Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 18 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 112.08500000000001 0 2 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0692,-2.9195,-.8996;.1192,-2.5522,.4314;-.7462,-2.9131,1.0097;1.0527,-2.8617,.9278;.0696,-1.0301,.2993;1.2515,-.2976,.1265;-1.1628,-.3658,.2421;1.2011,1.0849,-.0346;2.2091,-.8114,.1331;-1.2058,1.0168,.0808;-2.0849,-.9327,.3388;-.0263,1.7658,-.0564;2.1255,1.6456,-.1492;-2.167,1.5244,.0565;-.0759,3.2673,-.2;-.9947,3.592,-.6992;-.0509,3.7529,.7846;.7793,3.644,-.7703; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-77617.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 7/30=1/1,2,3,16 1/14=-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 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 (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 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3816 1.1017 1.1016 1.5285 1.4012 1.4013 1.3928 1.0868 1.3927 1.0867 1.4038 1.0872 1.4039 1.0872 1.5091 1.0949 1.0981 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 112.9641 112.9607 100.3876 109.6972 110.2471 110.2543 120.2561 120.2731 119.2737 120.1795 119.6855 120.1292 120.1665 119.6942 120.1333 120.9892 119.562 119.4483 121.0014 119.5601 119.4381 118.3143 120.8491 120.8285 111.4734 110.7271 111.4869 107.2601 108.4196 107.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 -87.2939 87.568 153.3396 -31.7985 32.0718 -153.0663 178.0352 -2.846 3.1222 -177.759 -178.0376 2.8481 -3.1254 177.7603 -1.39 178.8563 179.4951 -0.2585 1.3972 -178.8478 -179.4924 0.2625 -0.3623 178.6147 179.3916 -1.6313 0.3587 -178.6186 -179.3966 1.6261 150.7336 -89.9414 29.4179 -30.3152 89.0099 -151.6309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 0.10000e-02 0.10000e-05 F 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 153 RedAO= T EigKep= 4.44D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Berny optimization. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00634 0.01380 0.01504 0.02024 0.02083 0.02096 0.02123 0.02133 0.02143 0.02353 0.06978 0.07175 0.07218 0.08195 0.13227 0.15943 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16095 0.17435 0.21991 0.22874 0.24165 0.24891 0.24998 0.29213 0.31577 0.33342 0.33501 0.33952 0.34255 0.34261 0.35137 0.35183 0.35192 0.35234 0.41435 0.41787 0.45159 0.45288 0.45918 0.47278 0.49165 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60917 2.08290 2.08287 2.88831 2.64661 2.64665 2.63179 2.05372 2.63169 2.05364 2.65175 2.05471 2.65196 2.05480 2.85229 2.06923 2.07529 2.06918 1.97080 1.97078 1.76018 1.91249 1.92229 1.92232 2.09915 2.09950 2.08118 2.09799 2.08828 2.09685 2.09775 2.08849 2.09688 2.11168 2.08678 2.08472 2.11190 2.08680 2.08447 2.06465 2.10941 2.10899 1.94572 1.93411 1.94598 1.87214 1.89018 1.87246 -1.52536 1.52771 2.67193 -0.55819 0.56053 -2.66958 3.10655 -0.04695 0.05255 -3.10095 -3.10657 0.04695 -0.05259 3.10093 -0.02331 3.12365 3.13025 -0.00598 0.02341 -3.12359 -3.13017 0.00602 -0.00630 3.11783 3.12993 -0.02913 0.00625 -3.11788 -3.12995 0.02911 2.62991 -1.56941 0.51503 -0.52960 1.55427 -2.64448 -0.00002 0.00000 0.00000 0.00003 -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 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00007 -0.00001 -0.00007 -0.00002 -0.00006 -0.00001 0.00007 0.00003 0.00001 -0.00003 -0.00006 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00008 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00014 -0.00019 -0.00014 -0.00018 -0.00016 -0.00021 0.00004 0.00000 0.00009 0.00004 -0.00004 0.00000 -0.00009 -0.00004 -0.00003 -0.00005 0.00002 0.00000 0.00003 0.00004 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00015 0.00014 0.00012 0.00014 0.00013 0.00011 -0.00006 -0.00001 -0.00001 0.00011 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00006 -0.00004 -0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00001 -0.00021 -0.00020 -0.00021 -0.00020 -0.00022 -0.00021 0.00011 0.00002 0.00010 0.00001 -0.00011 -0.00002 -0.00010 -0.00001 -0.00004 -0.00007 0.00005 0.00002 0.00003 0.00006 -0.00005 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00019 0.00017 0.00013 0.00018 0.00015 0.00012 2.60910 2.08289 2.08286 2.88842 2.64660 2.64664 2.63180 2.05372 2.63170 2.05364 2.65175 2.05471 2.65196 2.05479 2.85229 2.06922 2.07530 2.06917 1.97080 1.97078 1.76021 1.91255 1.92225 1.92227 2.09917 2.09947 2.08120 2.09797 2.08832 2.09683 2.09774 2.08852 2.09686 2.11168 2.08677 2.08472 2.11190 2.08679 2.08448 2.06465 2.10941 2.10899 1.94572 1.93407 1.94597 1.87214 1.89024 1.87245 -1.52557 1.52751 2.67172 -0.55838 0.56031 -2.66979 3.10665 -0.04693 0.05265 -3.10094 -3.10668 0.04693 -0.05269 3.10092 -0.02335 3.12358 3.13029 -0.00596 0.02344 -3.12353 -3.13022 0.00599 -0.00632 3.11779 3.12994 -0.02914 0.00627 -3.11784 -3.12995 0.02912 2.63010 -1.56924 0.51516 -0.52942 1.55442 -2.64436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000423 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.471407e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3807 1.1022 1.1022 1.5284 1.4005 1.4005 1.3927 1.0868 1.3926 1.0867 1.4032 1.0873 1.4034 1.0874 1.5094 1.095 1.0982 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 112.9183 112.9174 100.851 109.5777 110.1394 110.1406 120.2727 120.2928 119.2427 120.2058 119.6497 120.1409 120.1925 119.6618 120.1421 120.9901 119.5636 119.4456 121.0028 119.565 119.4314 118.2959 120.8605 120.836 111.4816 110.8162 111.4965 107.2659 108.2994 107.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 -87.3967 87.5315 153.0901 -31.9817 32.116 -152.9558 177.992 -2.6902 3.0108 -177.6714 -177.9933 2.6901 -3.0131 177.6703 -1.3357 178.972 179.3499 -0.3425 1.3411 -178.9684 -179.3457 0.3448 -0.3607 178.6383 179.332 -1.669 0.358 -178.6413 -179.3329 1.6678 150.6828 -89.9204 29.5088 -30.3438 89.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0118582158 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0692,-2.9195,-.8996;.1192,-2.5522,.4314;-.7462,-2.9131,1.0097;1.0527,-2.8617,.9278;.0696,-1.0301,.2993;1.2515,-.2976,.1265;-1.1628,-.3658,.2421;1.2011,1.0849,-.0346;2.2091,-.8114,.1331;-1.2058,1.0168,.0808;-2.0849,-.9327,.3388;-.0263,1.7658,-.0564;2.1255,1.6456,-.1492;-2.167,1.5244,.0565;-.0759,3.2672,-.2;-.9947,3.592,-.6992;-.0509,3.7529,.7846;.7793,3.644,-.7703; 0.000000 1.381643 0.000000 2.076118 1.101650 0.000000 2.076075 1.101646 1.801489 0.000000 2.237627 1.528548 2.171544 2.171633 0.000000 3.053722 2.541309 3.407594 2.693749 1.401215 0.000000 3.056533 2.541554 2.692794 3.407048 1.401250 2.418077 0.000000 4.250263 3.823092 4.567984 4.064956 2.421835 1.392751 2.787396 0.000000 3.176392 2.736159 3.730794 2.484389 2.157022 1.086763 3.402976 2.154137 0.000000 4.252165 3.823105 4.064243 4.567376 2.421656 2.787113 1.392693 2.410641 3.873833 0.000000 3.181322 2.736688 2.482777 3.729964 2.157114 3.402992 1.086723 3.874076 4.300645 2.154095 0.000000 4.761502 4.347860 4.852478 4.852466 2.820105 2.433874 2.434065 1.403804 3.416879 1.403913 3.417030 0.000000 5.062761 4.688666 5.511013 4.756739 3.404039 2.148446 3.874557 1.087186 2.474644 3.397902 4.961215 2.157154 0.000000 5.065801 4.688858 4.755850 5.510255 3.403943 3.874321 2.148410 3.397859 4.961019 1.087232 2.474624 2.157179 4.299092 0.000000 6.227843 5.856817 6.333164 6.333206 4.328748 3.817930 3.817879 2.533923 4.686999 2.533759 4.686810 1.509121 2.734683 2.734200 0.000000 6.600851 6.345838 6.730367 6.963390 4.847048 4.566824 4.071702 3.398343 5.508829 2.698971 4.768540 2.164706 3.718389 2.494052 1.094887 0.000000 6.882694 6.317238 6.705907 6.707537 4.809103 4.305302 4.300543 3.058880 5.134706 3.052107 5.127489 2.157874 3.170074 3.158174 1.098146 1.765843 0.000000 6.603086 6.346080 6.963570 6.729237 4.847241 4.069820 4.569048 2.695970 4.765672 3.401093 5.511885 2.164846 2.488277 3.722545 1.094852 1.776237 1.766043 0.000000 4.4707449 0.9961454 0.8744936 -10.19954 -10.19398 -10.19397 -10.18611 -1.01275 -0.86390 -0.78431 -0.75205 -0.70652 -0.64300 -0.61576 -0.57961 -0.50719 -0.48469 -0.46683 -0.44191 -0.43155 -0.42581 -0.42279 -0.41428 -0.38526 -0.36503 -0.35703 -0.34489 -0.30938 -0.27530 -0.25690 -0.24390 -0.01017 -0.00845 0.09574 0.11431 0.12795 0.12879 0.13961 0.16324 0.18094 0.18334 0.18740 0.19361 0.20587 0.22309 0.25787 0.32382 0.32731 0.33587 0.34076 0.47256 0.49992 0.50189 0.50412 0.52087 0.53270 0.55054 0.58124 0.58683 0.58818 0.59315 0.61650 0.62778 0.64392 0.67882 0.68358 0.70965 0.73035 0.74237 0.78488 0.78944 0.81894 0.83692 0.84550 0.86479 0.86772 0.86828 0.88264 0.90593 0.91644 0.94751 0.96153 0.99168 1.00507 1.00656 1.08486 1.09046 1.12309 1.16040 1.17124 1.18447 1.24835 1.25343 1.30858 1.38069 1.41353 1.43886 1.44019 1.46101 1.47188 1.50555 1.59902 1.69810 1.71939 1.76351 1.79009 1.80547 1.83557 1.83598 1.89171 1.90312 1.90726 1.96909 2.00963 2.04430 2.04509 2.08467 2.11939 2.14497 2.14529 2.17272 2.22708 2.23956 2.28934 2.29012 2.31151 2.33667 2.35097 2.40327 2.44755 2.53642 2.59331 2.59562 2.65233 2.74528 2.76545 2.78796 2.80291 2.83458 2.92006 3.06441 3.39616 3.61453 4.08640 4.10836 4.14518 4.23478 4.30483 4.32205 4.45413 4.71927 -19.15489 -10.23850 -10.21095 -10.20718 -10.19896 -10.19894 -10.19422 -10.19421 -10.18614 -0.96612 -0.86097 -0.77929 -0.75125 -0.70060 -0.63527 -0.61482 -0.57719 -0.49876 -0.48293 -0.46060 -0.42882 -0.42514 -0.42316 -0.41898 -0.39990 -0.38447 -0.35583 -0.34978 -0.34409 -0.26173 -0.24979 -0.24962 -0.12675 -0.00631 -0.00223 0.09712 0.11499 0.12907 0.13037 0.14067 0.16365 0.18296 0.18368 0.19051 0.19443 0.21077 0.22514 0.26152 0.32470 0.32830 0.33659 0.34348 0.47347 0.50069 0.50294 0.50644 0.52344 0.53569 0.55302 0.58456 0.58810 0.58930 0.59405 0.61756 0.62868 0.64491 0.68543 0.68926 0.71386 0.73078 0.74345 0.78984 0.79094 0.82046 0.83724 0.85697 0.86667 0.87032 0.87234 0.88764 0.90608 0.91800 0.95263 0.96764 0.99257 1.00908 1.04437 1.09159 1.09551 1.12954 1.16164 1.17323 1.18482 1.25523 1.25720 1.31760 1.38313 1.41686 1.44084 1.44242 1.46247 1.47411 1.50633 1.61732 1.71202 1.73797 1.77244 1.79442 1.80779 1.83927 1.85949 1.89350 1.90487 1.91451 1.96991 2.01724 2.04782 2.05460 2.09078 2.12124 2.14663 2.16268 2.18019 2.23307 2.24206 2.29206 2.29228 2.31274 2.33832 2.35305 2.40615 2.45079 2.55133 2.59689 2.59988 2.65400 2.74619 2.77352 2.78857 2.80550 2.84215 2.92509 3.06601 3.39756 3.64648 4.08722 4.10888 4.14760 4.23569 4.30560 4.32253 4.45574 4.72090 0.0104 2.6720 1.9374 3.3005 -47.5004 -52.3106 -56.6371 -0.0945 -0.1961 -6.5288 4.6489 -0.1612 -4.4877 -0.0945 -0.1961 -6.5288 -3.6237 16.2681 -1.4552 -1.2926 -2.3854 -0.3192 -1.5572 -0.0070 15.6776 -0.5299 -292.5627 -1331.7868 -111.9301 13.5221 3.3131 14.4143 -37.4384 5.3862 7.4479 -261.1067 -76.1461 -250.5808 -2.8210 1.8660 5.5713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0682,-2.9286,-.8982;.1192,-2.552,.4292;-.7454,-2.9113,1.0108;1.053,-2.86,.9271;.0696,-1.03,.2985;1.2508,-.2972,.1274;-1.162,-.3655,.2424;1.2006,1.0853,-.0334;2.208,-.8117,.1317;-1.2051,1.0171,.0814;-2.084,-.933,.3363;-.0262,1.7661,-.0552;2.1251,1.6459,-.1486;-2.1665,1.5246,.0561;-.0759,3.2678,-.199;-.9943,3.5925,-.699;-.0506,3.755,.7849;.7785,3.6446,-.7707; 0.000000 1.380711 0.000000 2.075217 1.102222 0.000000 2.075195 1.102208 1.801091 0.000000 2.244330 1.528430 2.170501 2.170506 0.000000 3.061822 2.540827 3.405721 2.691927 1.400527 0.000000 3.063349 2.541100 2.691727 3.405520 1.400548 2.416493 0.000000 4.259317 3.822732 4.566199 4.063146 2.421500 1.392685 2.786169 0.000000 3.181383 2.735070 3.728830 2.482371 2.156038 1.086784 3.401274 2.154219 0.000000 4.260291 3.822761 4.063010 4.565775 2.421307 2.785871 1.392628 2.409449 3.872593 0.000000 3.184163 2.735709 2.482115 3.728742 2.156151 3.401312 1.086741 3.872848 4.298684 2.154146 0.000000 4.770710 4.347595 4.850962 4.850764 2.819966 2.433338 2.433540 1.403243 3.416399 1.403355 3.416537 0.000000 5.071352 4.688247 5.509275 4.754885 3.403702 2.148501 3.873442 1.087305 2.474868 3.396875 4.960090 2.156718 0.000000 5.073026 4.688503 4.754839 5.508914 3.403616 3.873191 2.148503 3.396806 4.959882 1.087351 2.474857 2.156705 4.298180 0.000000 6.237368 5.856814 6.331909 6.331781 4.328879 3.817780 3.817705 2.533800 4.686969 2.533589 4.686707 1.509367 2.734518 2.733890 0.000000 6.610156 6.345719 6.729487 6.962088 4.847131 4.566553 4.071903 3.398120 5.508406 2.699309 4.768612 2.165103 3.717980 2.494108 1.094990 0.000000 6.893344 6.319353 6.706301 6.707942 4.811173 4.306569 4.302108 3.059850 5.136459 3.053492 5.129653 2.159246 3.170791 3.159555 1.098198 1.766033 0.000000 6.612707 6.346040 6.962497 6.728079 4.847413 4.070279 4.568676 2.696649 4.766158 3.400676 5.511250 2.165266 2.489014 3.721704 1.094963 1.775066 1.766215 0.000000 4.4773913 0.9945123 0.8732706 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 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= 153 RedAO= T EigKep= 4.42D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 0.7545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H 17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 0.09195 -0.02137 0.00565 0.00564 0.05862 0.00340 0.00340 -0.00193 -0.00039 -0.00191 -0.00039 0.00617 0.00056 0.00056 -0.00138 0.00046 0.00199 0.00044 -55.73809 -24.02199 25.27418 25.19276 65.89777 3.82030 3.82614 -2.17331 -1.76294 -2.14522 -1.74848 6.93450 2.50410 2.50904 -1.54705 2.06449 8.89516 1.95251 -19.88874 -8.57164 9.01846 8.98940 23.51396 1.36318 1.36526 -0.77549 -0.62906 -0.76547 -0.62390 2.47440 0.89353 0.89529 -0.55203 0.73666 3.17402 0.69670 -18.59223 -8.01287 8.43056 8.40340 21.98113 1.27431 1.27626 -0.72494 -0.58805 -0.71557 -0.58323 2.31310 0.83528 0.83693 -0.51604 0.68864 2.96711 0.65129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.560467 -0.046230 -0.004097 -0.001559 -0.069866 -0.022999 -0.020036 0.006119 0.005646 0.006295 0.005570 -0.031825 0.000102 0.000110 -0.002007 -0.000514 -0.001174 -0.000639 2.995359 0.027991 -0.010382 -0.010412 0.141340 -0.021099 -0.021820 0.015677 -0.001750 0.015496 -0.002064 -0.024845 0.001897 0.001800 0.001333 0.001452 0.001633 0.001541 -1.434892 0.018239 0.014480 0.011971 -0.071474 0.044098 0.041856 -0.021796 -0.003896 -0.021791 -0.003507 0.056670 -0.001999 -0.001910 0.000674 -0.000938 -0.000460 -0.000903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.164279 -0.001934 0.000427 -0.000028 -0.002055 0.006960 -0.007131 0.000474 0.003015 -0.001727 -0.002322 0.000271 0.000710 -0.000800 -0.000069 -0.000874 -0.000051 0.000725 0.027106 0.002819 -0.013017 0.014499 -0.002546 -0.007286 0.013607 -0.001644 0.001502 -0.000615 -0.002529 0.003958 0.000357 -0.000564 0.000113 0.000184 0.000005 -0.000188 -0.737812 0.004339 -0.000755 0.000056 0.084646 -0.001899 -0.000765 -0.007523 0.002616 -0.007452 0.002737 0.009929 0.000096 0.000140 0.000541 -0.000318 0.000784 -0.000393 0.9986 0.0289 -0.0439 0.0387 0.1613 0.9861 -0.0355 0.9865 -0.16 -1.5664 -1.5545 3.1209 113.344 112.484 -225.828 40.444 40.137 -80.581 37.808 37.521 -75.328 1 O 17 0.9986 0.0286 -0.0455 0.0526 -0.3521 0.9345 -0.0107 0.9355 0.3531 -0.0464 0.0168 0.0297 -6.228 2.249 3.979 -2.222 0.803 1.42 -2.078 0.75 1.327 2 C 13 0.8868 -0.0857 0.454 0.0637 0.9959 0.0636 -0.4577 -0.0274 0.8887 -0.0108 -0.0104 0.0212 -5.764 -5.551 11.315 -2.057 -1.981 4.037 -1.923 -1.852 3.774 3 H 1 0.8354 0.137 -0.5323 -0.116 0.9906 0.0727 0.5372 0.001 0.8435 -0.0108 -0.0104 0.0212 -5.763 -5.551 11.315 -2.056 -1.981 4.037 -1.922 -1.852 3.774 4 H 1 0.0552 -0.3287 0.9428 0.9984 0.0291 -0.0483 -0.0115 0.944 0.3298 -0.1011 -0.0698 0.1709 -13.571 -9.367 22.938 -4.842 -3.342 8.185 -4.527 -3.124 7.651 5 C 13 0.7689 -0.6366 0.0598 0.6297 0.7702 0.1013 -0.1105 -0.0402 0.9931 -0.0293 -0.0157 0.045 -3.935 -2.101 6.037 -1.404 -0.75 2.154 -1.313 -0.701 2.014 6 C 13 0.7211 0.6804 -0.1307 -0.6606 0.7321 0.1663 0.2088 -0.0336 0.9774 -0.0292 -0.0156 0.0448 -3.922 -2.088 6.01 -1.4 -0.745 2.145 -1.308 -0.696 2.005 7 C 13 0.0517 0.1885 0.9807 0.9962 -0.079 -0.0373 0.0704 0.9789 -0.1919 -0.0233 0.0061 0.0172 -3.131 0.824 2.306 -1.117 0.294 0.823 -1.044 0.275 0.769 8 C 13 0.0461 -0.5788 0.8142 -0.419 0.7287 0.5417 0.9068 0.3661 0.2089 -0.0057 -0.0015 0.0072 -3.025 -0.821 3.847 -1.08 -0.293 1.373 -1.009 -0.274 1.283 9 H 1 0.0315 0.1901 0.9813 0.989 0.1357 -0.0581 -0.1442 0.9723 -0.1837 -0.0233 0.0061 0.0172 -3.12 0.818 2.303 -1.113 0.292 0.822 -1.041 0.273 0.768 10 C 13 0.0634 -0.5789 0.813 0.4245 0.7529 0.5029 0.9032 -0.3132 -0.2935 -0.0057 -0.0015 0.0072 -3.016 -0.824 3.84 -1.076 -0.294 1.37 -1.006 -0.275 1.281 11 H 1 0.9985 0.0284 -0.0477 -0.0338 0.9925 -0.1175 0.044 0.119 0.9919 -0.032 -0.026 0.058 -4.295 -3.493 7.788 -1.533 -1.246 2.779 -1.433 -1.165 2.598 12 C 13 -0.165 0.0058 0.9863 0.928 -0.3378 0.1573 0.3341 0.9412 0.0504 -0.0021 -1.0E-4 0.0022 -1.098 -0.051 1.15 -0.392 -0.018 0.41 -0.366 -0.017 0.383 13 H 1 0.258 0.0184 0.966 0.8864 0.3933 -0.2442 -0.3844 0.9192 0.0852 -0.0021 -1.0E-4 0.0021 -1.098 -0.048 1.146 -0.392 -0.017 0.409 -0.366 -0.016 0.382 14 H 1 0.9985 0.0282 -0.0478 0.0555 -0.4891 0.8705 -0.0012 0.8718 0.4899 -0.002 4.0E-4 0.0016 -0.27 0.051 0.22 -0.096 0.018 0.078 -0.09 0.017 0.073 15 C 13 -0.3634 -0.0087 0.9316 0.8613 0.378 0.3395 -0.3551 0.9258 -0.1299 -0.001 -8.0E-4 0.0018 -0.537 -0.44 0.977 -0.192 -0.157 0.349 -0.179 -0.147 0.326 16 H 1 0.9989 0.0288 -0.0382 0.0454 -0.3148 0.9481 -0.0153 0.9487 0.3158 -0.0012 -7.0E-4 0.0019 -0.627 -0.384 1.011 -0.224 -0.137 0.361 -0.209 -0.128 0.337 17 H 1 4.08270203e-03 1.05123708e+00 7.62244269e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 0.000036050 -0.000337766 0.000529344 -0.000069188 0.000532349 -0.001406439 -0.000147337 -0.000086526 0.000203816 0.000167003 -0.000070425 0.000189507 -0.000005279 0.000205991 0.000277876 -0.000524893 0.000065396 0.000270673 0.000556300 0.000089030 0.000208124 -0.000471118 -0.000022969 0.000020819 -0.000053311 -0.000077870 -0.000077955 0.000459420 -0.000001152 -0.000028255 0.000047489 -0.000069780 -0.000097469 0.000019146 -0.000519227 -0.000058991 0.000046356 0.000056833 -0.000045283 -0.000051758 0.000059356 -0.000055945 0.000005850 -0.000105029 0.000269751 0.000048626 0.000079297 -0.000113130 -0.000004375 0.000122459 0.000019599 -0.000058981 0.000080034 -0.000106041 0.001406439 0.000289738 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7545 0.7544 open 1 1 1 -385.437684673227 -385.437685010167 -0.000000336939 -385.437685022516 -0.000000012349 -385.437685026023 -0.000000003507 -385.437685027813 -0.000000001790 -385.437685028105 -0.000000000292 -385.437685028177 -0.000000000072 -385.437685028193 -0.000000000017 -385.437685028196 -0.000000000003 -385.437685028202 -0.000000000006 -385.437685028202 0.000000000000 -385.437685028 11 0.7544 3.817746768926e+02 -1.708747218853e+03 5.348203388415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=144661426. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5363782024 LenX= 5363782024 LenY= 5363758174 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7544 (Enter /mnt/data/applications/G09/g09/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H 17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 0.09216 -0.02167 0.00580 0.00578 0.05878 0.00321 0.00321 -0.00173 -0.00036 -0.00172 -0.00036 0.00588 0.00055 0.00055 -0.00131 0.00044 0.00191 0.00042 -55.86489 -24.36349 25.90790 25.82320 66.07943 3.61162 3.60926 -1.94765 -1.61568 -1.93133 -1.60516 6.61483 2.46492 2.46780 -1.47044 1.97083 8.53445 1.87130 -19.93398 -8.69350 9.24458 9.21436 23.57878 1.28872 1.28787 -0.69497 -0.57652 -0.68915 -0.57276 2.36033 0.87955 0.88057 -0.52469 0.70324 3.04530 0.66773 -18.63452 -8.12678 8.64194 8.61369 22.04172 1.20471 1.20392 -0.64967 -0.53893 -0.64422 -0.53543 2.20647 0.82221 0.82317 -0.49049 0.65740 2.84679 0.62420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.563789 -0.046265 -0.004081 -0.001494 -0.070561 -0.021937 -0.019031 0.005624 0.005541 0.005828 0.005482 -0.030540 0.000102 0.000112 -0.001956 -0.000512 -0.001145 -0.000633 2.986530 0.027646 -0.010457 -0.010475 0.141252 -0.019996 -0.020744 0.015251 -0.001651 0.015089 -0.001973 -0.023658 0.001874 0.001777 0.001334 0.001434 0.001603 0.001522 -1.422741 0.018619 0.014538 0.011969 -0.070690 0.041933 0.039774 -0.020874 -0.003890 -0.020917 -0.003509 0.054198 -0.001976 -0.001889 0.000622 -0.000922 -0.000458 -0.000889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.166103 -0.001898 0.000362 0.000060 -0.002053 0.007059 -0.007258 0.000521 0.003129 -0.001758 -0.002456 0.000254 0.000755 -0.000841 -0.000068 -0.000850 -0.000050 0.000703 0.029132 0.002898 -0.013025 0.014529 -0.002432 -0.007412 0.013390 -0.001579 0.001476 -0.000546 -0.002498 0.003775 0.000352 -0.000555 0.000108 0.000178 0.000005 -0.000182 -0.783558 0.004542 -0.000573 0.000232 0.084177 -0.002354 -0.001151 -0.007396 0.002590 -0.007294 0.002733 0.009537 0.000097 0.000147 0.000539 -0.000308 0.000763 -0.000382 0.9985 0.0285 -0.0458 0.0402 0.1712 0.9844 -0.0359 0.9848 -0.1698 -1.5699 -1.5578 3.1277 113.595 112.723 -226.318 40.533 40.222 -80.756 37.891 37.6 -75.492 1 O 17 0.9985 0.0284 -0.0464 0.0538 -0.3811 0.923 -0.0085 0.9241 0.382 -0.0465 0.0169 0.0295 -6.234 2.269 3.964 -2.224 0.81 1.415 -2.079 0.757 1.322 2 C 13 0.876 -0.1828 0.4463 0.1531 0.9829 0.1023 -0.4574 -0.0213 0.889 -0.0108 -0.0105 0.0213 -5.759 -5.581 11.34 -2.055 -1.991 4.046 -1.921 -1.862 3.782 3 H 1 0.8195 0.2288 -0.5254 -0.1966 0.9734 0.1173 0.5383 0.0072 0.8427 -0.0108 -0.0105 0.0213 -5.758 -5.581 11.339 -2.055 -1.991 4.046 -1.921 -1.861 3.782 4 H 1 0.0547 -0.3284 0.943 0.9984 0.0287 -0.0479 -0.0114 0.9441 0.3294 -0.1001 -0.0705 0.1706 -13.438 -9.461 22.899 -4.795 -3.376 8.171 -4.483 -3.156 7.638 5 C 13 0.7701 -0.635 0.06 0.6267 0.7708 0.1143 -0.1188 -0.0504 0.9916 -0.0283 -0.0146 0.0429 -3.802 -1.96 5.762 -1.357 -0.699 2.056 -1.268 -0.654 1.922 6 C 13 0.7231 0.6782 -0.1308 -0.656 0.7336 0.1773 0.2162 -0.0424 0.9754 -0.0283 -0.0145 0.0428 -3.792 -1.95 5.742 -1.353 -0.696 2.049 -1.265 -0.65 1.915 7 C 13 0.0516 0.1918 0.9801 0.996 -0.082 -0.0364 0.0733 0.978 -0.1952 -0.0224 0.0056 0.0168 -3.007 0.757 2.25 -1.073 0.27 0.803 -1.003 0.252 0.75 8 C 13 0.0533 -0.5751 0.8164 -0.4299 0.7247 0.5386 0.9013 0.3797 0.2086 -0.0056 -0.0016 0.0072 -2.998 -0.844 3.842 -1.07 -0.301 1.371 -1.0 -0.282 1.282 9 H 1 0.031 0.1925 0.9808 0.9886 0.1385 -0.0584 -0.147 0.9715 -0.186 -0.0224 0.0056 0.0168 -3.001 0.753 2.248 -1.071 0.269 0.802 -1.001 0.251 0.75 10 C 13 0.0564 -0.5753 0.816 0.4364 0.7492 0.4982 0.898 -0.328 -0.2933 -0.0056 -0.0016 0.0072 -2.992 -0.847 3.839 -1.068 -0.302 1.37 -0.998 -0.282 1.28 11 H 1 0.9985 0.0283 -0.0476 -0.0338 0.9924 -0.1182 0.0439 0.1196 0.9919 -0.0307 -0.0248 0.0555 -4.121 -3.328 7.45 -1.471 -1.188 2.658 -1.375 -1.11 2.485 12 C 13 -0.1649 0.0073 0.9863 0.9217 -0.3549 0.1567 0.3512 0.9349 0.0518 -0.002 -1.0E-4 0.0022 -1.085 -0.069 1.154 -0.387 -0.025 0.412 -0.362 -0.023 0.385 13 H 1 0.2573 0.0195 0.9661 0.8801 0.4081 -0.2426 -0.399 0.9127 0.0878 -0.002 -1.0E-4 0.0022 -1.085 -0.067 1.152 -0.387 -0.024 0.411 -0.362 -0.022 0.384 14 H 1 0.9985 0.0283 -0.0475 0.0553 -0.4728 0.8794 -0.0025 0.8807 0.4737 -0.002 3.0E-4 0.0016 -0.263 0.046 0.218 -0.094 0.016 0.078 -0.088 0.015 0.073 15 C 13 -0.3622 -0.0084 0.932 0.8635 0.3735 0.339 -0.351 0.9276 -0.128 -0.001 -8.0E-4 0.0018 -0.527 -0.432 0.96 -0.188 -0.154 0.342 -0.176 -0.144 0.32 16 H 1 0.9988 0.0288 -0.0388 0.0459 -0.3122 0.9489 -0.0152 0.9496 0.3131 -0.0011 -7.0E-4 0.0019 -0.612 -0.378 0.99 -0.218 -0.135 0.353 -0.204 -0.126 0.33 17 H 1 PT1066.400S Tue Jul 9 16:30:39 2024 -10.19936 -10.19388 -10.19387 -10.18608 -1.01339 -0.86407 -0.78444 -0.75198 -0.70661 -0.64303 -0.61579 -0.57952 -0.50723 -0.48468 -0.46675 -0.44220 -0.43156 -0.42567 -0.42277 -0.41485 -0.38512 -0.36500 -0.35720 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4.71944 -19.15546 -10.23864 -10.21070 -10.20701 -10.19880 -10.19879 -10.19411 -10.19410 -10.18612 -0.96657 -0.86118 -0.77946 -0.75121 -0.70071 -0.63531 -0.61486 -0.57710 -0.49876 -0.48292 -0.46045 -0.42877 -0.42500 -0.42327 -0.41908 -0.40038 -0.38432 -0.35592 -0.34984 -0.34402 -0.26171 -0.24996 -0.24959 -0.12736 -0.00631 -0.00243 0.09714 0.11501 0.12911 0.13044 0.14070 0.16356 0.18308 0.18359 0.19101 0.19440 0.21147 0.22535 0.26164 0.32481 0.32856 0.33674 0.34373 0.47356 0.50096 0.50315 0.50651 0.52383 0.53584 0.55313 0.58476 0.58825 0.58952 0.59412 0.61770 0.62886 0.64492 0.68574 0.68993 0.71378 0.73063 0.74347 0.78942 0.79080 0.82072 0.83709 0.85679 0.86652 0.86961 0.87218 0.88756 0.90579 0.91794 0.95249 0.96738 0.99290 1.00863 1.04396 1.09072 1.09600 1.12872 1.16162 1.17311 1.18524 1.25505 1.25710 1.32035 1.38408 1.41775 1.44042 1.44281 1.46102 1.47495 1.50662 1.61739 1.71244 1.73736 1.77296 1.79470 1.80754 1.83947 1.85873 1.89402 1.90455 1.91395 1.97032 2.01722 2.04875 2.05349 2.09068 2.12155 2.14684 2.16089 2.17883 2.23238 2.24247 2.29246 2.29272 2.31288 2.33885 2.35333 2.40662 2.45102 2.55153 2.59686 2.60141 2.65502 2.74684 2.77502 2.78918 2.80598 2.84187 2.92497 3.06670 3.39883 3.64628 4.08752 4.10885 4.14738 4.23551 4.30575 4.32268 4.45573 4.72105 4.67636091e-03 1.04885080e+00 7.55799556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0119 2.6659 1.9211 3.2860 -47.5241 -52.3592 -56.6248 -0.0993 -0.1960 -6.5131 4.6453 -0.1898 -4.4554 -0.0993 -0.1960 -6.5131 -3.6161 16.5656 -1.5349 -1.2763 -2.3606 -0.3638 -1.5501 0.0165 15.6701 -0.5231 -292.4620 -1334.5666 -111.7482 13.4898 3.2824 14.3416 -37.9223 5.3416 7.1867 -261.4949 -76.0855 -250.9028 -2.8821 1.8473 5.5577 0 -385.437685 0.754397 0. 0.750015 3.907E-9 9.309E-6 3.4536414,-0.1411345,-3.3125069,-0.073853,-0.1457511,-4.8423571 C01 [X(C8H9O1)] 0.0046764 1.0488508 0.7557996 0.000004679 0.000008045 0.000017258 -0.000002914 -0.000041636 -0.000006089 -0.000000138 0.000003569 -0.000007712 -0.000002018 0.000004479 -0.000004372 0.000005331 0.000038415 -0.000001431 -0.000002229 -0.000011674 0.000000511 -0.000000060 -0.000014121 -0.000008001 -0.000001149 0.000002496 0.000005164 0.000000891 0.000004899 0.000005572 0.000001392 0.000002443 -0.000003706 -0.000000513 0.000002379 -0.000006167 -0.000001885 0.000001957 0.000002170 0.000000650 0.000000512 0.000007176 -0.000000770 -0.000001695 -0.000004863 -0.000001332 0.000006131 -0.000010177 0.000000567 -0.000002793 0.000003596 -0.000001992 -0.000001517 0.000003978 0.000001491 -0.000001889 0.000007094 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0682,-2.9286,-.8982;.1192,-2.552,.4292;-.7454,-2.9113,1.0108;1.053,-2.86,.9271;.0696,-1.03,.2985;1.2508,-.2972,.1274;-1.162,-.3655,.2424;1.2006,1.0853,-.0334;2.208,-.8117,.1317;-1.2051,1.0171,.0814;-2.084,-.933,.3363;-.0262,1.7661,-.0552;2.1251,1.6459,-.1486;-2.1665,1.5246,.0561;-.0759,3.2678,-.199;-.9943,3.5925,-.699;-.0506,3.755,.7849;.7785,3.6446,-.7707; Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:.0682,-2.9286,-.8982;.1192,-2.552,.4292;-.7454,-2.9113,1.0108;1.053,-2.86,.9271;.0696,-1.03,.2985;1.2508,-.2972,.1274;-1.162,-.3655,.2424;1.2006,1.0853,-.0334;2.208,-.8117,.1317;-1.2051,1.0171,.0814;-2.084,-.933,.3363;-.0262,1.7661,-.0552;2.1251,1.6459,-.1486;-2.1665,1.5246,.0561;-.0759,3.2678,-.199;-.9943,3.5925,-.699;-.0506,3.755,.7849;.7785,3.6446,-.7707; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-77618.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3807 1.1022 1.1022 1.5284 1.4005 1.4005 1.3927 1.0868 1.3926 1.0867 1.4032 1.0873 1.4034 1.0874 1.5094 1.095 1.0982 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 112.9183 112.9174 100.851 109.5777 110.1394 110.1406 120.2727 120.2928 119.2427 120.2058 119.6497 120.1409 120.1925 119.6618 120.1421 120.9901 119.5636 119.4456 121.0028 119.565 119.4314 118.2959 120.8605 120.836 111.4816 110.8162 111.4965 107.2659 108.2994 107.2838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D34 D35 D36 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 -87.3967 87.5315 153.0901 -31.9817 32.116 -152.9558 177.992 -2.6902 3.0108 -177.6714 -177.9933 2.6901 -3.0131 177.6703 -1.3357 178.972 179.3499 -0.3425 1.3411 -178.9684 -179.3457 0.3448 -0.3607 178.6383 179.332 -1.669 0.358 -178.6413 -179.3329 1.6678 150.6828 -89.9204 29.5088 -30.3438 89.0531 -151.5177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 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. 0.00013 0.00138 0.01435 0.01645 0.01721 0.01974 0.02113 0.02312 0.02488 0.02668 0.02710 0.05849 0.06088 0.06673 0.09097 0.11778 0.11790 0.12259 0.12482 0.12731 0.13244 0.14231 0.14854 0.15030 0.15110 0.17571 0.18672 0.18884 0.19428 0.20153 0.28806 0.29732 0.30708 0.31585 0.31825 0.33329 0.34041 0.34710 0.35712 0.36033 0.36070 0.36200 0.38511 0.42012 0.42030 0.46296 0.46591 0.50945 Angle between quadratic step and forces= 85.88 degrees. 1 2 3 0.00228511 0.00000637 0.00000000 0.00000616 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60917 2.08290 2.08287 2.88831 2.64661 2.64665 2.63179 2.05372 2.63169 2.05364 2.65175 2.05471 2.65196 2.05480 2.85229 2.06923 2.07529 2.06918 1.97080 1.97078 1.76018 1.91249 1.92229 1.92232 2.09915 2.09950 2.08118 2.09799 2.08828 2.09685 2.09775 2.08849 2.09688 2.11168 2.08678 2.08472 2.11190 2.08680 2.08447 2.06465 2.10941 2.10899 1.94572 1.93411 1.94598 1.87214 1.89018 1.87246 -1.52536 1.52771 2.67193 -0.55819 0.56053 -2.66958 3.10655 -0.04695 0.05255 -3.10095 -3.10657 0.04695 -0.05259 3.10093 -0.02331 3.12365 3.13025 -0.00598 0.02341 -3.12359 -3.13017 0.00602 -0.00630 3.11783 3.12993 -0.02913 0.00625 -3.11788 -3.12995 0.02911 2.62991 -1.56941 0.51503 -0.52960 1.55427 -2.64448 -0.00002 0.00000 0.00000 0.00003 -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 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00001 0.00014 0.00002 -0.00006 -0.00004 0.00000 0.00006 -0.00001 0.00006 0.00001 -0.00006 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00004 0.00002 -0.00003 0.00006 -0.00004 -0.00007 0.00004 -0.00007 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00018 0.00018 0.00007 -0.00004 -0.00008 0.00013 0.00006 -0.00013 -0.00061 -0.00061 -0.00062 -0.00063 -0.00063 -0.00064 0.00007 0.00000 0.00009 0.00002 -0.00008 -0.00003 -0.00008 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00002 0.00661 0.00679 0.00655 0.00659 0.00678 0.00653 -0.00009 -0.00001 -0.00001 0.00014 0.00002 -0.00006 -0.00004 0.00000 0.00006 -0.00001 0.00006 0.00001 -0.00006 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00004 0.00002 -0.00003 0.00006 -0.00004 -0.00007 0.00004 -0.00007 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00018 0.00018 0.00007 -0.00004 -0.00008 0.00013 0.00006 -0.00013 -0.00061 -0.00061 -0.00062 -0.00063 -0.00063 -0.00064 0.00007 0.00000 0.00009 0.00002 -0.00008 -0.00003 -0.00008 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00002 0.00661 0.00679 0.00655 0.00659 0.00678 0.00653 2.60908 2.08289 2.08286 2.88845 2.64663 2.64659 2.63175 2.05372 2.63175 2.05364 2.65181 2.05472 2.65190 2.05479 2.85229 2.06918 2.07530 2.06921 1.97083 1.97080 1.76015 1.91255 1.92226 1.92225 2.09920 2.09943 2.08121 2.09796 2.08832 2.09684 2.09774 2.08853 2.09685 2.11169 2.08678 2.08471 2.11190 2.08678 2.08449 2.06465 2.10924 2.10917 1.94579 1.93407 1.94590 1.87227 1.89024 1.87232 -1.52597 1.52710 2.67131 -0.55881 0.55990 -2.67022 3.10662 -0.04695 0.05263 -3.10094 -3.10665 0.04693 -0.05267 3.10090 -0.02335 3.12361 3.13028 -0.00595 0.02343 -3.12354 -3.13020 0.00601 -0.00631 3.11779 3.12992 -0.02916 0.00627 -3.11784 -3.12994 0.02913 2.63652 -1.56261 0.52157 -0.52301 1.56105 -2.63795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.011824 0.002285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.254592e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0118472745 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.380711 0.000000 2.075217 1.102222 0.000000 2.075195 1.102208 1.801091 0.000000 2.244330 1.528430 2.170501 2.170506 0.000000 3.061822 2.540827 3.405721 2.691927 1.400527 0.000000 3.063349 2.541100 2.691727 3.405520 1.400548 2.416493 0.000000 4.259317 3.822732 4.566199 4.063146 2.421500 1.392685 2.786169 0.000000 3.181383 2.735070 3.728830 2.482371 2.156038 1.086784 3.401274 2.154219 0.000000 4.260291 3.822761 4.063010 4.565775 2.421307 2.785871 1.392628 2.409449 3.872593 0.000000 3.184163 2.735709 2.482115 3.728742 2.156151 3.401312 1.086741 3.872848 4.298684 2.154146 0.000000 4.770710 4.347595 4.850962 4.850764 2.819966 2.433338 2.433540 1.403243 3.416399 1.403355 3.416537 0.000000 5.071352 4.688247 5.509275 4.754885 3.403702 2.148501 3.873442 1.087305 2.474868 3.396875 4.960090 2.156718 0.000000 5.073026 4.688503 4.754839 5.508914 3.403616 3.873191 2.148503 3.396806 4.959882 1.087351 2.474857 2.156705 4.298180 0.000000 6.237368 5.856814 6.331909 6.331781 4.328879 3.817780 3.817705 2.533800 4.686969 2.533589 4.686707 1.509367 2.734518 2.733890 0.000000 6.610156 6.345719 6.729487 6.962088 4.847131 4.566553 4.071903 3.398120 5.508406 2.699309 4.768612 2.165103 3.717980 2.494108 1.094990 0.000000 6.893344 6.319353 6.706301 6.707942 4.811173 4.306569 4.302108 3.059850 5.136459 3.053492 5.129653 2.159246 3.170791 3.159555 1.098198 1.766033 0.000000 6.612707 6.346040 6.962497 6.728079 4.847413 4.070279 4.568676 2.696649 4.766158 3.400676 5.511250 2.165266 2.489014 3.721704 1.094963 1.775066 1.766215 0.000000 4.4773913 0.9945123 0.8732706 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= 153 RedAO= T EigKep= 4.42D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -385.437685028201 -385.437685028 1 0.7544 3.817746773836e+02 -1.708747218738e+03 5.348203382360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=144661426. IVT= 341083 IEndB= 341083 NGot= 5502926848 MDV= 5363782024 LenX= 5363782024 LenY= 5363758174 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7544 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.9000, EpsInf= 2.2220) 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= 5502926358 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=145259768. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.37D-14 1.75D-09 XBig12= 4.05D+02 1.36D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.37D-14 1.75D-09 XBig12= 5.80D+01 1.45D+00. 54 vectors produced by pass 2 Test12= 1.37D-14 1.75D-09 XBig12= 1.36D+00 2.52D-01. 54 vectors produced by pass 3 Test12= 1.37D-14 1.75D-09 XBig12= 1.03D-02 2.11D-02. 54 vectors produced by pass 4 Test12= 1.37D-14 1.75D-09 XBig12= 5.96D-05 9.85D-04. 54 vectors produced by pass 5 Test12= 1.37D-14 1.75D-09 XBig12= 2.21D-07 4.43D-05. 31 vectors produced by pass 6 Test12= 1.37D-14 1.75D-09 XBig12= 6.81D-10 2.53D-06. 5 vectors produced by pass 7 Test12= 1.37D-14 1.75D-09 XBig12= 2.40D-12 2.03D-07. 1 vectors produced by pass 8 Test12= 1.37D-14 1.75D-09 XBig12= 6.68D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.034 -1.813 166.115 -2.537 -1.761 52.603 145.556 -1.489 198.450 -3.578 1.173 71.609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H 17 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 0.09216 -0.02167 0.00580 0.00578 0.05878 0.00321 0.00321 -0.00173 -0.00036 -0.00172 -0.00036 0.00588 0.00055 0.00055 -0.00131 0.00044 0.00191 0.00042 -55.86487 -24.36348 25.90789 25.82319 66.07946 3.61160 3.60924 -1.94764 -1.61568 -1.93132 -1.60515 6.61482 2.46491 2.46779 -1.47044 1.97083 8.53445 1.87130 -19.93398 -8.69350 9.24458 9.21436 23.57879 1.28871 1.28787 -0.69497 -0.57651 -0.68914 -0.57276 2.36033 0.87954 0.88057 -0.52469 0.70324 3.04530 0.66773 -18.63452 -8.12678 8.64194 8.61369 22.04173 1.20470 1.20391 -0.64966 -0.53893 -0.64422 -0.53542 2.20647 0.82221 0.82317 -0.49049 0.65740 2.84679 0.62420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.563789 -0.046265 -0.004081 -0.001494 -0.070561 -0.021937 -0.019031 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