Gaussian 09 GINC-KIMIK2141 EGARCIAP ts EM64L-G09RevD.01 29-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 138.0578 1 1 AuxInfo=1/0/N:1;3;12;16;21;2;6;9;15;20;4;5;7;8;10;11;13;14;17;18;19;22;23;24/rA:24nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,.6157,-.0625;.5114,1.0702,-1.0546;-1.3746,.7375,-.9919;-1.9618,1.1544,-.1623;-1.3903,1.4575,-1.8134;2.6664,.8959,.2227;3.2539,.2135,-.1602;3.1984,1.6926,.303;4.1687,-1.1452,-.8447;4.5005,-1.1506,-1.7475;4.7959,-1.6532,-.3217;.0502,.0835,1.3334;.6376,-.8469,1.3025;.614,.8217,1.9223;-1.2641,-.0906,1.7366;-1.3823,-.5177,3.0963;-.9585,.2317,3.7735;-2.4482,-.6245,3.2872;-.8831,-1.4819,3.242;-1.7386,-.5787,-1.4163;-2.9585,-.5994,-2.1686;-2.8545,-.0092,-3.0857;-3.1301,-1.644,-2.4191;-3.7903,-.2217,-1.5641; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5315.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,11=1,14=-1,18=20,26=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 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 14 12 1 1 16 1 1 16 1 1 12 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 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 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 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 R21 R22 R23 R24 R25 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 21 21 21 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 24 1.1934 1.6871 2.6683 1.4941 2.5111 1.0985 1.0925 1.43 0.9785 0.9614 2.6658 1.7752 0.9619 0.9618 1.1008 1.0998 1.3858 1.4301 1.0954 1.088 1.0954 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|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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 20 20 20 22 22 23 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 21 21 21 21 21 21 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 24 23 24 24 81.4502 155.0023 150.8565 123.5457 85.5818 93.2018 118.2765 107.9823 108.0602 115.9381 112.3178 118.5966 130.0239 45.8959 111.3887 117.3797 70.4599 106.1589 133.8172 113.3199 122.9582 122.0476 106.403 106.4231 105.5949 107.6178 107.9833 114.0817 114.502 94.1264 113.1173 110.5762 106.087 110.59 109.7383 110.097 109.6737 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|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 A45 A46 6 6 7 7 9 9 20 20 -1 -2 174.4974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1575 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 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 4 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 12 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 20 20 20 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 16 21 21 21 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 21 21 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 19 22 23 24 -135.8075 -23.3088 105.5894 -137.6092 -25.1104 103.7877 44.5165 157.0152 -74.0866 -78.6735 71.9871 156.5906 99.5497 -109.7897 -25.1862 -64.6253 49.9849 172.6957 114.6163 -130.7734 -8.0626 -64.3455 50.2647 172.9755 177.3913 74.4959 -50.4163 90.4494 -123.4188 62.6803 -151.1879 -67.3531 78.7787 142.6681 -71.2001 35.3027 46.9482 -54.3415 159.1832 -50.3039 63.2248 -168.5033 -176.1986 65.9713 -59.1522 61.4871 -179.5856 -60.728 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|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 7.00e-02 1.00e-07 1.00e-06 132 144 0.10000e-02 0.10000e-05 F 24 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= 260 RedAO= T EigKep= 1.65D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Berny optimization. saddle point Step number 49 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01165 0.00024 0.00050 0.00078 0.00151 0.00192 0.00342 0.00398 0.00424 0.00440 0.00554 0.00589 0.00809 0.01097 0.01129 0.01496 0.01851 0.01874 0.01935 0.02930 0.03683 0.03953 0.04624 0.05993 0.06105 0.06357 0.07551 0.08229 0.08618 0.08671 0.08723 0.08800 0.09685 0.10055 0.12667 0.13598 0.13851 0.14632 0.16603 0.18208 0.18667 0.19144 0.19467 0.19823 0.21040 0.22589 0.26398 0.28089 0.32866 0.33448 0.33693 0.33894 0.33962 0.33995 0.34793 0.36018 0.36058 0.37209 0.38247 0.41247 0.44486 0.49975 0.55549 0.56182 0.56518 0.93120 2.943452984e-09 -2.09473312e-08 Linear search 1 2 0.00034825 0.00000014 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.27419 3.24821 5.03378 2.84012 4.03377 2.06903 2.06189 2.51765 1.86313 1.82166 4.86509 3.24498 1.81758 1.81815 2.08214 2.07439 2.62128 2.69481 2.07065 2.05669 2.07146 2.70948 2.07122 2.05486 2.06585 1.77354 2.47385 2.66984 2.03313 1.57443 1.67015 1.89948 1.86149 1.99761 1.95472 2.03728 2.01541 2.07762 0.82288 1.82545 1.80741 1.26884 1.86228 2.30138 2.10927 2.18397 2.09729 1.86128 1.85514 1.85704 1.88756 1.90279 1.96875 1.98460 1.84868 1.97615 1.93328 1.85466 1.92897 1.91164 1.91953 1.91471 2.02563 1.91409 1.85342 1.91888 1.92449 1.92527 1.92646 3.10651 3.22351 -2.53211 -0.46800 1.74382 -2.63951 -0.57540 1.63643 0.67089 2.73501 -1.33635 -1.09337 1.15718 3.01704 1.89728 -2.13536 -0.27551 -1.49627 0.53011 2.66847 1.54809 -2.70872 -0.57037 -1.51708 0.50930 2.64765 -1.65653 2.82120 0.47037 1.62115 -2.11571 1.16870 -2.56816 -0.75950 1.78683 2.55282 -1.18404 0.39771 0.51644 -1.12961 2.18732 -0.55223 1.44187 -2.62813 3.06935 1.02276 -1.15547 1.05782 3.13276 -1.07413 1.02945 3.10869 -1.09034 -0.00002 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00001 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 0.00000 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 -0.00011 0.00043 -0.00007 -0.00006 0.00060 0.00000 -0.00001 -0.00017 -0.00004 -0.00001 -0.00028 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00028 0.00027 0.00005 0.00002 -0.00002 -0.00016 -0.00007 -0.00005 0.00013 0.00004 0.00005 0.00009 0.00004 0.00000 0.00009 0.00010 0.00002 0.00007 0.00000 -0.00010 -0.00011 -0.00020 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00050 0.00010 0.00004 0.00009 0.00007 0.00055 0.00060 0.00058 -0.00016 -0.00011 -0.00013 -0.00070 -0.00046 -0.00063 -0.00007 0.00017 0.00000 0.00002 0.00001 -0.00002 0.00029 0.00028 0.00025 -0.00003 -0.00004 -0.00007 0.00002 0.00022 -0.00008 0.00131 0.00078 0.00130 0.00077 0.00115 0.00061 0.00117 0.00063 0.00000 -0.00001 -0.00015 0.00014 0.00001 -0.00001 0.00001 -0.00017 -0.00020 -0.00021 -0.00020 -0.00022 -0.00020 -0.00056 -0.00057 -0.00055 -0.00011 0.00043 -0.00007 -0.00006 0.00060 0.00000 -0.00001 -0.00017 -0.00004 -0.00001 -0.00028 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00028 0.00027 0.00005 0.00002 -0.00002 -0.00016 -0.00007 -0.00005 0.00013 0.00004 0.00005 0.00009 0.00004 0.00000 0.00009 0.00010 0.00002 0.00007 0.00000 -0.00010 -0.00011 -0.00020 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00050 0.00010 0.00004 0.00009 0.00007 0.00055 0.00060 0.00058 -0.00016 -0.00011 -0.00013 -0.00070 -0.00046 -0.00063 -0.00007 0.00017 0.00000 0.00002 0.00001 -0.00002 0.00029 0.00028 0.00025 -0.00003 -0.00004 -0.00007 0.00002 0.00022 -0.00008 0.00131 0.00078 0.00130 0.00077 0.00115 0.00061 0.00117 0.00063 0.00000 -0.00001 -0.00015 0.00014 0.00001 -0.00001 0.00001 -0.00017 -0.00020 -0.00021 -0.00020 -0.00022 -0.00020 -0.00056 -0.00057 -0.00055 2.27408 3.24865 5.03371 2.84006 4.03438 2.06903 2.06188 2.51748 1.86309 1.82165 4.86482 3.24525 1.81758 1.81814 2.08213 2.07438 2.62129 2.69481 2.07065 2.05669 2.07146 2.70952 2.07121 2.05485 2.06585 1.77327 2.47411 2.66989 2.03315 1.57441 1.66998 1.89941 1.86144 1.99774 1.95477 2.03732 2.01550 2.07766 0.82288 1.82554 1.80751 1.26886 1.86234 2.30138 2.10918 2.18386 2.09708 1.86124 1.85514 1.85699 1.88760 1.90280 1.96877 1.98458 1.84876 1.97616 1.93327 1.85466 1.92897 1.91163 1.91953 1.91473 2.02561 1.91405 1.85343 1.91886 1.92450 1.92530 1.92647 3.10601 3.22361 -2.53207 -0.46791 1.74389 -2.63897 -0.57480 1.63700 0.67074 2.73490 -1.33648 -1.09407 1.15673 3.01641 1.89720 -2.13518 -0.27550 -1.49624 0.53012 2.66845 1.54838 -2.70844 -0.57011 -1.51711 0.50925 2.64758 -1.65651 2.82142 0.47029 1.62246 -2.11493 1.17000 -2.56739 -0.75835 1.78745 2.55399 -1.18340 0.39771 0.51642 -1.12976 2.18746 -0.55223 1.44186 -2.62813 3.06918 1.02256 -1.15568 1.05762 3.13255 -1.07434 1.02888 3.10813 -1.09089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001338 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.002228e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 21 21 21 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 24 1.2035 1.7189 2.6638 1.5029 2.1346 1.0949 1.0911 1.3323 0.9859 0.964 2.5745 1.7172 0.9618 0.9621 1.1018 1.0977 1.3871 1.426 1.0957 1.0884 1.0962 1.4338 1.096 1.0874 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 20 20 20 22 22 23 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 21 21 21 21 21 21 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 24 23 24 24 101.6164 141.7409 152.9708 116.4895 90.2084 95.6925 108.8319 106.6553 114.4547 111.9974 116.7273 115.4748 119.0389 47.1474 104.5905 103.557 72.6991 106.7005 131.8596 120.8525 125.132 120.1657 106.6435 106.2915 106.4005 108.1495 109.0217 112.801 113.7092 105.9218 113.225 110.7686 106.2642 110.5218 109.529 109.9807 109.7049 116.0601 109.6694 106.1932 109.9438 110.265 110.31 110.3779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 6 7 9 20 -1 177.9898 -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 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 4 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 12 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 20 20 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 16 21 21 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 21 21 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 19 22 23 -145.0794 -26.8144 99.9138 -151.2329 -32.9679 93.7603 38.4394 156.7044 -76.5674 -62.6453 66.3017 172.8634 108.706 -122.347 -15.7853 -85.7297 30.373 152.8919 88.6988 -155.1985 -32.6796 -86.9223 29.1805 151.6994 -94.9119 161.6428 26.9501 92.885 -121.221 66.9613 -147.1447 -43.516 102.378 146.2658 -67.8403 22.787 29.5896 -64.7218 125.3243 -31.6406 82.6133 -150.5809 175.8607 58.6 -66.2034 60.6088 179.4941 -61.5434 58.983 178.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0107105249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:1;3;12;16;21;2;6;9;15;20;4;5;7;8;10;11;13;14;17;18;19;22;23;24/rA:24nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,.6157,-.0625;.5114,1.0702,-1.0546;-1.3746,.7375,-.9919;-1.9618,1.1544,-.1623;-1.3903,1.4575,-1.8134;2.6664,.8959,.2227;3.2539,.2135,-.1602;3.1985,1.6926,.303;4.1686,-1.1452,-.8447;4.5005,-1.1506,-1.7475;4.7959,-1.6532,-.3217;.0502,.0836,1.3334;.6376,-.8469,1.3025;.6141,.8217,1.9223;-1.2641,-.0906,1.7366;-1.3823,-.5177,3.0963;-.9585,.2317,3.7735;-2.4482,-.6245,3.2872;-.8832,-1.4819,3.242;-1.7386,-.5787,-1.4163;-2.9585,-.5994,-2.1686;-2.8545,-.0093,-3.0857;-3.13,-1.644,-2.4191;-3.7903,-.2216,-1.5641; 0.000000 1.193391 0.000000 1.687111 1.916212 0.000000 2.064014 2.630602 1.098535 0.000000 2.405485 2.083893 1.092537 1.773294 0.000000 2.668305 2.511064 4.222539 4.651338 4.573614 0.000000 3.252178 3.009156 4.731766 5.299901 5.084268 0.978489 0.000000 3.368061 3.074135 4.847873 5.209048 5.058783 0.961429 1.550938 0.000000 4.566814 4.281015 5.856083 6.582996 6.214066 2.749904 1.775175 3.211163 0.000000 5.095159 4.617903 6.217165 7.041829 6.442750 3.381369 2.436023 3.739487 0.961851 0.000000 5.286392 5.129383 6.651278 7.319429 7.083161 3.365848 2.426588 3.759868 0.961823 1.540376 0.000000 1.494065 2.624570 2.804356 2.726132 3.723578 2.955986 3.537158 3.682681 4.818224 5.551584 5.317600 0.000000 2.091380 3.040866 3.438486 3.592687 4.373957 2.884320 3.179508 3.742481 4.143416 4.931225 4.536467 1.100766 0.000000 2.079731 2.988981 3.529063 3.330344 4.286881 2.665774 3.416978 3.171729 4.915281 5.697535 5.352398 1.099805 1.780111 0.000000 2.325062 3.505809 2.853514 2.375410 3.874943 4.325956 4.909498 5.014923 6.106582 6.818636 6.588014 1.385777 2.092109 2.096211 0.000000 3.640392 4.830875 4.276507 3.708103 5.292123 5.162169 5.712655 5.802722 6.836558 7.646612 7.151369 2.349809 2.721413 2.675385 1.430067 0.000000 3.979468 5.116032 4.810150 4.165132 5.736058 5.117534 5.763580 5.608811 7.036410 7.886237 7.309993 2.644548 3.133146 2.499560 2.084713 1.095381 0.000000 4.346386 5.521040 4.617097 3.911496 5.609773 6.153152 6.715699 6.794010 7.818292 8.597024 8.158316 3.249705 3.675621 3.651216 2.022682 1.088043 1.785696 0.000000 4.018740 5.188277 4.805456 4.438731 5.869755 5.231551 5.618252 5.947645 6.506549 7.347693 6.706748 2.639041 2.545084 3.047848 2.084924 1.095435 1.795674 1.785032 0.000000 2.526039 2.812914 1.430000 2.150792 2.103594 4.925905 5.208725 5.699945 5.961820 6.274050 6.712108 3.346514 3.620788 4.317681 3.225598 4.527052 5.310304 4.756921 4.821540 0.000000 3.851341 4.008704 2.383468 2.845143 2.610847 6.292382 6.579473 7.019329 7.269623 7.491262 8.040696 4.667239 5.004209 5.614161 4.287335 5.496418 6.324548 5.479691 5.861809 1.433411 0.000000 4.223762 4.076838 2.670557 3.270677 2.431884 6.499619 6.776535 7.142701 7.459047 7.562447 8.298872 5.289067 5.670334 6.148300 5.078475 6.375171 7.120492 6.415376 6.789287 2.087194 1.095493 0.000000 4.542492 4.742309 3.284812 3.780088 3.607352 6.857740 7.021977 7.654592 7.483214 7.675961 8.198759 5.213402 5.355437 6.240648 4.813014 5.894286 6.825112 5.836602 6.092844 2.019063 1.087794 1.786808 0.000000 4.187709 4.520372 2.661389 2.683661 2.939680 6.791938 7.195956 7.482870 8.044603 8.344760 8.792947 4.820587 5.311735 5.713312 4.158567 5.254057 6.059244 5.049585 5.756564 2.087788 1.095486 1.798924 1.786102 0.000000 1.0755299 0.6142144 0.4552805 -10.59993 -10.59204 -10.55354 -10.48338 -10.47643 -1.32441 -1.31171 -1.27359 -1.25652 -1.23321 -1.03160 -0.99757 -0.91402 -0.90632 -0.82209 -0.76653 -0.76150 -0.75689 -0.74906 -0.73596 -0.73534 -0.72677 -0.69306 -0.66192 -0.65764 -0.64538 -0.63919 -0.63025 -0.62171 -0.59400 -0.57678 -0.57146 -0.54101 -0.52828 -0.51642 -0.50580 -0.19417 -0.11911 -0.06686 -0.04372 -0.03083 -0.02574 -0.01809 -0.00992 -0.00640 0.00206 0.00498 0.01093 0.02046 0.02642 0.03437 0.04008 0.04279 0.04863 0.05587 0.06221 0.07293 0.08275 0.09315 0.10233 0.10745 0.11466 0.11995 0.12994 0.13318 0.13912 0.14283 0.15413 0.15915 0.16231 0.16505 0.17546 0.17752 0.18749 0.19010 0.19669 0.20158 0.20535 0.21089 0.21820 0.22205 0.22828 0.23499 0.24162 0.24736 0.25218 0.25661 0.26808 0.27889 0.28342 0.29598 0.30310 0.30427 0.32833 0.35111 0.37274 0.38858 0.39518 0.44593 0.57540 0.58337 0.61313 0.61712 0.63607 0.64102 0.64510 0.66456 0.68592 0.70030 0.71957 0.74424 0.77168 0.79448 0.83235 0.84812 0.86072 0.87573 0.88262 0.88435 0.90958 0.91096 0.93213 0.94902 0.95010 0.97102 0.97533 0.99231 1.01055 1.01896 1.03749 1.04545 1.06991 1.07539 1.09918 1.11729 1.13075 1.15041 1.16053 1.16909 1.17195 1.19207 1.20704 1.20953 1.23339 1.24357 1.26839 1.28635 1.30289 1.34268 1.35782 1.38944 1.41159 1.43434 1.44360 1.46139 1.49145 1.49883 1.51162 1.54658 1.55741 1.57274 1.57933 1.59758 1.63936 1.65801 1.68377 1.74661 1.76350 1.78254 1.79568 1.81060 1.83694 1.84454 1.84778 1.88111 1.91261 1.91687 1.93105 1.96978 1.97986 1.98388 1.98421 2.01545 2.02045 2.03132 2.04529 2.05841 2.08100 2.08867 2.12392 2.15462 2.19657 2.20131 2.20910 2.23128 2.25813 2.29461 2.36600 2.38623 2.44211 2.48335 2.49013 2.49515 2.50745 2.54221 2.54856 2.55809 2.58240 2.58666 2.59257 2.59635 2.61830 2.62504 2.62827 2.66371 2.66838 2.68556 2.71418 2.73460 2.75167 2.76375 2.77854 2.82654 2.84096 2.86175 2.94184 2.96432 2.98637 3.00485 3.02216 3.07876 3.20371 3.20975 3.22530 3.29056 3.30668 3.35605 3.36266 3.39382 3.41012 3.41753 3.42863 3.43344 3.48335 3.62675 4.05039 4.12302 4.19071 4.24856 4.29040 4.41816 4.49322 4.53810 4.59495 4.66940 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 C N C H H O H H O H H C H H O C H H H O C H H H -0.073448 0.019272 -0.207578 0.258327 0.250086 -0.808934 0.453639 0.390646 -0.779257 0.397238 0.398756 0.136379 0.229429 0.229335 -0.333921 -0.155265 0.163895 0.193787 0.166400 -0.266808 -0.207248 0.168785 0.205470 0.171014 1.00000 1.4087 0.9471 -0.2082 1.7102 -10.7540 -50.8617 -37.5644 -6.7360 0.5262 -0.9321 22.3060 -17.8017 -4.5043 -6.7360 0.5262 -0.9321 153.6611 -1.1031 13.3807 25.3668 -41.6595 -55.2138 -14.1750 -12.0641 -1.4816 10.8096 -723.3752 -248.6395 -845.7085 -206.3702 -114.1496 -8.3860 10.5532 -53.9826 1.0110 -197.8967 -298.4190 -195.6176 58.0622 7.8518 -2.8095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:1;3;12;16;21;2;6;9;15;20;4;5;7;8;10;11;13;14;17;18;19;22;23;24/rA:24nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2311,.6309,.1354;.4736,1.0444,-.7483;-1.7904,.76,-.5763;-2.3117,1.0195,.3509;-1.7723,1.556,-1.3223;2.428,.7731,.066;2.8702,.1461,-.5531;2.8475,1.6315,-.0626;3.5877,-1.0555,-1.5481;3.8282,-.9379,-2.4719;4.2208,-1.6769,-1.1755;-.1678,.0124,1.5037;-.0581,-1.0727,1.3476;.7438,.3998,1.977;-1.332,.343,2.1816;-1.428,-.2692,3.4659;-.5972,.0432,4.1084;-2.3682,.0706,3.896;-1.4382,-1.3612,3.3712;-2.1154,-.458,-1.0074;-1.8258,-.7371,-2.3836;-.7524,-.6132,-2.5673;-2.1199,-1.7703,-2.5519;-2.4009,-.0677,-3.0288; 0.000000 1.203450 0.000000 1.718880 2.288208 0.000000 2.127595 2.994450 1.094883 0.000000 2.314269 2.373813 1.091105 1.838035 0.000000 2.663763 2.134581 4.267007 4.754683 4.492486 0.000000 3.213546 2.566864 4.700876 5.332213 4.912409 0.985926 0.000000 3.243107 2.539762 4.746910 5.211828 4.789019 0.963981 1.564464 0.000000 4.501287 3.840226 5.758885 6.535741 5.966625 2.700788 1.717167 3.158253 0.000000 5.073168 4.260751 6.168051 7.035533 6.237498 3.365912 2.403048 3.656297 0.961822 0.000000 5.183014 4.650755 6.513962 7.230118 6.811004 3.279955 2.352601 3.750978 0.962121 1.543007 0.000000 1.502928 2.558815 2.741873 2.634352 3.597656 3.063258 3.671165 3.763803 4.955582 5.716328 5.412158 0.000000 2.098065 3.026120 3.171907 3.232655 4.120310 3.351135 3.697671 4.212302 4.655876 5.450670 5.003962 1.101821 0.000000 2.096526 2.813515 3.615383 3.516343 4.307305 2.574496 3.314767 3.178480 4.757371 5.576409 5.132329 1.097720 1.790924 0.000000 2.341301 3.512229 2.826602 2.183828 3.733936 4.335629 5.017484 4.915677 6.330059 7.065612 6.795805 1.387123 2.079110 2.086532 0.000000 3.651744 4.806323 4.186843 3.485000 5.135831 5.245414 5.899091 5.860248 7.135546 7.958165 7.445336 2.348994 2.647563 2.716765 1.426034 0.000000 4.032885 5.073064 4.887067 4.244035 5.758621 5.101487 5.810566 5.637835 7.121539 7.990418 7.354655 2.640030 3.026201 2.543205 2.083837 1.095743 0.000000 4.361625 5.531138 4.561850 3.670378 5.458244 6.177879 6.873237 6.731300 8.147396 8.942226 8.496429 3.250942 3.624717 3.670875 2.021739 1.088353 1.783947 0.000000 3.987054 5.139267 4.495155 3.943824 5.536346 5.516086 6.019499 6.254134 7.039389 7.877573 7.266105 2.643605 2.466385 3.131421 2.081142 1.096171 1.795299 1.786230 0.000000 2.458096 3.004452 1.332283 2.016556 2.067133 4.828024 5.042496 5.467020 5.759753 6.140113 6.454509 3.212447 3.186876 4.221026 3.380058 4.529710 5.359759 4.938287 4.521795 0.000000 3.280281 3.336949 2.347152 3.286236 2.527364 5.135810 5.116958 5.730387 5.486927 5.658284 6.237338 4.292102 4.142408 5.187550 4.717164 5.881670 6.653159 6.354565 5.801563 1.433796 0.000000 3.020614 2.749421 2.631951 3.689570 2.700999 4.355587 4.213852 4.926600 4.480120 4.593103 5.272696 4.160052 4.002439 4.890349 4.878715 6.080625 6.709651 6.697217 6.024598 2.077254 1.096041 0.000000 4.068820 4.231042 3.227120 4.030655 3.563329 5.831464 5.706892 6.514906 5.839168 6.006600 6.489028 4.841145 4.465821 5.781092 5.243353 6.240640 7.068698 6.710144 5.976214 2.026761 1.087384 1.791455 0.000000 3.899859 3.834139 2.659532 3.551426 2.438051 5.796886 5.827496 6.263563 6.247622 6.314240 7.061982 5.053443 5.064796 5.930145 5.334784 6.570297 7.362459 6.926318 6.600069 2.078498 1.093201 1.796712 1.790348 0.000000 1.0682111 0.6891321 0.4809226 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 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= 260 RedAO= T EigKep= 1.78D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2952789512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1160176312. 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= 33930 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= 0. 69 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 1.21D-01 8.97D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 2.64D-02 6.98D-02. 69 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 1.31D-03 6.45D-03. 69 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 1.86D-05 8.96D-04. 69 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 1.56D-07 7.06D-05. 69 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 8.93D-10 4.70D-06. 61 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 4.90D-12 2.56D-07. 17 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 4.14D-14 1.94D-08. 1 vectors produced by pass 8 Test12= 1.20D-14 1.33D-09 XBig12= 3.26D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 493 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 102.247 5.772 80.644 0.626 -4.062 90.555 5.54234808e-01 3.72613313e-01 -8.19156009e-02 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 22 23 24 6 7 6 1 1 8 1 1 8 1 1 6 1 1 8 6 1 1 1 8 6 1 1 1 -0.001859232 -0.004366461 0.000395621 -0.001976987 -0.001996225 -0.002606653 -0.020995709 -0.038702133 -0.024257356 0.001067237 -0.003003965 0.005648689 0.002420638 0.002667940 -0.000885476 0.000201090 0.000773616 0.000197444 -0.000340953 -0.000311877 -0.000212288 0.000032963 -0.000175575 0.000006364 0.000600742 0.000256093 0.000107310 -0.000324123 -0.000101798 0.000025514 -0.000185527 -0.000041098 -0.000040408 -0.001230755 -0.001627293 -0.000087963 -0.000582310 0.000081330 -0.000839243 -0.000066586 0.000238776 0.000097653 -0.000070656 0.001492493 0.001856242 0.000634827 0.000474329 -0.001626085 0.000109809 0.000042636 0.000384394 -0.000031332 -0.000144308 -0.000112100 -0.000139926 -0.000035161 0.000000853 0.023141437 0.041163043 0.023803175 -0.000727811 0.004859128 -0.001021848 -0.000513279 -0.000375187 -0.000452830 0.000732564 -0.000292897 0.000415861 0.000103880 -0.000875403 -0.000796870 0.041163043 0.008708894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.106115531818 -554.106142655369 -0.000027123551 -554.106143800770 -0.000001145401 -554.106144446560 -0.000000645790 -554.106144500364 -0.000000053804 -554.106144509140 -0.000000008776 -554.106144510679 -0.000000001539 -554.106144511014 -0.000000000335 -554.106144511053 -0.000000000039 -554.106144511062 -0.000000000008 -554.106144511 10 5.491855412960e+02 -2.420032293989e+03 7.484117597201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1160394568. IVT= 226078 IEndB= 226078 NGot= 2952790016 MDV= 1801285109 LenX= 1801285109 LenY= 1801217068 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT30279.400S 2024-12-29T12:14:34.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 21 C N C O O C O C O C -0.073448 0.019272 0.300835 0.035352 0.016737 0.595143 -0.333921 0.368817 -0.266808 0.338021 1.00000 -10.56939 -10.54859 -10.53684 -10.49254 -10.46921 -1.35290 -1.30610 -1.27775 -1.26497 -1.22325 -1.01887 -0.99858 -0.90808 -0.89696 -0.80241 -0.78169 -0.77685 -0.76125 -0.75834 -0.74269 -0.73061 -0.71597 -0.69299 -0.66093 -0.64924 -0.63833 -0.63574 -0.63180 -0.61457 -0.60533 -0.58539 -0.56777 -0.56039 -0.55795 -0.51670 -0.49733 -0.20955 -0.10308 -0.05197 -0.03621 -0.02932 -0.02225 -0.00994 -0.00538 -0.00193 -0.00030 0.00560 0.01097 0.01901 0.02561 0.02804 0.04174 0.04901 0.05664 0.05888 0.07484 0.07670 0.08107 0.08867 0.09660 0.10312 0.11193 0.11811 0.12762 0.13484 0.13687 0.14915 0.15880 0.16156 0.16726 0.16990 0.17319 0.18348 0.18594 0.19094 0.19799 0.19970 0.20734 0.21953 0.22085 0.22291 0.23259 0.23523 0.23921 0.25373 0.25973 0.26665 0.27199 0.27714 0.29026 0.30126 0.30892 0.31061 0.33721 0.35904 0.37128 0.39080 0.39841 0.44381 0.57550 0.59120 0.61525 0.62581 0.62722 0.64542 0.65599 0.67280 0.68974 0.69089 0.73123 0.75760 0.77597 0.81396 0.83889 0.87190 0.88279 0.89376 0.89545 0.90323 0.91893 0.93157 0.93961 0.95991 0.97421 0.97893 0.99379 1.00648 1.01801 1.02796 1.04466 1.05798 1.06360 1.07538 1.09414 1.10366 1.11398 1.13106 1.14446 1.15693 1.17544 1.19783 1.20722 1.22296 1.22757 1.24650 1.26836 1.29089 1.30867 1.32530 1.37561 1.40605 1.41359 1.42749 1.44666 1.46589 1.47414 1.48824 1.51301 1.52869 1.55320 1.56974 1.59118 1.61863 1.62818 1.67129 1.69744 1.71112 1.72478 1.75932 1.80068 1.83704 1.84537 1.86897 1.88734 1.90393 1.93327 1.94579 1.97678 1.98259 1.98878 2.00904 2.02381 2.02770 2.03913 2.04321 2.07084 2.08244 2.09147 2.09709 2.12658 2.16998 2.18362 2.19101 2.24373 2.28872 2.31545 2.33850 2.35682 2.40382 2.40993 2.45500 2.47730 2.47924 2.50339 2.51346 2.54150 2.54457 2.55778 2.56867 2.58999 2.60204 2.60939 2.62127 2.62235 2.64944 2.66079 2.70020 2.71653 2.73545 2.75151 2.77902 2.80065 2.82985 2.85364 2.91269 2.93202 2.96639 2.99294 2.99821 3.02622 3.08144 3.19995 3.22077 3.27741 3.28787 3.29781 3.37198 3.37706 3.39122 3.39803 3.42458 3.43877 3.45239 3.47319 3.62138 4.05547 4.13195 4.22331 4.27583 4.29048 4.40908 4.50474 4.53485 4.56830 4.63960 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 C N C H H O H H O H H C H H O C H H H O C H H H -0.205662 0.021187 -0.131450 0.268280 0.209417 -0.715330 0.479782 0.408715 -0.783312 0.401098 0.404890 0.110320 0.203914 0.220832 -0.338048 -0.181967 0.165027 0.192988 0.162144 -0.201993 -0.262037 0.175548 0.207243 0.188412 1.00000 1.04523602e+00 -1.09712696e-01 -7.95007459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6567 -0.2789 -2.0207 3.3495 -23.2097 -50.8694 -31.5971 -5.7447 -8.0006 1.5694 12.0157 -15.6440 3.6283 -5.7447 -8.0006 1.5694 148.3583 -12.4435 -10.8718 29.7398 -24.2016 -63.6885 3.4056 -22.6162 -14.1989 13.4563 -808.6939 -229.6123 -942.8465 -144.4503 -85.9672 15.0701 -40.1555 20.6644 -26.2134 -154.4282 -247.8519 -236.5284 44.8674 37.7886 -4.5919 0 -554.1061445 8.2E-9 7.262E-6 8.9333712,-11.6309219,2.6975507,-4.2710682,-5.9482602,1.1668418 C01 [X(C5H14N1O4)] 1.2297611 -0.1980729 -0.9427122 0.000013390 -0.000006303 -0.000016218 -0.000012049 -0.000005405 0.000016476 -0.000003269 -0.000016278 -0.000006786 -0.000006751 -0.000008879 0.000001267 -0.000000759 -0.000003778 0.000001016 -0.000009402 0.000006045 -0.000001183 -0.000001137 0.000009775 0.000006159 -0.000008029 0.000009827 0.000006134 0.000001281 0.000013605 -0.000000055 0.000004224 0.000015107 -0.000001085 0.000004346 0.000015131 -0.000001435 0.000004387 0.000000282 -0.000003537 0.000002921 -0.000000293 -0.000003444 -0.000005086 -0.000000516 -0.000001202 0.000000460 -0.000007428 0.000004544 -0.000002983 -0.000010050 -0.000001504 -0.000001859 -0.000009500 -0.000000103 -0.000001379 -0.000012479 -0.000000087 0.000003060 -0.000010469 -0.000003164 0.000005816 0.000017312 0.000012109 0.000003163 0.000002077 -0.000003993 0.000002908 0.000004587 0.000001508 0.000007033 -0.000000434 -0.000003990 -0.000000287 -0.000001935 -0.000001427 138.0578 AuxInfo=1/0/N:1;3;12;16;21;2;6;9;15;20;4;5;7;8;10;11;13;14;17;18;19;22;23;24/rA:24nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2311,.6309,.1354;.4736,1.0444,-.7483;-1.7904,.76,-.5763;-2.3118,1.0195,.3509;-1.7723,1.556,-1.3223;2.428,.7731,.066;2.8702,.1461,-.5531;2.8475,1.6315,-.0626;3.5877,-1.0555,-1.5481;3.8282,-.9379,-2.4719;4.2208,-1.6769,-1.1755;-.1678,.0124,1.5037;-.0581,-1.0727,1.3476;.7438,.3998,1.977;-1.332,.343,2.1816;-1.428,-.2692,3.4659;-.5972,.0432,4.1084;-2.3682,.0706,3.896;-1.4382,-1.3612,3.3712;-2.1154,-.458,-1.0074;-1.8258,-.7371,-2.3836;-.7524,-.6132,-2.5673;-2.1199,-1.7703,-2.5519;-2.4009,-.0677,-3.0288; Gaussian 09 GINC-KIMIK2141 EGARCIAP ts 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 0 0 0 138.0578 AuxInfo=1/0/N:1;3;12;16;21;2;6;9;15;20;4;5;7;8;10;11;13;14;17;18;19;22;23;24/rA:24nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2311,.6309,.1354;.4736,1.0444,-.7483;-1.7904,.76,-.5763;-2.3117,1.0195,.3509;-1.7723,1.556,-1.3223;2.428,.7731,.066;2.8702,.1461,-.5531;2.8475,1.6315,-.0626;3.5877,-1.0555,-1.5481;3.8282,-.9379,-2.4719;4.2208,-1.6769,-1.1755;-.1678,.0124,1.5037;-.0581,-1.0727,1.3476;.7438,.3998,1.977;-1.332,.343,2.1816;-1.428,-.2692,3.4659;-.5972,.0432,4.1084;-2.3682,.0706,3.896;-1.4382,-1.3612,3.3712;-2.1154,-.458,-1.0074;-1.8258,-.7371,-2.3836;-.7524,-.6132,-2.5673;-2.1199,-1.7703,-2.5519;-2.4009,-.0677,-3.0288; ts 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 22 23 24 12 14 12 1 1 16 1 1 16 1 1 12 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 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 1 1 0 0 1 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -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-5316.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 21 21 21 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 24 1.2035 1.7189 2.6638 1.5029 2.1346 1.0949 1.0911 1.3323 0.9859 0.964 2.5745 1.7172 0.9618 0.9621 1.1018 1.0977 1.3871 1.426 1.0957 1.0884 1.0962 1.4338 1.096 1.0874 1.0932 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 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 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 20 20 20 22 22 23 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 21 21 21 21 21 21 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 24 23 24 24 101.6164 141.7409 152.9708 116.4895 90.2084 95.6925 108.8319 106.6553 114.4547 111.9974 116.7273 115.4748 119.0389 47.1474 104.5905 103.557 72.6991 106.7005 131.8596 120.8525 125.132 120.1657 106.6435 106.2915 106.4005 108.1495 109.0217 112.801 113.7092 105.9218 113.225 110.7686 106.2642 110.5218 109.529 109.9807 109.7049 116.0601 109.6694 106.1932 109.9438 110.265 110.31 110.3779 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|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 A45 A46 6 6 7 7 9 9 20 20 -1 -2 177.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.6938 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 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 4 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 12 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 20 20 20 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 16 21 21 21 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 21 21 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 19 22 23 24 -145.0794 -26.8144 99.9138 -151.2329 -32.9679 93.7603 38.4394 156.7044 -76.5674 -62.6453 66.3017 172.8634 108.706 -122.347 -15.7853 -85.7297 30.373 152.8919 88.6988 -155.1985 -32.6796 -86.9223 29.1805 151.6994 -94.9119 161.6428 26.9501 92.885 -121.221 66.9613 -147.1447 -43.516 102.378 146.2658 -67.8403 22.787 29.5896 -64.7218 125.3243 -31.6406 82.6133 -150.5809 175.8607 58.6 -66.2034 60.6088 179.4941 -61.5434 58.983 178.115 -62.4719 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|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 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.00637 0.00028 0.00054 0.00071 0.00178 0.00210 0.00322 0.00368 0.00381 0.00442 0.00476 0.00571 0.00731 0.01120 0.01385 0.01596 0.01811 0.02043 0.02180 0.02996 0.03696 0.04309 0.04987 0.05861 0.06199 0.06710 0.07985 0.08381 0.08550 0.08621 0.08635 0.08733 0.10022 0.10878 0.12907 0.13786 0.13845 0.14893 0.16816 0.18341 0.19017 0.19254 0.19454 0.19937 0.22688 0.24396 0.27351 0.29947 0.32412 0.33797 0.33822 0.33881 0.34535 0.34689 0.35342 0.35924 0.36266 0.38027 0.38755 0.44219 0.47503 0.52601 0.55229 0.55544 0.56472 0.85594 R5 R2 A2 R12 R3 1 0.65168 0.41927 0.24143 0.21353 0.20668 A1 A6 R11 D26 R8 Angle between quadratic step and forces= 79.39 degrees. 1 2 0.00037490 0.00000007 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.27419 3.24821 5.03378 2.84012 4.03377 2.06903 2.06189 2.51765 1.86313 1.82166 4.86509 3.24498 1.81758 1.81815 2.08214 2.07439 2.62128 2.69481 2.07065 2.05669 2.07146 2.70948 2.07122 2.05486 2.06585 1.77354 2.47385 2.66984 2.03313 1.57443 1.67015 1.89948 1.86149 1.99761 1.95472 2.03728 2.01541 2.07762 0.82288 1.82545 1.80741 1.26884 1.86228 2.30138 2.10927 2.18397 2.09729 1.86128 1.85514 1.85704 1.88756 1.90279 1.96875 1.98460 1.84868 1.97615 1.93328 1.85466 1.92897 1.91164 1.91953 1.91471 2.02563 1.91409 1.85342 1.91888 1.92449 1.92527 1.92646 3.10651 3.22351 -2.53211 -0.46800 1.74382 -2.63951 -0.57540 1.63643 0.67089 2.73501 -1.33635 -1.09337 1.15718 3.01704 1.89728 -2.13536 -0.27551 -1.49627 0.53011 2.66847 1.54809 -2.70872 -0.57037 -1.51708 0.50930 2.64765 -1.65653 2.82120 0.47037 1.62115 -2.11571 1.16870 -2.56816 -0.75950 1.78683 2.55282 -1.18404 0.39771 0.51644 -1.12961 2.18732 -0.55223 1.44187 -2.62813 3.06935 1.02276 -1.15547 1.05782 3.13276 -1.07413 1.02945 3.10869 -1.09034 -0.00002 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00001 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 0.00000 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 -0.00008 0.00032 -0.00010 -0.00004 0.00040 0.00001 -0.00001 -0.00012 -0.00003 -0.00001 -0.00053 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00016 0.00015 0.00008 0.00002 -0.00006 -0.00011 -0.00008 -0.00002 0.00009 0.00003 0.00005 0.00010 0.00002 0.00003 0.00014 0.00002 0.00005 0.00004 -0.00013 0.00005 0.00001 -0.00010 -0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00001 0.00000 0.00014 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00023 0.00004 -0.00002 0.00000 -0.00001 0.00043 0.00046 0.00045 -0.00015 -0.00013 -0.00014 -0.00075 -0.00055 -0.00049 -0.00023 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00018 0.00016 0.00015 -0.00009 -0.00012 -0.00013 0.00003 0.00016 -0.00006 0.00025 0.00012 0.00020 0.00008 0.00010 -0.00002 0.00025 0.00013 -0.00003 -0.00008 -0.00035 -0.00003 0.00005 0.00001 0.00004 -0.00027 -0.00029 -0.00032 -0.00013 -0.00014 -0.00013 -0.00062 -0.00063 -0.00061 -0.00008 0.00032 -0.00010 -0.00004 0.00040 0.00001 -0.00001 -0.00012 -0.00003 -0.00001 -0.00053 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00016 0.00015 0.00008 0.00002 -0.00006 -0.00011 -0.00008 -0.00002 0.00009 0.00003 0.00005 0.00010 0.00002 0.00003 0.00014 0.00002 0.00005 0.00004 -0.00013 0.00005 0.00001 -0.00010 -0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00001 0.00000 0.00014 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00023 0.00004 -0.00003 0.00000 -0.00001 0.00043 0.00046 0.00045 -0.00015 -0.00013 -0.00014 -0.00075 -0.00055 -0.00049 -0.00023 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00018 0.00016 0.00015 -0.00009 -0.00012 -0.00013 0.00003 0.00016 -0.00006 0.00025 0.00012 0.00020 0.00008 0.00010 -0.00002 0.00025 0.00013 -0.00003 -0.00008 -0.00035 -0.00003 0.00005 0.00001 0.00004 -0.00027 -0.00029 -0.00032 -0.00013 -0.00014 -0.00013 -0.00062 -0.00063 -0.00061 2.27411 3.24853 5.03368 2.84008 4.03418 2.06903 2.06188 2.51753 1.86310 1.82165 4.86456 3.24512 1.81758 1.81814 2.08213 2.07438 2.62129 2.69481 2.07065 2.05669 2.07146 2.70951 2.07122 2.05485 2.06585 1.77338 2.47399 2.66993 2.03315 1.57437 1.67004 1.89940 1.86146 1.99770 1.95475 2.03732 2.01552 2.07764 0.82290 1.82559 1.80743 1.26889 1.86232 2.30126 2.10932 2.18397 2.09719 1.86126 1.85513 1.85698 1.88760 1.90280 1.96876 1.98460 1.84883 1.97616 1.93328 1.85466 1.92897 1.91163 1.91952 1.91473 2.02561 1.91405 1.85344 1.91886 1.92450 1.92530 1.92647 3.10628 3.22355 -2.53214 -0.46800 1.74382 -2.63908 -0.57494 1.63688 0.67074 2.73488 -1.33649 -1.09412 1.15663 3.01654 1.89705 -2.13539 -0.27547 -1.49626 0.53009 2.66844 1.54827 -2.70856 -0.57022 -1.51717 0.50918 2.64753 -1.65650 2.82135 0.47031 1.62139 -2.11558 1.16890 -2.56808 -0.75939 1.78682 2.55307 -1.18391 0.39768 0.51636 -1.12996 2.18729 -0.55219 1.44189 -2.62810 3.06908 1.02247 -1.15578 1.05769 3.13262 -1.07426 1.02882 3.10807 -1.09096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001609 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.213768e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 21 21 21 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 24 1.2035 1.7189 2.6638 1.5029 2.1346 1.0949 1.0911 1.3323 0.9859 0.964 2.5745 1.7172 0.9618 0.9621 1.1018 1.0977 1.3871 1.426 1.0957 1.0884 1.0962 1.4338 1.096 1.0874 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 20 20 20 22 22 23 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 21 21 21 21 21 21 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 24 23 24 24 101.6164 141.7409 152.9708 116.4895 90.2084 95.6925 108.8319 106.6553 114.4547 111.9974 116.7273 115.4748 119.0389 47.1474 104.5905 103.557 72.6991 106.7005 131.8596 120.8525 125.132 120.1657 106.6435 106.2915 106.4005 108.1495 109.0217 112.801 113.7092 105.9218 113.225 110.7686 106.2642 110.5218 109.529 109.9807 109.7049 116.0601 109.6694 106.1932 109.9438 110.265 110.31 110.3779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 6 7 9 20 -1 177.9898 -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 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 4 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 12 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 20 20 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 16 21 21 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 21 21 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 19 22 23 -145.0794 -26.8144 99.9138 -151.2329 -32.9679 93.7603 38.4394 156.7044 -76.5674 -62.6453 66.3017 172.8634 108.706 -122.347 -15.7853 -85.7297 30.373 152.8919 88.6988 -155.1985 -32.6796 -86.9223 29.1805 151.6994 -94.9119 161.6428 26.9501 92.885 -121.221 66.9613 -147.1447 -43.516 102.378 146.2658 -67.8403 22.787 29.5896 -64.7218 125.3243 -31.6406 82.6133 -150.5809 175.8607 58.6 -66.2034 60.6088 179.4941 -61.5434 58.983 178.115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 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 -0.0113344735 0.000000 1.203450 0.000000 1.718880 2.288208 0.000000 2.127595 2.994450 1.094883 0.000000 2.314269 2.373813 1.091105 1.838035 0.000000 2.663763 2.134581 4.267007 4.754683 4.492486 0.000000 3.213546 2.566864 4.700876 5.332213 4.912409 0.985926 0.000000 3.243107 2.539762 4.746910 5.211828 4.789019 0.963981 1.564464 0.000000 4.501287 3.840226 5.758885 6.535741 5.966625 2.700788 1.717167 3.158253 0.000000 5.073168 4.260751 6.168051 7.035533 6.237498 3.365912 2.403048 3.656297 0.961822 0.000000 5.183014 4.650755 6.513962 7.230118 6.811004 3.279955 2.352601 3.750978 0.962121 1.543007 0.000000 1.502928 2.558815 2.741873 2.634352 3.597656 3.063258 3.671165 3.763803 4.955582 5.716328 5.412158 0.000000 2.098065 3.026120 3.171907 3.232655 4.120310 3.351135 3.697671 4.212302 4.655876 5.450670 5.003962 1.101821 0.000000 2.096526 2.813515 3.615383 3.516343 4.307305 2.574496 3.314767 3.178480 4.757371 5.576409 5.132329 1.097720 1.790924 0.000000 2.341301 3.512229 2.826602 2.183828 3.733936 4.335629 5.017484 4.915677 6.330059 7.065612 6.795805 1.387123 2.079110 2.086532 0.000000 3.651744 4.806323 4.186843 3.485000 5.135831 5.245414 5.899091 5.860248 7.135546 7.958165 7.445336 2.348994 2.647563 2.716765 1.426034 0.000000 4.032885 5.073064 4.887067 4.244035 5.758621 5.101487 5.810566 5.637835 7.121539 7.990418 7.354655 2.640030 3.026201 2.543205 2.083837 1.095743 0.000000 4.361625 5.531138 4.561850 3.670378 5.458244 6.177879 6.873237 6.731300 8.147396 8.942226 8.496429 3.250942 3.624717 3.670875 2.021739 1.088353 1.783947 0.000000 3.987054 5.139267 4.495155 3.943824 5.536346 5.516086 6.019499 6.254134 7.039389 7.877573 7.266105 2.643605 2.466385 3.131421 2.081142 1.096171 1.795299 1.786230 0.000000 2.458096 3.004452 1.332283 2.016556 2.067133 4.828024 5.042496 5.467020 5.759753 6.140113 6.454509 3.212447 3.186876 4.221026 3.380058 4.529710 5.359759 4.938287 4.521795 0.000000 3.280281 3.336949 2.347152 3.286236 2.527364 5.135810 5.116958 5.730387 5.486927 5.658284 6.237338 4.292102 4.142408 5.187550 4.717164 5.881670 6.653159 6.354565 5.801563 1.433796 0.000000 3.020614 2.749421 2.631951 3.689570 2.700999 4.355587 4.213852 4.926600 4.480120 4.593103 5.272696 4.160052 4.002439 4.890349 4.878715 6.080625 6.709651 6.697217 6.024598 2.077254 1.096041 0.000000 4.068820 4.231042 3.227120 4.030655 3.563329 5.831464 5.706892 6.514906 5.839168 6.006600 6.489028 4.841145 4.465821 5.781092 5.243353 6.240640 7.068698 6.710144 5.976214 2.026761 1.087384 1.791455 0.000000 3.899859 3.834139 2.659532 3.551426 2.438051 5.796886 5.827496 6.263563 6.247622 6.314240 7.061982 5.053443 5.064796 5.930145 5.334784 6.570297 7.362459 6.926318 6.600069 2.078498 1.093201 1.796712 1.790348 0.000000 1.0682111 0.6891321 0.4809226 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= 260 RedAO= T EigKep= 1.78D-05 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -554.106144511059 -554.106144511 1 5.491855409461e+02 -2.420032294559e+03 7.484117606400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1160394568. IVT= 226078 IEndB= 226078 NGot= 2952790016 MDV= 1801285109 LenX= 1801285109 LenY= 1801217068 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 2952789512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1160176312. 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= 33930 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= 1.20D-14 1.33D-09 XBig12= 6.77D+01 6.20D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.12D+01 6.04D-01. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 2.71D-01 6.45D-02. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 2.49D-03 8.06D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 1.71D-05 6.43D-04. 72 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 8.56D-08 3.36D-05. 58 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 4.11D-10 1.68D-06. 11 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 1.86D-12 1.29D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 1.33D-09 XBig12= 2.21D-14 1.75D-08. 2 vectors produced by pass 9 Test12= 1.20D-14 1.33D-09 XBig12= 1.49D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 506 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.821 7.403 73.414 3.629 1.627 95.521 128.972 10.217 82.716 -0.410 -1.831 91.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2847.200S 2024-12-29T12:18:33.000 -10.56939 -10.54859 -10.53684 -10.49254 -10.46921 -1.35290 -1.30610 -1.27775 -1.26497 -1.22325 -1.01887 -0.99858 -0.90808 -0.89696 -0.80241 -0.78169 -0.77685 -0.76125 -0.75834 -0.74269 -0.73061 -0.71597 -0.69299 -0.66093 -0.64924 -0.63833 -0.63574 -0.63180 -0.61457 -0.60533 -0.58539 -0.56777 -0.56039 -0.55795 -0.51670 -0.49733 -0.20955 -0.10308 -0.05197 -0.03621 -0.02932 -0.02225 -0.00994 -0.00538 -0.00193 -0.00030 0.00560 0.01097 0.01901 0.02561 0.02804 0.04174 0.04901 0.05664 0.05888 0.07484 0.07670 0.08107 0.08867 0.09660 0.10312 0.11193 0.11811 0.12762 0.13484 0.13687 0.14915 0.15880 0.16156 0.16726 0.16990 0.17319 0.18348 0.18594 0.19094 0.19799 0.19970 0.20734 0.21953 0.22085 0.22291 0.23259 0.23523 0.23921 0.25373 0.25973 0.26665 0.27199 0.27714 0.29026 0.30126 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2.70020 2.71653 2.73545 2.75151 2.77902 2.80065 2.82985 2.85364 2.91269 2.93202 2.96639 2.99294 2.99821 3.02622 3.08144 3.19995 3.22077 3.27741 3.28787 3.29781 3.37198 3.37706 3.39122 3.39803 3.42458 3.43877 3.45239 3.47319 3.62138 4.05547 4.13195 4.22331 4.27583 4.29048 4.40908 4.50474 4.53485 4.56830 4.63960 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 C N C H H O H H O H H C H H O C H H H O C H H H -0.205662 0.021187 -0.131450 0.268280 0.209417 -0.715330 0.479782 0.408715 -0.783312 0.401098 0.404890 0.110320 0.203914 0.220832 -0.338048 -0.181966 0.165027 0.192988 0.162144 -0.201993 -0.262037 0.175548 0.207243 0.188412 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 21 C N C O O C O C O C -0.205662 0.021187 0.346248 0.173168 0.022676 0.535066 -0.338048 0.338193 -0.201993 0.309166 1.00000 1.04523512e+00 -1.09712370e-01 -7.95007314e-01 1.24821485e+02 7.40308518e+00 7.34144156e+01 3.62887372e+00 1.62732286e+00 9.55211655e+01 -159.5591 -0.0010 -0.0008 -0.0003 4.1306 9.5951 17.9623 20.8736 29.4376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -159.5463 19.9949 29.1768 48.7207 67.9144 76.7134 106.6955 117.6003 128.3193 142.2278 182.4526 194.1195 205.4416 251.4126 277.4686 289.1556 298.4932 314.5371 397.0427 447.6993 452.0002 497.4484 514.5482 588.3573 602.0807 907.9123 914.9970 952.0766 1002.3704 1020.8067 1036.4119 1181.5275 1187.7430 1188.8789 1190.2750 1249.0540 1258.4162 1287.7282 1310.2164 1336.6820 1400.0906 1482.4801 1486.8631 1497.9854 1501.5948 1505.7889 1508.1909 1521.5419 1529.8144 1639.6286 1669.7704 2031.5443 3018.2762 3048.6164 3058.6746 3092.7783 3096.1700 3128.4534 3151.3469 3197.3718 3205.7352 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