37851 1.17448 0.81401 0.74272 0.45237 0.76615 0.88503 0.86870 -0.01213 -0.01778 0.01437 1.17435 0.81417 0.73796 0.61953 0.83577 0.86545 0.92826 0.06460 0.11692 0.21019 1.17431 0.81421 0.72895 0.62188 0.87819 0.85005 0.93154 0.14235 0.10020 0.23093 1.17444 0.81419 0.75052 0.59212 0.73195 0.88964 0.95443 0.06413 0.11528 0.19961 1.17424 0.81432 0.72363 0.69775 0.92144 0.92553 0.86335 0.22619 0.23569 0.14016 1.17426 0.81424 0.72614 0.69800 0.90731 0.88668 0.91302 0.19995 0.17080 0.21763 1.17426 0.81426 0.72498 0.70696 0.90684 0.87777 0.92148 0.21473 0.15979 0.23066 0.51411 0.25740 0.51390 0.27756 0.51440 0.26375 0.51477 0.25534 0.51560 0.27471 0.51564 0.27661 0.50763 0.24217 0.50994 0.27939 0.51250 0.28791 0.50966 0.26747 0.50917 0.24651 0.51085 0.29921 0.51319 0.26914 0.50953 0.27636 0.50886 0.25844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.252865 -0.059332 0.312092 -0.367201 -0.472605 -0.286302 -0.722289 -0.708039 -0.731721 0.228487 0.208541 0.221850 0.229883 0.209688 0.207750 0.250205 0.210666 0.199590 0.222863 0.244316 0.189944 0.217669 0.214113 0.232699 0.00000 2.99488883e-01 -6.49861494e-01 1.81849537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7612 -1.6518 0.4622 1.8766 -50.3688 -57.3859 -58.0341 -0.2668 -0.2490 -0.3631 4.8941 -2.1230 -2.7712 -0.2668 -0.2490 -0.3631 17.7480 1.1531 -19.3998 5.4783 5.3196 -4.7582 5.3809 1.2121 -5.7653 -0.4757 -1051.7027 -410.0745 -273.1692 11.6084 19.2075 3.2799 6.7576 25.5794 2.9905 -252.0025 -224.3653 -110.8306 3.8718 5.7107 1.0755 0 -405.1141286 6.857E-9 4.199E-5 3.6386622,-1.5783721,-2.0602901,-0.1983439,-0.1851272,-0.2699605 C01 [X(C7H15N1O1)] 0.2994889 -0.6498615 0.1818495 @ 0.000148458 0.000019101 0.000047059 -0.000003484 0.000018727 0.000011538 -0.000043600 0.000005347 -0.000024501 -0.000135370 -0.000124347 0.000051861 0.000087349 0.000089216 0.000026717 -0.000081278 0.000037904 -0.000100028 0.000038407 0.000033501 0.000041710 0.000040260 -0.000020750 0.000004998 -0.000013273 -0.000037397 0.000019563 0.000016113 -0.000029168 -0.000004696 0.000004973 0.000007671 -0.000059714 0.000015373 -0.000009321 -0.000022033 -0.000034770 -0.000015735 0.000028916 -0.000043158 0.000035375 -0.000015148 0.000047600 0.000038889 0.000005199 -0.000028422 -0.000022636 0.000003046 -0.000001005 -0.000021062 0.000001986 -0.000007246 0.000021087 0.000005553 -0.000033000 0.000005500 -0.000012524 -0.000006525 -0.000004514 -0.000008894 0.000025404 -0.000012803 -0.000001741 -0.000005796 0.000004420 0.000003658 0.000011823 -0.000010634 -0.000009286 0.000001166 -0.000008368 0.000006760 114.081 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000144217 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5063.inp" -scrdir="/scratch/" chk=000144217-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 000144217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 (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| 0.000134 0.000053 0.028576 0.009622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.1864408202 120 276 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543594 0.000000 2.445756 1.512701 0.000000 2.332589 1.500684 2.574621 0.000000 2.427053 2.385350 3.792402 1.551689 0.000000 1.474022 2.333212 3.668359 2.439325 1.561539 0.000000 2.912394 2.572285 1.554017 3.110132 4.317272 4.196824 0.000000 2.881874 2.453012 1.547920 3.861936 4.774883 4.203975 2.542114 0.000000 3.799090 2.441242 1.549877 3.049273 4.475704 4.767780 2.553136 2.531768 0.000000 3.314890 2.129191 2.985862 1.102808 2.219291 3.348236 3.703250 4.307223 2.880613 0.000000 2.694942 2.184912 2.773994 1.110614 2.202262 2.993407 2.711805 4.197238 3.310447 1.808229 0.000000 3.149325 3.300227 4.566093 2.200576 1.103053 2.232838 4.784570 5.654261 5.247214 2.819374 2.378451 0.000000 3.212893 2.927526 4.395798 2.204102 1.102880 2.204769 5.169537 5.283109 4.842968 2.405366 3.064349 1.789673 0.000000 2.069119 3.266254 4.438776 3.242204 2.245941 1.103209 4.660819 4.925941 5.660537 4.226885 3.508459 2.432788 2.967895 0.000000 2.123005 2.782184 4.147971 3.145539 2.212323 1.107016 4.952168 4.399660 5.153653 3.850878 3.912803 3.010379 2.344364 1.811370 0.000000 2.504243 2.792259 2.194552 3.349143 4.221820 3.805022 1.103043 2.835038 3.509261 4.185673 2.910950 4.597418 5.182953 4.042424 4.621338 0.000000 3.867756 3.507907 2.188623 4.154913 5.408216 5.229343 1.104993 2.727421 2.855563 4.629204 3.755200 5.886902 6.226853 5.675585 5.920890 1.793430 0.000000 3.414660 2.924615 2.220353 2.907706 4.211280 4.447980 1.105616 3.517938 2.765167 3.381473 2.204516 4.490110 5.080745 4.878977 5.319623 1.794013 1.783156 0.000000 3.239513 2.641540 2.187570 4.094964 4.869005 4.315420 3.504635 1.104190 2.767666 4.381446 4.677969 5.866880 5.155494 5.165569 4.248001 3.826974 3.758685 4.372566 0.000000 2.526637 2.737197 2.192364 4.140227 4.782674 3.891226 2.781730 1.102442 3.498084 4.807039 4.413373 5.598994 5.387226 4.424412 4.087885 2.626659 3.042717 3.830921 1.786354 0.000000 3.894677 3.427775 2.192075 4.730176 5.782053 5.269032 2.798487 1.105376 2.780588 5.087654 4.926000 6.615677 6.312612 5.941907 5.501795 3.228290 2.525680 3.784028 1.797977 1.796866 0.000000 4.161930 2.778263 2.213671 2.802512 4.327095 4.946176 2.785656 3.510291 1.105295 2.416826 2.876957 4.934043 4.700842 5.797244 5.463394 3.774575 3.200857 2.539051 3.803550 4.369603 3.786408 0.000000 4.613781 3.409485 2.182495 4.093348 5.536922 5.727131 2.823259 2.740961 1.104708 3.947222 4.206850 6.277211 5.942143 6.567495 6.112663 3.850048 2.680252 3.118242 3.076040 3.763914 2.528712 1.785025 0.000000 4.075552 2.618310 2.195464 3.305873 4.546541 4.853877 3.516135 2.795728 1.104545 2.942773 3.870928 5.443457 4.669929 5.859744 5.016173 4.356165 3.866259 3.782246 2.574871 3.800238 3.162567 1.796015 1.792464 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:7,8,9,5,4,6,3,2,1/E:(1,2,3)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7311628 1.1779683 1.0414690 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= 3570 NPrTT= 17625 LenC2= 3502 LenP2D= 12554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.34D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.896876290877 -404.966690454314 -0.069814163437 -405.103994122311 -0.137303667996 -405.104027878831 -0.000033756520 -405.113939987553 -0.009912108722 -405.114073972890 -0.000133985337 -405.114084657466 -0.000010684575 -405.114085440212 -0.000000782747 -405.114098707980 -0.000013267768 -405.114098804469 -0.000000096490 -405.114098781560 0.000000022909 -405.114098814127 -0.000000032567 -405.114098814684 -0.000000000557 -405.114098814741 -0.000000000057 -405.114098814741 0.000000000000 -405.114098814743 -0.000000000002 -405.114098815 16 4.030274845562e+02 -1.954076377114e+03 6.407483529225e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27427093. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27430821. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 8.35D+01 1.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 2.11D+01 8.99D-01. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 2.91D-02 2.18D-02. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 5.40D-06 2.23D-04. 30 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 1.46D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 8.81D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.879 1.487 83.224 0.058 -0.010 74.577 145.086 4.744 138.815 -0.829 -3.873 121.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.200S 2017-07-19T04:41:19.000+02:00 -18.76793 -14.02393 -9.93560 -9.93409 -9.91947 -9.90048 -9.88158 -9.87304 -9.86734 -0.94381 -0.78262 -0.71384 -0.67464 -0.61354 -0.60697 -0.56574 -0.53080 -0.48159 -0.43234 -0.42906 -0.40408 -0.38607 -0.37966 -0.36907 -0.34574 -0.33863 -0.33142 -0.31528 -0.31247 -0.30805 -0.30197 -0.29210 -0.28203 -0.26956 -0.22750 -0.15549 0.01643 0.06129 0.08603 0.09443 0.10645 0.11211 0.12409 0.12839 0.13046 0.13657 0.14602 0.16244 0.17263 0.17661 0.17898 0.18568 0.19867 0.20246 0.21491 0.22369 0.22560 0.23475 0.25554 0.26414 0.27777 0.28459 0.28665 0.29417 0.30386 0.32067 0.33323 0.34776 0.35443 0.36633 0.38378 0.38623 0.39471 0.40818 0.42335 0.43240 0.46467 0.47668 0.50993 0.54872 0.59086 0.66948 0.71331 0.73912 0.79403 0.87369 0.90140 0.90415 0.91508 0.95515 0.95940 0.98222 0.99023 1.03072 1.03671 1.06113 1.09131 1.11282 1.11675 1.13526 1.15554 1.18841 1.19469 1.19953 1.22986 1.27917 1.29614 1.31245 1.35069 1.52843 1.74674 22.47476 22.53281 22.58942 22.64129 22.65026 22.65918 22.66852 31.51793 41.52471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.252870 -0.059325 0.312301 -0.367299 -0.472498 -0.286368 -0.722376 -0.708137 -0.731739 0.228503 0.208544 0.221823 0.229867 0.209701 0.207751 0.250209 0.210678 0.199600 0.222875 0.244332 0.189965 0.217656 0.214109 0.232698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.252870 -0.059325 0.312301 0.069748 -0.020808 0.131084 -0.061888 -0.050965 -0.067276 0.00000 -2.89526600e-01 6.57580185e-01 1.69758464e-01 1.00878553e+02 1.48736591e+00 8.32240241e+01 5.79700814e-02 -1.00829753e-02 7.45766285e+01 -21.2907 -9.3913 -0.0005 -0.0004 0.0003 8.2040 68.3158 109.9607 133.6795 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 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