Gaussian 09 GINC-KIMIK2137 EGARCIAP opt freq calcfc EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 21 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p)nosymm scf=(xqc,maxcyc=1024) 118.0697 1 1 AuxInfo=1/0/N:1;6;9;12;13;18;2;3;17;4;5;7;8;10;11;14;15;16;19;20;21/rA:21nC0N0O0H0H0C0H0H0C0H0H0C0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2538,.0941,.1355;1.471,-.2895,.2151;1.6055,-1.7093,-.3341;2.4805,-2.0053,-.0281;.8589,-2.3103,-.0034;.0581,1.5094,.6025;-.7357,1.509,1.3579;.9728,1.891,1.0612;-.9135,-.739,-.3397;-1.833,-.1619,-.2102;-.7988,-.9337,-1.4131;-1.0211,-2.0365,.4387;-.9913,-3.2528,-.1197;-1.1548,-1.9401,1.5149;-1.1051,-4.1465,.4854;-.9036,-3.3908,-1.1961;-.3298,2.3646,-.476;-.29,3.7531,-.1225;.7297,4.053,.143;-.6136,4.2907,-1.0111;-.9762,3.9594,.7062; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11879.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,maxstep=9) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=( 1/8=9,10=4,14=-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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/8=9,10=4,14=-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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq calcfc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 14 16 1 1 12 1 1 12 1 1 12 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 0 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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 6 6 6 9 9 9 12 12 13 13 17 18 18 18 2 6 9 3 4 5 7 8 17 10 11 12 13 14 15 16 18 19 20 21 1.2787 1.5032 1.5108 1.5282 0.973 1.0139 1.0959 1.0921 1.43 1.0933 1.0969 1.5169 1.3387 1.0887 1.0852 1.0888 1.4334 1.0955 1.0878 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 13 12 12 15 6 17 17 17 19 19 20 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 18 18 18 18 18 18 6 9 9 3 4 5 5 7 8 17 8 17 17 10 11 12 11 12 12 13 14 14 15 16 16 18 19 20 21 20 21 21 112.7694 126.1335 121.0868 109.8834 104.4017 111.6345 112.2924 107.941 110.5177 111.3515 108.4975 108.8868 109.5734 108.752 108.9556 111.4102 107.3111 109.3378 110.9619 124.1657 116.1134 119.7027 120.887 121.955 117.0878 112.6896 110.5342 105.6004 110.5829 109.8499 110.382 109.786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 10 10 11 11 9 9 14 14 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 12 12 12 12 17 17 17 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 17 17 17 12 12 12 12 12 12 13 13 13 13 18 18 18 3 3 7 8 17 7 8 17 10 11 12 10 11 12 4 5 5 18 18 18 13 14 13 14 13 14 15 16 15 16 19 20 21 -177.4113 3.7571 -126.948 -8.4428 113.5871 51.9501 170.4553 -67.5147 175.1103 -68.2191 54.5306 -3.6317 113.0389 -124.2114 -165.5975 -44.0524 121.1092 -169.418 71.6809 -46.843 -122.16 59.4029 117.6048 -60.8323 -0.5688 -179.0059 -177.9959 -1.1313 0.3884 177.253 61.9081 -179.3381 -60.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 95 126 0.10000e-02 0.10000e-05 F 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 231 RedAO= T EigKep= 2.40D-05 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Berny optimization. local minimum Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00445 0.00486 0.00573 0.00724 0.01437 0.02038 0.02163 0.03126 0.03448 0.04891 0.04922 0.05459 0.05862 0.07165 0.08113 0.08632 0.08651 0.09264 0.10442 0.10682 0.11149 0.11358 0.11930 0.13424 0.13547 0.13892 0.14719 0.16616 0.17938 0.18731 0.19086 0.19426 0.20349 0.22121 0.23551 0.26036 0.29905 0.30234 0.32023 0.33061 0.33626 0.33919 0.34235 0.34500 0.35136 0.35860 0.36134 0.36320 0.37226 0.37285 0.38945 0.42156 0.51464 0.61350 0.63891 1.03938 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.41040 2.86095 2.84746 2.87985 1.83803 1.91991 2.08704 2.07555 2.63254 2.06481 2.07176 2.86318 2.53084 2.05782 2.05087 2.05744 2.69075 2.07142 2.05720 2.07275 1.97107 2.22020 2.09151 1.91500 1.82760 1.95602 1.96578 1.87447 1.92503 1.85004 1.88810 1.95383 1.97014 1.88429 1.89338 1.94110 1.86388 1.93430 1.94403 2.16865 2.02880 2.08557 2.11083 2.12637 2.04449 1.97402 1.93272 1.85736 1.93345 1.91170 1.91390 1.91389 -3.13568 0.03686 -1.79697 0.25691 2.39494 1.31621 -2.91310 -0.77506 3.07964 -1.18982 0.95402 -0.02909 1.98463 -2.15472 -2.86274 -0.72652 2.12986 -3.12012 1.12448 -1.01101 -2.11130 1.04954 2.07563 -1.04672 0.00312 -3.11922 -3.10923 -0.02820 0.01253 3.09355 1.07672 -3.13015 -1.05080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00010 0.00009 0.00009 0.00008 0.00007 0.00007 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00012 0.00011 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00010 0.00008 0.00008 0.00007 0.00005 0.00005 0.00001 0.00001 0.00001 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 0.00011 2.41040 2.86096 2.84746 2.87985 1.83803 1.91991 2.08704 2.07555 2.63252 2.06481 2.07176 2.86318 2.53084 2.05782 2.05087 2.05744 2.69075 2.07142 2.05721 2.07275 1.97106 2.22019 2.09153 1.91500 1.82760 1.95601 1.96578 1.87447 1.92502 1.85006 1.88809 1.95384 1.97014 1.88430 1.89339 1.94109 1.86388 1.93430 1.94403 2.16865 2.02880 2.08557 2.11082 2.12637 2.04449 1.97402 1.93273 1.85736 1.93345 1.91171 1.91391 1.91388 -3.13570 0.03687 -1.79687 0.25699 2.39503 1.31628 -2.91305 -0.77501 3.07965 -1.18980 0.95403 -0.02905 1.98469 -2.15467 -2.86276 -0.72654 2.12985 -3.12014 1.12445 -1.01104 -2.11131 1.04953 2.07562 -1.04673 0.00311 -3.11923 -3.10923 -0.02821 0.01253 3.09355 1.07683 -3.13003 -1.05069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000293 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.994671e-10 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 1 1 1 2 3 3 6 6 6 9 9 9 12 12 13 13 17 18 18 18 2 6 9 3 4 5 7 8 17 10 11 12 13 14 15 16 18 19 20 21 1.2755 1.5139 1.5068 1.524 0.9726 1.016 1.1044 1.0983 1.3931 1.0927 1.0963 1.5151 1.3393 1.089 1.0853 1.0888 1.4239 1.0961 1.0886 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 13 12 12 15 6 17 17 17 19 19 20 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 18 18 18 18 18 18 6 9 9 3 4 5 5 7 8 17 8 17 17 10 11 12 11 12 12 13 14 14 15 16 16 18 19 20 21 20 21 21 112.9339 127.2081 119.8348 109.7216 104.7136 112.0715 112.631 107.399 110.2963 105.9996 108.1803 111.9464 112.8808 107.962 108.483 111.2169 106.7924 110.8272 111.385 124.2546 116.2419 119.4944 120.9414 121.8321 117.1404 113.1029 110.737 106.4191 110.7787 109.5326 109.6587 109.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 10 10 11 11 9 9 14 14 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 12 12 12 12 17 17 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 17 17 17 12 12 12 12 12 12 13 13 13 13 18 18 3 3 7 8 17 7 8 17 10 11 12 10 11 12 4 5 5 18 18 18 13 14 13 14 13 14 15 16 15 16 19 20 -179.6611 2.1121 -102.9588 14.7196 137.2201 75.4132 -166.9084 -44.4079 176.4505 -68.1715 54.661 -1.6669 113.7112 -123.4564 -164.0232 -41.6263 122.0317 -178.7695 64.4281 -57.9269 -120.9684 60.1344 118.9246 -59.9726 0.1789 -178.7183 -178.1456 -1.616 0.718 177.2476 61.6912 -179.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0110479679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:1;6;9;12;13;18;2;3;17;4;5;7;8;10;11;14;15;16;19;20;21/rA:21nC0N0O0H0H0C0H0H0C0H0H0C0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2538,.0941,.1355;1.471,-.2895,.2151;1.6055,-1.7093,-.3341;2.4805,-2.0053,-.0281;.8589,-2.3103,-.0034;.0581,1.5094,.6025;-.7357,1.509,1.3579;.9728,1.8911,1.0612;-.9135,-.739,-.3397;-1.833,-.1619,-.2102;-.7988,-.9337,-1.4131;-1.0211,-2.0365,.4387;-.9913,-3.2528,-.1197;-1.1548,-1.94,1.5149;-1.1051,-4.1465,.4854;-.9036,-3.3907,-1.1961;-.3298,2.3646,-.476;-.29,3.7531,-.1225;.7297,4.053,.143;-.6136,4.2907,-1.0111;-.9762,3.9594,.7061; 0.000000 1.278728 0.000000 2.302160 1.528241 0.000000 3.064701 2.005506 0.973048 0.000000 2.483246 2.122724 1.013869 1.650216 0.000000 1.503202 2.320048 3.692159 4.314964 3.949536 0.000000 2.115515 3.067628 4.324551 4.961374 4.356948 1.095865 0.000000 2.145466 2.391464 3.912796 4.317569 4.335647 1.092082 1.775655 0.000000 1.510791 2.489174 2.699493 3.635960 2.392427 2.624372 2.822584 3.526745 0.000000 2.130662 3.333734 3.772726 4.694446 3.450364 2.651432 2.540633 3.701804 1.093282 0.000000 2.135969 2.866721 2.747132 3.717598 2.574951 3.281103 3.694469 4.152079 1.096919 1.764139 0.000000 2.501301 3.051633 2.757401 3.532713 1.950600 3.710144 3.673795 4.448442 1.516871 2.143468 2.166710 0.000000 3.580090 3.867339 3.028531 3.690319 2.079732 4.929693 4.992312 5.631298 2.524614 3.204763 2.662402 1.338676 0.000000 2.832747 3.362845 3.330384 3.949794 2.549025 3.768639 3.477916 4.405656 2.222625 2.568573 3.116468 1.088744 2.102802 0.000000 4.466667 4.646020 3.736145 4.207749 2.732742 5.775466 5.734247 6.410988 3.511147 4.109806 3.744322 2.112149 1.085187 2.435276 0.000000 3.905975 4.153056 3.141014 3.838746 2.386701 5.307690 5.527972 6.042650 2.786618 3.501629 2.468854 2.126095 1.088776 3.084957 1.854479 0.000000 2.422765 3.280984 4.512464 5.214803 4.846756 1.430000 2.064061 2.069761 3.160972 2.951858 3.460738 4.547989 5.667445 4.813963 6.627162 5.828528 0.000000 3.708243 4.422471 5.785869 6.390933 6.172486 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1.95920 1.98349 1.99641 2.00617 2.03500 2.04152 2.05774 2.06469 2.09314 2.11816 2.13236 2.13613 2.16474 2.20172 2.22847 2.27939 2.29539 2.33173 2.34825 2.38949 2.41615 2.43052 2.44456 2.46457 2.49091 2.51020 2.54528 2.55909 2.57241 2.59223 2.60492 2.62488 2.64051 2.65443 2.67873 2.71396 2.75513 2.77346 2.78061 2.81891 2.85475 2.88586 2.90707 2.92061 2.97196 2.99646 3.02989 3.21820 3.22667 3.25977 3.27996 3.29630 3.36639 3.39187 3.42068 3.43123 3.43863 3.45152 3.59099 4.03227 4.20639 4.25441 4.34292 4.38796 4.48760 4.52895 4.58416 4.62585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C N O H H C H H C H H C C H H H O C H H H -0.101420 -0.184796 -0.155735 0.460971 0.352356 -0.095529 0.178014 0.181385 -0.276009 0.242207 0.242900 -0.166492 -0.310693 0.215972 0.219416 0.203160 -0.322524 -0.191682 0.159813 0.192207 0.156479 1.00000 1.5363 -5.2190 1.5685 5.6620 -42.5988 -16.9352 -51.2408 -6.0919 -0.2725 2.6205 -5.6739 19.9897 -14.3158 -6.0919 -0.2725 2.6205 32.5474 -11.1952 -2.8000 9.1246 -24.4128 0.6735 -2.5244 -3.7292 2.1444 -0.3390 -285.9240 -1174.9440 -120.5689 -89.0712 -3.5266 -32.6030 -18.2681 -2.4169 0.5947 -271.9750 -79.8160 -277.8011 -0.3847 2.3348 -1.0882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:1;6;9;12;13;18;2;3;17;4;5;7;8;10;11;14;15;16;19;20;21/rA:21nC0N0O0H0H0C0H0H0C0H0H0C0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.4374,.0902,.1511;1.6006,-.3996,.3355;1.6374,-1.8392,-.1631;2.4396,-2.2183,.2355;.7967,-2.3517,.0876;.3217,1.5266,.6152;-.2142,1.5195,1.5809;1.3194,1.9552,.7801;-.7672,-.6126,-.4196;-1.612,.0792,-.378;-.5791,-.8194,-1.4796;-1.0739,-1.8839,.3455;-1.1068,-3.1049,-.2038;-1.2952,-1.7666,1.4052;-1.3621,-3.977,.3895;-.9354,-3.2608,-1.2677;-.3974,2.1931,-.3744;-.5721,3.5794,-.1002;.3967,4.0893,-.0457;-1.1514,3.986,-.9274;-1.1188,3.7243,.8395; 0.000000 1.275527 0.000000 2.293753 1.523953 0.000000 3.056931 2.005349 0.972644 0.000000 2.468941 2.125611 1.015975 1.654912 0.000000 1.513948 2.328942 3.696668 4.318962 3.942680 0.000000 2.124083 2.920135 4.213147 4.777367 4.270553 1.104416 0.000000 2.156841 2.412847 3.922790 4.355364 4.393389 1.098335 1.784102 0.000000 1.506811 2.494381 2.711562 3.645661 2.393210 2.613876 2.975452 3.519444 0.000000 2.116562 3.325488 3.779535 4.697847 3.453631 2.611585 2.804564 3.667892 1.092653 0.000000 2.125990 2.867391 2.772357 3.743072 2.587778 3.271620 3.869178 4.050811 1.096329 1.757267 0.000000 2.493698 3.058754 2.758924 3.531052 1.945352 3.694813 3.721338 4.544817 1.515128 2.160263 2.170003 0.000000 3.566348 3.865168 3.022314 3.681869 2.067776 4.915472 5.036551 5.697294 2.524589 3.228612 2.670110 1.339264 0.000000 2.832337 3.376155 3.326390 3.939632 2.540559 3.752794 3.463796 4.591167 2.222720 2.586004 3.119682 1.088954 2.101309 0.000000 4.453843 4.645235 3.724592 4.191635 2.719077 5.759803 5.740066 6.521812 3.511116 4.135735 3.751946 2.113310 1.085273 2.433492 0.000000 3.889249 4.145814 3.140106 3.838859 2.379775 5.295684 5.611181 6.040191 2.785791 3.522036 2.476317 2.125354 1.088751 3.083213 1.855051 0.000000 2.322790 3.349350 4.521583 5.280214 4.721673 1.393081 2.076158 2.082509 2.830285 2.437957 3.214025 4.194953 5.347986 4.433092 6.291596 5.552681 0.000000 3.640998 4.554430 5.852098 6.541837 6.089845 2.350485 2.682826 2.643989 4.208619 3.661930 4.610034 5.504351 6.706425 5.600810 7.613334 6.948586 1.423886 0.000000 4.004195 4.663163 6.058098 6.636109 6.454758 2.647654 3.102094 2.467327 4.858193 4.497337 5.206156 6.163989 7.351327 6.265741 8.267288 7.569123 2.081891 1.096147 0.000000 4.343387 5.329357 6.503449 7.262262 6.707565 3.255531 3.640566 3.625525 4.642463 3.972044 4.870825 6.006837 7.127865 6.209242 8.073925 7.258010 2.022091 1.088626 1.784540 0.000000 4.012834 4.965489 6.289281 6.952808 6.415015 2.637336 2.495878 3.013015 4.529643 3.874610 5.129887 5.630133 6.908474 5.522838 7.718302 7.298345 2.082942 1.096851 1.792644 1.786492 0.000000 3.0460673 0.8490966 0.7058372 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= 230 230 230 230 230 MxSgAt= 21 MxSgA2= 21. 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. NBasis= 231 RedAO= T EigKep= 2.54D-05 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 230 230 230 230 230 MxSgAt= 21 MxSgA2= 21. 1 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. 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= 2952789571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=724302788. 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= 26796 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= 0. 60 vectors produced by pass 0 Test12= 1.04D-14 1.52D-09 XBig12= 1.20D-01 5.59D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.04D-14 1.52D-09 XBig12= 3.39D-02 7.29D-02. 60 vectors produced by pass 2 Test12= 1.04D-14 1.52D-09 XBig12= 8.41D-04 4.01D-03. 60 vectors produced by pass 3 Test12= 1.04D-14 1.52D-09 XBig12= 9.40D-06 5.77D-04. 60 vectors produced by pass 4 Test12= 1.04D-14 1.52D-09 XBig12= 6.05D-08 2.55D-05. 60 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 3.13D-10 2.19D-06. 54 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 1.51D-12 1.89D-07. 19 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 2.33D-14 2.29D-08. 3 vectors produced by pass 8 Test12= 1.04D-14 1.52D-09 XBig12= 2.59D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 436 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 88.603 -5.989 102.900 -0.155 6.410 75.455 6.04440898e-01 -2.05332018e+00 6.17092934e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 7 8 1 1 6 1 1 6 1 1 6 6 1 1 1 8 6 1 1 1 -0.000700623 -0.004317283 -0.010582414 -0.002397485 0.003173706 0.000256158 -0.000190531 0.001249392 0.001734845 0.000061749 0.000035332 -0.000120462 -0.000984888 -0.000535006 -0.000202371 -0.004487735 0.028087116 -0.004994248 -0.000791574 -0.002835248 0.004660114 0.004003088 -0.002090881 0.002382936 -0.000711924 0.001038829 -0.000387711 0.000728458 0.001017032 -0.000966877 0.000117352 0.000957724 0.000297943 0.000703247 0.000613194 0.000050523 0.000252683 -0.000412038 0.000137839 -0.000042844 -0.000336073 0.000136273 -0.000098131 -0.000048843 -0.000027908 0.000003029 0.000114491 0.000016629 0.005158104 -0.019106523 0.007159022 -0.000704695 -0.008704732 -0.000179225 0.000152789 0.000518199 0.000426769 -0.000124633 0.000529593 -0.000310251 0.000054564 0.001052021 0.000512417 0.028087116 0.004994203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.563586192342 -440.563586728270 -0.000000535927 -440.563586760173 -0.000000031903 -440.563586760815 -0.000000000642 -440.563586761130 -0.000000000316 -440.563586761167 -0.000000000037 -440.563586761160 0.000000000007 -440.563586761153 0.000000000007 -440.563586761 8 4.365974589706e+02 -1.946388162504e+03 6.029516460983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=724478713. IVT= 182833 IEndB= 182833 NGot= 2952790016 MDV= 2234554772 LenX= 2234554772 LenY= 2234500970 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT6271.900S 2024-12-29T11:08:02.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 17 18 C N O C C C C O C -0.101420 -0.184796 0.657591 0.263871 0.209098 0.049480 0.111882 -0.322524 0.316817 1.00000 -10.49983 -10.49678 -10.48295 -10.46328 -1.44946 -1.29708 -1.21819 -1.09202 -1.01407 -0.97848 -0.92934 -0.90217 -0.85407 -0.84119 -0.78453 -0.76359 -0.73090 -0.72610 -0.71679 -0.70605 -0.69864 -0.64578 -0.62996 -0.62208 -0.61682 -0.60260 -0.58436 -0.55523 -0.53447 -0.49005 -0.14145 -0.12874 -0.10187 -0.06977 -0.04548 -0.03592 -0.03377 -0.01829 -0.00935 -0.00640 -0.00060 0.00220 0.00900 0.01689 0.02339 0.02839 0.03820 0.03908 0.04622 0.05733 0.06134 0.07493 0.08112 0.08287 0.08658 0.09724 0.11007 0.11677 0.12258 0.12865 0.13915 0.14765 0.14957 0.15435 0.16184 0.16595 0.17977 0.18107 0.18642 0.19563 0.20126 0.21046 0.22074 0.22805 0.23179 0.23958 0.24786 0.25688 0.26664 0.28157 0.28291 0.30111 0.32112 0.33327 0.33950 0.36617 0.36962 0.39550 0.52874 0.55698 0.57381 0.57602 0.59104 0.60506 0.63864 0.64798 0.66186 0.67802 0.68896 0.71829 0.72971 0.76021 0.77423 0.78617 0.82838 0.85568 0.85885 0.87281 0.87712 0.88519 0.90216 0.91891 0.92398 0.95139 0.95645 0.96570 0.98946 1.01867 1.04234 1.05221 1.05652 1.07062 1.08026 1.11274 1.13570 1.15055 1.17799 1.19331 1.20496 1.22233 1.22874 1.31900 1.33179 1.35188 1.37190 1.39320 1.39850 1.41068 1.44089 1.46290 1.49175 1.54920 1.57471 1.59400 1.62494 1.66327 1.67554 1.71385 1.75976 1.76767 1.83024 1.83876 1.86717 1.87913 1.89650 1.93301 1.93789 1.94078 1.95171 1.99551 1.99858 2.01410 2.02331 2.04506 2.05580 2.07759 2.09199 2.11483 2.12910 2.13705 2.16243 2.21673 2.23795 2.26956 2.30475 2.33463 2.35297 2.41498 2.42940 2.44626 2.45593 2.47756 2.49211 2.52205 2.55011 2.55981 2.57522 2.58883 2.61284 2.61704 2.64541 2.67497 2.69064 2.69956 2.74810 2.77533 2.77659 2.81406 2.85820 2.87831 2.90195 2.92720 2.98253 3.01984 3.05198 3.22058 3.22153 3.26078 3.27463 3.30016 3.36888 3.37821 3.42541 3.43595 3.43887 3.45570 3.59165 4.04102 4.22287 4.25195 4.35075 4.39130 4.49683 4.53680 4.59912 4.62556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C N O H H C H H C H H C C H H H O C H H H -0.110795 -0.217030 -0.148091 0.459497 0.350908 -0.059664 0.183872 0.189946 -0.288744 0.249057 0.240712 -0.166821 -0.302384 0.214501 0.218677 0.202858 -0.323938 -0.202523 0.163012 0.190393 0.156556 1.00000 5.94081843e-01 -1.90274494e+00 6.23850472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5100 -4.8363 1.5857 5.3089 -43.3011 -16.7467 -50.7066 -6.6448 0.9863 1.3218 -6.3829 20.1714 -13.7885 -6.6448 0.9863 1.3218 26.0417 -13.6819 -5.8074 6.9431 -22.8116 1.9235 -3.5283 -2.3184 2.8916 -1.7789 -338.8067 -1109.0060 -117.9163 -65.8439 -12.2199 -31.3012 -25.7693 -19.4313 -5.0065 -235.5137 -85.2158 -260.2319 -16.2342 6.5430 3.3149 0 -440.5635868 2.771E-9 5.725E-6 -4.7455644,14.9969421,-10.2513776,-4.9402572,0.7332956,0.9827154 C01 [X(C6H12N1O2)] 0.5610257 -1.864468 0.5813102 0.000000473 -0.000002657 -0.000005822 0.000000262 -0.000003900 -0.000009205 -0.000005139 -0.000002783 -0.000011361 -0.000003246 -0.000004945 -0.000016096 -0.000003977 -0.000001844 -0.000007352 -0.000000047 0.000004630 -0.000004552 0.000012083 -0.000000664 0.000001615 0.000007816 -0.000003519 -0.000006804 -0.000004469 0.000000689 0.000002502 -0.000002046 0.000002209 0.000007925 -0.000010165 0.000002010 0.000001748 -0.000001254 0.000001694 0.000004014 -0.000007274 0.000001917 0.000002560 0.000003972 0.000001079 0.000004803 -0.000005555 0.000001948 0.000003626 -0.000013480 0.000002450 0.000001676 0.000006069 -0.000000946 0.000008564 0.000007724 -0.000000090 0.000005550 0.000006462 -0.000000249 -0.000000199 0.000000909 0.000002561 0.000008759 0.000010883 0.000000409 0.000008048 118.0697 AuxInfo=1/0/N:1;6;9;12;13;18;2;3;17;4;5;7;8;10;11;14;15;16;19;20;21/rA:21nC0N0O0H0H0C0H0H0C0H0H0C0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.4374,.0902,.1511;1.6006,-.3996,.3355;1.6374,-1.8392,-.1631;2.4396,-2.2183,.2355;.7967,-2.3517,.0876;.3217,1.5266,.6152;-.2142,1.5195,1.5809;1.3194,1.9552,.7801;-.7672,-.6126,-.4196;-1.612,.0792,-.378;-.5791,-.8194,-1.4796;-1.0739,-1.8839,.3455;-1.1068,-3.1049,-.2038;-1.2952,-1.7666,1.4052;-1.3621,-3.977,.3895;-.9354,-3.2608,-1.2677;-.3974,2.1931,-.3744;-.5721,3.5794,-.1002;.3967,4.0893,-.0457;-1.1514,3.986,-.9274;-1.1188,3.7243,.8395; Gaussian 09 GINC-KIMIK2137 EGARCIAP opt freq calcfc EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:1;6;9;12;13;18;2;3;17;4;5;7;8;10;11;14;15;16;19;20;21/rA:21nC0N0O0H0H0C0H0H0C0H0H0C0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.4374,.0902,.1511;1.6006,-.3996,.3355;1.6374,-1.8392,-.1631;2.4396,-2.2183,.2355;.7967,-2.3517,.0876;.3217,1.5266,.6152;-.2142,1.5195,1.5809;1.3194,1.9552,.7801;-.7672,-.6126,-.4196;-1.612,.0792,-.378;-.5791,-.8194,-1.4796;-1.0739,-1.8839,.3455;-1.1068,-3.1049,-.2038;-1.2952,-1.7666,1.4052;-1.3621,-3.977,.3895;-.9354,-3.2608,-1.2677;-.3974,2.1931,-.3744;-.5721,3.5794,-.1002;.3967,4.0893,-.0457;-1.1514,3.986,-.9274;-1.1188,3.7243,.8395; opt freq calcfc Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 14 16 1 1 12 1 1 12 1 1 12 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-11880.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 6 6 6 9 9 9 12 12 13 13 17 18 18 18 2 6 9 3 4 5 7 8 17 10 11 12 13 14 15 16 18 19 20 21 1.2755 1.5139 1.5068 1.524 0.9726 1.016 1.1044 1.0983 1.3931 1.0927 1.0963 1.5151 1.3393 1.089 1.0853 1.0888 1.4239 1.0961 1.0886 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 13 12 12 15 6 17 17 17 19 19 20 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 18 18 18 18 18 18 6 9 9 3 4 5 5 7 8 17 8 17 17 10 11 12 11 12 12 13 14 14 15 16 16 18 19 20 21 20 21 21 112.9339 127.2081 119.8348 109.7216 104.7136 112.0715 112.631 107.399 110.2963 105.9996 108.1803 111.9464 112.8808 107.962 108.483 111.2169 106.7924 110.8272 111.385 124.2546 116.2419 119.4944 120.9414 121.8321 117.1404 113.1029 110.737 106.4191 110.7787 109.5326 109.6587 109.6578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 10 10 11 11 9 9 14 14 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 12 12 12 12 17 17 17 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 17 17 17 12 12 12 12 12 12 13 13 13 13 18 18 18 3 3 7 8 17 7 8 17 10 11 12 10 11 12 4 5 5 18 18 18 13 14 13 14 13 14 15 16 15 16 19 20 21 -179.6611 2.1121 -102.9588 14.7196 137.2201 75.4132 -166.9084 -44.4079 176.4505 -68.1715 54.661 -1.6669 113.7112 -123.4564 -164.0232 -41.6263 122.0317 -178.7695 64.4281 -57.9269 -120.9684 60.1344 118.9246 -59.9726 0.1789 -178.7183 -178.1456 -1.616 0.718 177.2476 61.6912 -179.3442 -60.2063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00261 0.00447 0.00484 0.00553 0.00735 0.01424 0.02033 0.02228 0.03047 0.03586 0.04940 0.05052 0.05468 0.06047 0.07415 0.08238 0.08638 0.08745 0.09436 0.10501 0.10713 0.11232 0.11433 0.12000 0.13478 0.13748 0.13872 0.14824 0.16670 0.18369 0.19234 0.19490 0.19718 0.20562 0.22715 0.23947 0.26610 0.29218 0.30339 0.31823 0.32063 0.33288 0.33666 0.33882 0.34342 0.35335 0.35954 0.36211 0.36386 0.36935 0.38869 0.39330 0.44498 0.51636 0.62239 0.63828 1.04989 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00009995 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.41040 2.86095 2.84746 2.87985 1.83803 1.91991 2.08704 2.07555 2.63254 2.06481 2.07176 2.86318 2.53084 2.05782 2.05087 2.05744 2.69075 2.07142 2.05720 2.07275 1.97107 2.22020 2.09151 1.91500 1.82760 1.95602 1.96578 1.87447 1.92503 1.85004 1.88810 1.95383 1.97014 1.88429 1.89338 1.94110 1.86388 1.93430 1.94403 2.16865 2.02880 2.08557 2.11083 2.12637 2.04449 1.97402 1.93272 1.85736 1.93345 1.91170 1.91390 1.91389 -3.13568 0.03686 -1.79697 0.25691 2.39494 1.31621 -2.91310 -0.77506 3.07964 -1.18982 0.95402 -0.02909 1.98463 -2.15472 -2.86274 -0.72652 2.12986 -3.12012 1.12448 -1.01101 -2.11130 1.04954 2.07563 -1.04672 0.00312 -3.11922 -3.10923 -0.02820 0.01253 3.09355 1.07672 -3.13015 -1.05080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 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 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00012 0.00010 0.00010 0.00008 0.00006 0.00007 0.00000 0.00001 0.00001 0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00018 0.00016 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 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 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00012 0.00010 0.00010 0.00008 0.00006 0.00007 0.00000 0.00001 0.00001 0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00018 0.00016 2.41040 2.86096 2.84746 2.87985 1.83803 1.91991 2.08704 2.07555 2.63252 2.06481 2.07176 2.86318 2.53084 2.05782 2.05087 2.05744 2.69075 2.07142 2.05721 2.07275 1.97106 2.22019 2.09153 1.91500 1.82760 1.95601 1.96578 1.87447 1.92502 1.85006 1.88809 1.95384 1.97015 1.88430 1.89339 1.94109 1.86388 1.93430 1.94404 2.16865 2.02880 2.08557 2.11082 2.12637 2.04449 1.97402 1.93273 1.85736 1.93345 1.91171 1.91391 1.91388 -3.13570 0.03688 -1.79685 0.25700 2.39504 1.31629 -2.91304 -0.77499 3.07965 -1.18981 0.95402 -0.02905 1.98468 -2.15468 -2.86276 -0.72654 2.12985 -3.12014 1.12445 -1.01104 -2.11131 1.04953 2.07561 -1.04673 0.00311 -3.11923 -3.10923 -0.02821 0.01253 3.09355 1.07688 -3.12997 -1.05064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000408 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.767345e-10 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 1 1 1 2 3 3 6 6 6 9 9 9 12 12 13 13 17 18 18 18 2 6 9 3 4 5 7 8 17 10 11 12 13 14 15 16 18 19 20 21 1.2755 1.5139 1.5068 1.524 0.9726 1.016 1.1044 1.0983 1.3931 1.0927 1.0963 1.5151 1.3393 1.089 1.0853 1.0888 1.4239 1.0961 1.0886 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 1 1 1 10 10 11 9 9 13 12 12 15 6 17 17 17 19 19 20 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 17 18 18 18 18 18 18 6 9 9 3 4 5 5 7 8 17 8 17 17 10 11 12 11 12 12 13 14 14 15 16 16 18 19 20 21 20 21 21 112.9339 127.2081 119.8348 109.7216 104.7136 112.0715 112.631 107.399 110.2963 105.9996 108.1803 111.9464 112.8808 107.962 108.483 111.2169 106.7924 110.8272 111.385 124.2546 116.2419 119.4944 120.9414 121.8321 117.1404 113.1029 110.737 106.4191 110.7787 109.5326 109.6587 109.6578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 2 2 2 9 9 9 2 2 2 6 6 6 1 1 2 1 7 8 1 1 10 10 11 11 9 9 14 14 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 9 9 9 9 9 9 12 12 12 12 17 17 2 2 6 6 6 6 6 6 9 9 9 9 9 9 3 3 4 17 17 17 12 12 12 12 12 12 13 13 13 13 18 18 3 3 7 8 17 7 8 17 10 11 12 10 11 12 4 5 5 18 18 18 13 14 13 14 13 14 15 16 15 16 19 20 -179.6611 2.1121 -102.9588 14.7196 137.2201 75.4132 -166.9084 -44.4079 176.4505 -68.1715 54.661 -1.6669 113.7112 -123.4564 -164.0232 -41.6263 122.0317 -178.7695 64.4281 -57.9269 -120.9684 60.1344 118.9246 -59.9726 0.1789 -178.7183 -178.1456 -1.616 0.718 177.2476 61.6912 -179.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0111317602 0.000000 1.275527 0.000000 2.293753 1.523953 0.000000 3.056931 2.005349 0.972644 0.000000 2.468941 2.125611 1.015975 1.654912 0.000000 1.513948 2.328942 3.696668 4.318962 3.942680 0.000000 2.124083 2.920135 4.213147 4.777367 4.270553 1.104416 0.000000 2.156841 2.412847 3.922790 4.355364 4.393389 1.098335 1.784102 0.000000 1.506811 2.494381 2.711562 3.645661 2.393210 2.613876 2.975452 3.519444 0.000000 2.116562 3.325488 3.779535 4.697847 3.453631 2.611585 2.804564 3.667892 1.092653 0.000000 2.125990 2.867391 2.772357 3.743072 2.587778 3.271620 3.869178 4.050811 1.096329 1.757267 0.000000 2.493698 3.058754 2.758924 3.531052 1.945352 3.694813 3.721338 4.544817 1.515128 2.160263 2.170003 0.000000 3.566348 3.865168 3.022314 3.681869 2.067776 4.915472 5.036551 5.697294 2.524589 3.228612 2.670110 1.339264 0.000000 2.832337 3.376155 3.326390 3.939632 2.540559 3.752794 3.463796 4.591167 2.222720 2.586004 3.119682 1.088954 2.101309 0.000000 4.453843 4.645235 3.724592 4.191635 2.719077 5.759803 5.740066 6.521812 3.511116 4.135735 3.751946 2.113310 1.085273 2.433492 0.000000 3.889249 4.145814 3.140106 3.838859 2.379775 5.295684 5.611181 6.040191 2.785791 3.522036 2.476317 2.125354 1.088751 3.083213 1.855051 0.000000 2.322790 3.349350 4.521583 5.280214 4.721673 1.393081 2.076158 2.082509 2.830285 2.437957 3.214025 4.194953 5.347986 4.433092 6.291596 5.552681 0.000000 3.640998 4.554430 5.852098 6.541837 6.089845 2.350485 2.682826 2.643989 4.208619 3.661930 4.610034 5.504351 6.706425 5.600810 7.613334 6.948586 1.423886 0.000000 4.004195 4.663163 6.058098 6.636109 6.454758 2.647654 3.102094 2.467327 4.858193 4.497337 5.206156 6.163989 7.351327 6.265741 8.267288 7.569123 2.081891 1.096147 0.000000 4.343387 5.329357 6.503449 7.262262 6.707565 3.255531 3.640566 3.625525 4.642463 3.972044 4.870825 6.006837 7.127865 6.209242 8.073925 7.258010 2.022091 1.088626 1.784540 0.000000 4.012834 4.965489 6.289281 6.952808 6.415015 2.637336 2.495878 3.013015 4.529643 3.874610 5.129887 5.630133 6.908474 5.522838 7.718302 7.298345 2.082942 1.096851 1.792644 1.786492 0.000000 3.0460673 0.8490966 0.7058372 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. NBasis= 231 RedAO= T EigKep= 2.54D-05 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 230 230 230 230 230 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -440.563586761155 -440.563586761 1 4.365974590850e+02 -1.946388162120e+03 6.029516455998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=724478713. IVT= 182833 IEndB= 182833 NGot= 2952790016 MDV= 2234554772 LenX= 2234554772 LenY= 2234500970 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 2952789571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=724302788. 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= 26796 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= 1.04D-14 1.52D-09 XBig12= 4.03D+01 2.65D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.04D-14 1.52D-09 XBig12= 4.01D+00 4.47D-01. 63 vectors produced by pass 2 Test12= 1.04D-14 1.52D-09 XBig12= 1.01D-01 4.63D-02. 63 vectors produced by pass 3 Test12= 1.04D-14 1.52D-09 XBig12= 8.08D-04 4.26D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.52D-09 XBig12= 5.30D-06 2.27D-04. 63 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 2.71D-08 1.78D-05. 54 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 1.24D-10 1.09D-06. 7 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 5.90D-13 7.12D-08. 5 vectors produced by pass 8 Test12= 1.04D-14 1.52D-09 XBig12= 1.28D-14 1.61D-08. 3 vectors produced by pass 9 Test12= 1.04D-14 1.52D-09 XBig12= 2.76D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 447 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.395 -2.399 109.289 2.452 4.793 65.367 87.918 -5.576 102.318 2.210 6.395 75.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2200.900S 2024-12-29T11:11:06.000 -10.49983 -10.49678 -10.48295 -10.46328 -1.44946 -1.29708 -1.21819 -1.09202 -1.01407 -0.97848 -0.92934 -0.90217 -0.85407 -0.84119 -0.78453 -0.76359 -0.73090 -0.72610 -0.71679 -0.70605 -0.69864 -0.64578 -0.62996 -0.62208 -0.61682 -0.60260 -0.58436 -0.55523 -0.53447 -0.49005 -0.14145 -0.12874 -0.10187 -0.06977 -0.04548 -0.03592 -0.03377 -0.01829 -0.00935 -0.00640 -0.00060 0.00220 0.00900 0.01689 0.02339 0.02839 0.03820 0.03908 0.04622 0.05733 0.06134 0.07493 0.08112 0.08287 0.08658 0.09724 0.11007 0.11677 0.12258 0.12865 0.13915 0.14765 0.14957 0.15435 0.16184 0.16595 0.17977 0.18107 0.18642 0.19563 0.20126 0.21046 0.22074 0.22805 0.23179 0.23958 0.24786 0.25688 0.26664 0.28157 0.28291 0.30111 0.32112 0.33327 0.33950 0.36617 0.36962 0.39550 0.52874 0.55698 0.57381 0.57602 0.59104 0.60506 0.63864 0.64798 0.66186 0.67802 0.68896 0.71829 0.72971 0.76021 0.77423 0.78617 0.82838 0.85568 0.85885 0.87281 0.87712 0.88519 0.90216 0.91891 0.92398 0.95139 0.95645 0.96570 0.98946 1.01867 1.04234 1.05221 1.05652 1.07062 1.08026 1.11274 1.13570 1.15055 1.17799 1.19331 1.20496 1.22233 1.22874 1.31900 1.33179 1.35188 1.37190 1.39320 1.39850 1.41068 1.44089 1.46290 1.49175 1.54920 1.57471 1.59400 1.62494 1.66327 1.67554 1.71385 1.75976 1.76767 1.83024 1.83876 1.86717 1.87913 1.89650 1.93301 1.93789 1.94078 1.95171 1.99551 1.99858 2.01410 2.02331 2.04506 2.05580 2.07759 2.09199 2.11483 2.12910 2.13705 2.16243 2.21673 2.23795 2.26956 2.30475 2.33463 2.35297 2.41498 2.42940 2.44626 2.45593 2.47756 2.49211 2.52205 2.55011 2.55981 2.57522 2.58883 2.61284 2.61704 2.64541 2.67497 2.69064 2.69956 2.74810 2.77533 2.77659 2.81406 2.85820 2.87831 2.90195 2.92720 2.98253 3.01984 3.05198 3.22058 3.22153 3.26078 3.27463 3.30016 3.36888 3.37821 3.42541 3.43595 3.43887 3.45570 3.59165 4.04102 4.22287 4.25195 4.35075 4.39130 4.49683 4.53680 4.59912 4.62556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C N O H H C H H C H H C C H H H O C H H H -0.110795 -0.217030 -0.148091 0.459497 0.350908 -0.059664 0.183872 0.189946 -0.288744 0.249057 0.240712 -0.166821 -0.302384 0.214501 0.218677 0.202858 -0.323938 -0.202523 0.163012 0.190393 0.156556 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 17 18 C N O C C C C O C -0.110795 -0.217030 0.662315 0.314154 0.201025 0.047681 0.119152 -0.323938 0.307437 1.00000 5.94081651e-01 -1.90274494e+00 6.23850327e-01 7.83951335e+01 -2.39881416e+00 1.09288709e+02 2.45161350e+00 4.79250138e+00 6.53674893e+01 -6.8093 -0.0007 0.0004 0.0007 10.7416 22.0597 62.9656 77.0161 94.2309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.8698 76.7308 94.0361 145.0414 166.4340 206.1657 269.1418 295.4446 330.7399 348.4881 383.7974 443.3840 490.1248 531.1715 632.4725 674.6355 756.6882 852.9630 936.5928 940.0386 967.7512 1013.2027 1027.9187 1048.2041 1071.9127 1135.3661 1169.7055 1189.2185 1195.7092 1219.7407 1244.4219 1262.9654 1284.5779 1346.1194 1363.4139 1424.8043 1471.0136 1488.2190 1495.8572 1501.5587 1508.3577 1530.0139 1603.6077 1713.7759 1735.2967 2918.4404 2989.4079 3043.5802 3073.1062 3092.9442 3119.4010 3163.6200 3170.2999 3201.2816 3206.4491 3273.0361 3792.3551 3.0971 1.8347 2.7301 3.5090 3.3229 1.4410 3.4262 2.3700 3.4247 3.1420 4.3649 2.0225 1.1950 3.3774 2.8196 2.1408 4.2381 2.2701 2.1597 1.4041 1.3587 2.7847 1.9544 1.3378 1.1029 1.6908 1.6987 1.6885 1.4391 1.5906 1.8875 1.3521 1.3441 1.2746 1.6928 1.4878 1.1857 1.0979 1.1183 1.0402 1.0676 1.0949 1.0847 4.1222 8.4548 1.0698 1.0645 1.0346 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