Gaussian 16 GINC-CPU-5-88 ASR04 furanM062xTS ES64L-G16RevA.03 26-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 (5D, 7F) def2SVP UM062X def2SVP FTS #opt=(calcfc,ts,modredundant,maxstep=3,recalc=30,noeigen,gdiis) freq scrf=(solvent=water) nosymm guess=read def2svp um062x scf=yqc 140.0505 -1 1 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10/rA:13nC0C0C0O0H0H0O0O0C0H0C0O0O0/rB:;;;;;;;;;;;;/rC:.3084,.3322,.1871;-.4554,1.3407,-.4257;-1.7443,1.2104,.0708;-.4258,-.2546,1.1479;-.0804,2.0049,-1.1983;-2.6423,1.7503,-.2161;-.5327,-1.0796,-1.1714;-1.6826,-1.253,-.7152;-1.6952,.1179,.9449;-2.4441,-.3071,1.6073;1.8043,.0352,.0817;2.2716,-.7172,.9481;2.3525,.5943,-.8827; g16 /share/apps/g16/l1.exe "/scratch/Gau-2252002.inp" -scrdir="/scratch/" chk=furoicacidan_TS3.chk oldchk=furoicacidan_TS2_P.chk mem=8GB nprocshared=4 # opt=(calcfc,ts,modredundant,maxstep=3,recalc=30,noeigen,gdiis) freq 1/5=1,8=3,10=4,11=1,18=120,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=1,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,8=4,13=1,38=6,53=1/8,2,8 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=3,10=4,11=1,18=20,19=11,26=3,71=30/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-55,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1,53=1/8,2,8 7/30=1/1,2,3,16 1/5=1,8=3,11=1,18=20,19=11,26=3,71=30/3(-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 furanM062xTS Add virtual bond connecting atoms O7 and C1 Dist= 4.03D+00. Add virtual bond connecting atoms O8 and C9 Dist= 4.07D+00. The following ModRedundant input section has been read: B 1 7 R B 8 9 R Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 11 11 2 4 11 3 5 6 9 9 8 10 12 13 1.4057 1.344 1.5288 1.3874 1.0857 1.0864 1.4 1.3384 1.2492 1.0864 1.239 1.2423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 109.1557 89.0221 129.8645 87.184 119.9312 102.3218 106.3413 124.1642 129.2699 128.8111 105.3165 125.5696 106.7456 102.8463 101.4541 110.1914 90.8975 131.4375 86.223 116.8997 103.0056 116.0299 113.4488 130.5195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 10 -8.4545 176.5522 78.2236 -96.7697 -176.4799 8.5268 14.5233 -73.461 -176.0657 -75.898 33.3355 153.3751 164.3616 -16.0692 -2.5677 177.0015 -96.4518 83.1175 -174.6308 -0.7569 0.0171 173.891 9.8422 -76.4634 175.2326 -176.0254 97.6689 -10.635 -15.1922 74.3751 177.0494 2.362 71.7317 -38.4451 -155.1954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 13 1.00e+00 60 F Berny optimization. saddle point Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) -2.74104 0.00415 0.00745 0.01079 0.01464 0.01645 0.02779 0.04068 0.05489 0.06786 0.07799 0.08189 0.08631 0.09643 0.10664 0.12489 0.14386 0.20432 0.20987 0.22901 0.24095 0.32699 0.34648 0.36775 0.37808 0.38158 0.38370 0.39292 0.47208 0.50991 0.66000 0.77983 0.85639 R9 A15 D24 A14 D3 1 -0.51737 -0.25360 -0.25142 -0.24817 0.23691 D8 R4 D30 A6 A21 1 2 0.00015488 0.00000007 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.66755 2.54025 2.89015 2.61234 2.05170 2.05310 2.65806 2.53047 2.37990 2.05333 2.34086 2.34734 1.90330 1.57139 2.25992 1.53153 2.09384 1.79304 1.85454 2.16572 2.25800 2.24995 1.83622 2.19014 1.85460 1.79355 1.77665 1.92019 1.60711 2.28566 1.52576 2.04020 1.80066 2.02490 1.97911 2.27913 -0.17597 3.06343 1.35349 -1.69030 -3.06876 0.17063 0.30180 -1.25605 -3.06096 -1.31691 0.58663 2.68523 2.84876 -0.30245 -0.02082 3.11116 -1.67556 1.45641 -3.03553 -0.01591 0.00125 3.02088 0.20509 -1.33098 3.04145 -3.05303 1.69408 -0.21667 -0.31566 1.27740 3.08323 0.03710 1.25391 -0.66514 -2.70775 -0.00000 0.00009 -0.00000 0.00010 -0.00000 -0.00000 -0.00000 0.00009 -0.00026 -0.00000 0.00000 0.00000 -0.00009 0.00005 0.00005 0.00009 0.00004 -0.00011 0.00004 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00011 -0.00015 -0.00016 -0.00009 0.00003 0.00004 0.00011 0.00004 -0.00010 -0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00014 0.00009 0.00005 -0.00001 -0.00003 -0.00011 -0.00004 0.00004 -0.00006 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00006 -0.00001 -0.00000 0.00005 -0.00002 -0.00015 -0.00006 0.00003 -0.00010 -0.00000 0.00003 0.00011 0.00005 -0.00003 -0.00004 0.00005 -0.00002 0.00013 -0.00000 0.00002 -0.00010 0.00000 0.00000 0.00009 0.00002 0.00010 -0.00000 -0.00002 -0.00001 -0.00010 0.00005 0.00001 0.00005 0.00002 0.00019 0.00003 -0.00004 0.00002 0.00003 0.00005 -0.00009 0.00009 0.00007 0.00005 -0.00012 0.00017 -0.00004 -0.00010 0.00005 0.00029 -0.00001 -0.00003 0.00004 -0.00008 -0.00007 -0.00001 0.00000 0.00029 0.00030 0.00019 0.00011 -0.00013 -0.00014 -0.00025 -0.00020 -0.00044 -0.00044 -0.00003 -0.00002 -0.00020 -0.00020 0.00004 -0.00005 0.00003 -0.00006 0.00015 0.00020 -0.00034 0.00008 0.00012 -0.00042 -0.00022 -0.00007 0.00021 0.00021 -0.00028 -0.00015 -0.00019 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00012 -0.00001 0.00002 -0.00010 0.00000 0.00000 0.00010 0.00001 0.00010 -0.00000 -0.00002 -0.00001 -0.00011 0.00003 0.00001 0.00005 0.00002 0.00022 0.00002 -0.00005 0.00003 0.00003 0.00005 -0.00009 0.00010 0.00009 0.00002 -0.00013 0.00016 -0.00004 -0.00008 0.00005 0.00029 -0.00001 -0.00003 0.00004 -0.00008 -0.00005 -0.00001 0.00001 0.00031 0.00033 0.00019 0.00014 -0.00015 -0.00017 -0.00029 -0.00024 -0.00044 -0.00044 -0.00001 -0.00001 -0.00021 -0.00020 0.00006 -0.00004 0.00002 -0.00008 0.00015 0.00018 -0.00035 0.00006 0.00009 -0.00044 -0.00021 -0.00007 0.00022 0.00023 -0.00030 -0.00016 -0.00021 2.66767 2.54024 2.89016 2.61224 2.05170 2.05310 2.65816 2.53048 2.38001 2.05333 2.34084 2.34732 1.90319 1.57141 2.25993 1.53158 2.09385 1.79326 1.85456 2.16566 2.25803 2.24998 1.83627 2.19005 1.85469 1.79364 1.77668 1.92006 1.60728 2.28562 1.52567 2.04025 1.80095 2.02488 1.97908 2.27917 -0.17604 3.06338 1.35348 -1.69029 -3.06846 0.17096 0.30199 -1.25591 -3.06111 -1.31709 0.58635 2.68499 2.84831 -0.30289 -0.02083 3.11115 -1.67577 1.45621 -3.03548 -0.01595 0.00128 3.02080 0.20524 -1.33080 3.04109 -3.05297 1.69418 -0.21711 -0.31588 1.27733 3.08345 0.03734 1.25361 -0.66531 -2.70796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000070 0.000670 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.776312e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 11 11 2 4 11 3 5 6 9 9 8 10 12 13 1.4116 1.3442 1.5294 1.3824 1.0857 1.0865 1.4066 1.3391 1.2594 1.0866 1.2387 1.2422 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 109.0512 90.0339 129.4836 87.7504 119.9681 102.7337 106.2571 124.0866 129.3741 128.9126 105.2079 125.486 106.2606 102.7626 101.7947 110.0188 92.0809 130.9587 87.4193 116.8948 103.1704 116.018 113.3946 130.5846 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 -10.0823 175.5215 77.5494 -96.8468 -175.8273 9.7765 17.2921 -71.9666 -175.3804 -75.4534 33.6116 153.8522 163.2219 -17.329 -1.1929 178.2562 -96.0027 83.4464 -173.9232 -0.9114 0.0717 173.0835 11.751 -76.2596 174.262 -174.9256 97.0639 -12.4145 -18.0862 73.1895 176.6562 2.1259 71.8439 -38.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10/rA:13nC0C0C0O0H0H0O0O0C0H0C0O0O0/rB:;;;;;;;;;;;;/rC:.3084,.3322,.1871;-.4554,1.3407,-.4257;-1.7443,1.2104,.0708;-.4258,-.2546,1.1479;-.0804,2.0049,-1.1983;-2.6423,1.7503,-.2161;-.5327,-1.0796,-1.1714;-1.6826,-1.253,-.7152;-1.6952,.1179,.9449;-2.4441,-.3071,1.6073;1.8043,.0352,.0817;2.2716,-.7172,.9481;2.3525,.5943,-.8827; 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0.000000 1.411606 0.000000 2.235220 1.382390 0.000000 1.344241 2.244632 2.249698 0.000000 2.211172 1.085715 2.234735 3.278269 0.000000 3.298652 2.231182 1.086452 3.288057 2.753593 0.000000 2.081495 2.515697 2.853443 2.433093 3.110167 3.645395 0.000000 2.660242 2.864000 2.556664 2.426287 3.654337 3.168575 1.259391 0.000000 2.146654 2.215768 1.406585 1.339067 3.280657 2.221058 2.646583 2.084497 0.000000 3.157837 3.284637 2.272192 2.071256 4.334698 2.756453 3.422219 2.560843 1.086577 0.000000 1.529400 2.660303 3.736073 2.489970 3.010878 4.773697 2.841667 3.781075 3.601291 4.525611 0.000000 2.352782 3.683956 4.539908 2.744827 4.187741 5.620536 3.498985 4.302073 4.052127 4.781169 1.238730 0.000000 2.321779 2.939870 4.245187 3.545119 2.825908 5.164619 3.324288 4.428593 4.459969 5.474786 1.242156 2.253766 0.000000 2.5476333 1.1420825 1.1104746 0.3718 0.3718 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=151546670. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 2.08D-14 2.38D-09 XBig12= 2.45D-01 1.22D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.08D-14 2.38D-09 XBig12= 3.16D-02 4.16D-02. 36 vectors produced by pass 2 Test12= 2.08D-14 2.38D-09 XBig12= 1.30D-03 6.46D-03. 36 vectors produced by pass 3 Test12= 2.08D-14 2.38D-09 XBig12= 3.46D-05 9.68D-04. 36 vectors produced by pass 4 Test12= 2.08D-14 2.38D-09 XBig12= 6.43D-07 1.27D-04. 36 vectors produced by pass 5 Test12= 2.08D-14 2.38D-09 XBig12= 7.83D-09 1.42D-05. 36 vectors produced by pass 6 Test12= 2.08D-14 2.38D-09 XBig12= 6.46D-11 1.11D-06. 29 vectors produced by pass 7 Test12= 2.08D-14 2.38D-09 XBig12= 5.43D-13 1.21D-07. 6 vectors produced by pass 8 Test12= 2.08D-14 2.38D-09 XBig12= 3.80D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 287 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 99.046 4.424 95.467 -8.017 -0.785 87.691 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C O H H O O C H C O O 13 13 13 17 1 1 17 17 13 1 13 17 17 -0.00085 0.00214 0.00019 -0.00178 -0.00068 -0.00044 -0.00278 -0.00299 -0.00051 0.00012 0.00131 -0.00162 0.00049 -0.47924 1.20404 0.10548 0.53819 -1.52455 -0.97347 0.84155 0.90579 -0.28782 0.26272 0.73504 0.49199 -0.14855 -0.17100 0.42963 0.03764 0.19204 -0.54400 -0.34736 0.30028 0.32321 -0.10270 0.09375 0.26228 0.17555 -0.05300 -0.15986 0.40162 0.03519 0.17952 -0.50854 -0.32472 0.28071 0.30214 -0.09601 0.08764 0.24518 0.16411 -0.04955 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.001759 -0.016791 -0.012266 0.010286 -0.002245 0.001064 0.237900 0.224420 -0.001615 -0.000493 0.001033 0.009373 0.008665 0.007563 0.005164 0.000911 -0.004831 -0.000221 -0.000762 -1.846126 -1.831494 0.010238 -0.000090 -0.000172 -0.009631 -0.007242 -0.005805 0.011627 0.011355 -0.005455 0.002466 -0.000302 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0.30631 0.32621 0.35927 0.40676 0.42021 0.45160 0.46232 0.48683 0.52466 0.56365 0.58070 0.58942 0.59237 0.64393 0.65509 0.66424 0.68167 0.69388 0.71555 0.73535 0.74636 0.78151 0.79450 0.81919 0.83630 0.89053 0.93127 0.97203 0.97425 0.99920 1.03262 1.06916 1.08659 1.10214 1.12030 1.13174 1.16783 1.20853 1.23574 1.24247 1.25816 1.26520 1.29686 1.32492 1.34343 1.38048 1.45323 1.46825 1.51147 1.58180 1.62381 1.66102 1.68409 1.70734 1.72520 1.75530 1.76565 1.79247 1.80603 1.84288 1.88618 1.92868 1.96050 1.97670 2.02014 2.04021 2.06720 2.15066 2.17833 2.18476 2.22196 2.27652 2.29833 2.32218 2.34979 2.36908 2.42188 2.45264 2.55282 2.64159 2.65877 2.69878 2.72459 2.76676 2.77488 2.80016 2.82293 2.82782 2.84403 2.86311 2.89019 2.91401 2.98582 3.03379 3.07356 3.10232 3.18805 3.31741 3.35932 3.38298 3.38713 3.39353 3.48041 3.50813 3.60165 3.75014 3.82475 3.98448 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6965 0.2743 0.6631 -0.4171 -0.5973 0.6851 -0.5839 0.7537 0.3016 -0.0103 0.0021 0.0081 -1.381 0.288 1.092 -0.493 0.103 0.39 -0.461 0.096 0.364 1 C 13 0.6942 -0.6568 0.2944 0.6632 0.4248 -0.6163 0.2797 0.623 0.7305 -0.012 -0.0106 0.0226 -1.614 -1.418 3.031 -0.576 -0.506 1.082 -0.538 -0.473 1.011 2 C 13 0.1995 0.7811 -0.5916 0.9688 -0.2477 -3.0E-4 0.1467 0.5731 0.8062 -0.0089 -0.0074 0.0163 -1.189 -0.995 2.184 -0.424 -0.355 0.779 -0.397 -0.332 0.728 3 C 13 0.2195 0.6565 0.7217 -0.3604 0.742 -0.5653 0.9066 0.136 -0.3995 -0.0107 0.0023 0.0084 0.773 -0.163 -0.61 0.276 -0.058 -0.218 0.258 -0.054 -0.203 4 O 17 0.9032 -0.4272 0.0418 0.3505 0.7902 0.5027 -0.2478 -0.4394 0.8634 -0.0016 -3.0E-4 0.0018 -0.836 -0.141 0.977 -0.298 -0.05 0.349 -0.279 -0.047 0.326 5 H 1 0.5819 0.5732 -0.5769 -0.1044 0.7561 0.6461 0.8065 -0.3157 0.4998 -0.0011 -3.0E-4 0.0015 -0.6 -0.182 0.783 -0.214 -0.065 0.279 -0.2 -0.061 0.261 6 H 1 -0.1539 0.9872 -0.0427 0.9203 0.1275 -0.3698 0.3596 0.0962 0.9281 -0.909 0.0369 0.8721 65.773 -2.671 -63.102 23.469 -0.953 -22.516 21.94 -0.891 -21.049 7 O 17 -0.1577 0.9865 -0.0441 0.9225 0.1312 -0.3631 0.3524 0.098 0.9307 -0.9035 0.0395 0.8641 65.38 -2.857 -62.523 23.329 -1.02 -22.31 21.808 -0.953 -20.855 8 O 17 -0.2239 -0.1993 0.954 0.9146 -0.3812 0.135 0.3367 0.9028 0.2676 -0.0056 -0.002 0.0076 -0.757 -0.265 1.022 -0.27 -0.095 0.365 -0.252 -0.089 0.341 9 C 13 0.1484 0.7679 0.6231 0.9674 -0.2436 0.0698 -0.2054 -0.5924 0.779 -5.0E-4 -3.0E-4 9.0E-4 -0.291 -0.167 0.458 -0.104 -0.06 0.163 -0.097 -0.056 0.153 10 H 1 -0.2959 -0.2605 0.919 -0.553 0.8312 0.0575 0.7788 0.4912 0.39 -7.0E-4 -4.0E-4 0.0011 -0.087 -0.054 0.141 -0.031 -0.019 0.05 -0.029 -0.018 0.047 11 C 13 0.0194 0.83 0.5574 -0.5333 -0.463 0.708 0.8457 -0.311 0.4337 -0.0095 0.0045 0.005 0.684 -0.324 -0.36 0.244 -0.116 -0.128 0.228 -0.108 -0.12 12 O 17 -10.6019 3.8408 1.7666 11.4137 -78.8879 -59.8201 -62.5818 -2.6741 -4.2188 0.4465 -11.7913 7.2765 4.5148 -2.6741 -4.2188 0.4465 -79.3049 -4.8848 0.1429 -5.4609 6.5039 10.3037 -14.5029 -0.8514 -4.7123 13.6265 -1002.9509 -304.2506 -260.8241 -6.0058 -13.5994 4.5603 -4.2558 -4.9566 3.9442 -206.3384 -208.2908 -93.5725 14.4266 2.3728 7.8379 0 -567.7599065 0.086053 0. 0.000299 3.214E-9 3.337E-5 -8.7665295,5.4099038,3.3566257,-1.9881041,-3.1366023,0.3319411 C01 [X(C5H3O5)] -4.1704161 1.5129461 0.6995262 0.000060625 0.000059613 0.000010140 0.000020098 -0.000016769 0.000003484 0.000003233 -0.000015889 0.000021131 -0.000016520 -0.000003929 -0.000059188 -0.000000277 -0.000008233 -0.000009237 0.000000726 0.000002854 0.000010669 -0.000106360 -0.000041222 0.000022939 0.000073867 -0.000022120 -0.000040734 -0.000038598 0.000047815 0.000063335 0.000008079 0.000019854 0.000018920 -0.000003810 -0.000004894 -0.000010445 0.000003284 -0.000004618 -0.000011581 -0.000004347 -0.000012463 -0.000019433 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10/rA:13nC0C0C0O0H0H0O0O0C0H0C0O0O0/rB:;;;;;;;;;;;;/rC:.3034,.319,.1773;-.4568,1.3446,-.425;-1.7423,1.2129,.0661;-.4252,-.2528,1.1516;-.0781,2.0113,-1.1937;-2.6407,1.7526,-.2199;-.5206,-1.0667,-1.1393;-1.6811,-1.2321,-.6788;-1.6969,.0997,.9247;-2.4489,-.3198,1.5875;1.802,.0313,.0751;2.2714,-.72,.941;2.3478,.5946,-.8881; Gaussian 16 GINC-CPU-5-88 ASR04 furanM062xTS ES64L-G16RevA.03 UM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:1;2;3;9;11;4;7;8;12;13;5;6;10/rA:13nC0C0C0O0H0H0O0O0C0H0C0O0O0/rB:;;;;;;;;;;;;/rC:.3034,.319,.1773;-.4568,1.3446,-.425;-1.7423,1.2129,.0661;-.4252,-.2528,1.1516;-.0781,2.0113,-1.1937;-2.6407,1.7526,-.2199;-.5206,-1.0667,-1.1393;-1.6811,-1.2321,-.6788;-1.6969,.0997,.9247;-2.4489,-.3198,1.5875;1.802,.0313,.0751;2.2714,-.72,.941;2.3478,.5946,-.8881; furanM062xTS Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 11 11 2 4 11 3 5 6 9 9 8 10 12 13 1.4116 1.3442 1.5294 1.3824 1.0857 1.0865 1.4066 1.3391 1.2594 1.0866 1.2387 1.2422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 109.0512 90.0339 129.4836 87.7504 119.9681 102.7337 106.2571 124.0866 129.3741 128.9126 105.2079 125.486 106.2606 102.7626 101.7947 110.0188 92.0809 130.9587 87.4193 116.8948 103.1704 116.018 113.3946 130.5846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 8 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 9 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 10 -10.0823 175.5215 77.5494 -96.8468 -175.8273 9.7765 17.2921 -71.9666 -175.3804 -75.4534 33.6116 153.8522 163.2219 -17.329 -1.1929 178.2562 -96.0027 83.4464 -173.9232 -0.9114 0.0717 173.0835 11.751 -76.2596 174.262 -174.9256 97.0639 -12.4145 -18.0862 73.1895 176.6562 2.1259 71.8439 -38.11 -155.1427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. -4.23964 0.00324 0.00693 0.01108 0.01356 0.01606 0.02241 0.03882 0.04894 0.06529 0.07461 0.08103 0.08480 0.08561 0.09578 0.10399 0.17665 0.20550 0.21546 0.22296 0.23165 0.31961 0.34146 0.36414 0.37617 0.38139 0.38360 0.38990 0.48252 0.48957 0.66025 0.71359 0.85607 R9 A15 A14 D24 D3 1 -0.49988 -0.26264 -0.25652 -0.25551 0.23942 D8 R4 A6 D30 A21 Angle between quadratic step and forces= 95.13 degrees. 1 2 0.00010146 0.00000003 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.66755 2.54025 2.89015 2.61234 2.05170 2.05310 2.65806 2.53047 2.37990 2.05333 2.34086 2.34734 1.90330 1.57139 2.25992 1.53153 2.09384 1.79304 1.85454 2.16572 2.25800 2.24995 1.83622 2.19014 1.85460 1.79355 1.77665 1.92019 1.60711 2.28566 1.52576 2.04020 1.80066 2.02490 1.97911 2.27913 -0.17597 3.06343 1.35349 -1.69030 -3.06876 0.17063 0.30180 -1.25605 -3.06096 -1.31691 0.58663 2.68523 2.84876 -0.30245 -0.02082 3.11116 -1.67556 1.45641 -3.03553 -0.01591 0.00125 3.02088 0.20509 -1.33098 3.04145 -3.05303 1.69408 -0.21667 -0.31566 1.27740 3.08323 0.03710 1.25391 -0.66514 -2.70775 -0.00000 0.00009 -0.00000 0.00010 -0.00000 -0.00000 -0.00000 0.00009 -0.00026 -0.00000 0.00000 0.00000 -0.00009 0.00005 0.00005 0.00009 0.00004 -0.00011 0.00004 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00011 -0.00015 -0.00016 -0.00009 0.00003 0.00004 0.00011 0.00004 -0.00010 -0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00014 0.00009 0.00005 -0.00001 -0.00003 -0.00011 -0.00004 0.00004 -0.00006 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00006 -0.00001 -0.00000 0.00005 -0.00002 -0.00015 -0.00006 0.00003 -0.00010 -0.00000 0.00003 0.00011 0.00005 -0.00003 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00007 0.00001 0.00007 -0.00000 -0.00001 -0.00001 -0.00007 0.00002 0.00001 0.00000 0.00001 0.00015 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00006 0.00006 0.00005 0.00002 -0.00009 0.00012 -0.00004 -0.00003 0.00004 0.00019 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 0.00019 0.00021 0.00012 0.00010 -0.00008 -0.00009 -0.00016 -0.00014 -0.00030 -0.00030 -0.00004 -0.00003 -0.00013 -0.00013 0.00003 -0.00004 0.00001 -0.00006 0.00010 0.00010 -0.00026 0.00004 0.00004 -0.00032 -0.00015 -0.00003 0.00017 0.00013 -0.00018 -0.00008 -0.00013 0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00007 0.00001 0.00007 -0.00000 -0.00001 -0.00001 -0.00007 0.00002 0.00001 0.00000 0.00001 0.00015 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00006 0.00006 0.00005 0.00002 -0.00009 0.00012 -0.00004 -0.00003 0.00004 0.00019 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 0.00019 0.00021 0.00012 0.00010 -0.00008 -0.00009 -0.00016 -0.00014 -0.00030 -0.00030 -0.00004 -0.00003 -0.00013 -0.00013 0.00003 -0.00004 0.00001 -0.00006 0.00010 0.00010 -0.00026 0.00004 0.00004 -0.00032 -0.00015 -0.00003 0.00017 0.00013 -0.00018 -0.00008 -0.00013 2.66763 2.54024 2.89016 2.61227 2.05170 2.05310 2.65813 2.53048 2.37997 2.05333 2.34085 2.34733 1.90323 1.57141 2.25993 1.53153 2.09385 1.79319 1.85455 2.16568 2.25802 2.24997 1.83626 2.19008 1.85466 1.79360 1.77667 1.92010 1.60723 2.28562 1.52573 2.04023 1.80085 2.02489 1.97909 2.27916 -0.17601 3.06340 1.35346 -1.69031 -3.06858 0.17084 0.30193 -1.25595 -3.06105 -1.31700 0.58647 2.68509 2.84846 -0.30274 -0.02086 3.11112 -1.67570 1.45629 -3.03550 -0.01594 0.00126 3.02082 0.20520 -1.33089 3.04118 -3.05298 1.69412 -0.21700 -0.31581 1.27737 3.08341 0.03723 1.25373 -0.66523 -2.70788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000070 0.000387 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.401260e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 7 9 11 11 2 4 11 3 5 6 9 9 8 10 12 13 1.4116 1.3442 1.5294 1.3824 1.0857 1.0865 1.4066 1.3391 1.2594 1.0866 1.2387 1.2422 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 2 2 2 4 4 7 1 1 3 2 2 6 1 1 7 3 3 3 4 4 8 1 1 12 1 1 1 1 1 1 2 2 2 3 3 3 4 7 8 9 9 9 9 9 9 11 11 11 4 7 11 7 11 11 3 5 5 6 9 9 9 8 9 4 8 10 8 10 10 12 13 13 109.0512 90.0339 129.4836 87.7504 119.9681 102.7337 106.2571 124.0866 129.3741 128.9126 105.2079 125.486 106.2606 102.7626 101.7947 110.0188 92.0809 130.9587 87.4193 116.8948 103.1704 116.018 113.3946 130.5846 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 7 7 11 11 2 7 11 2 4 11 2 2 4 4 7 7 1 1 5 5 2 2 2 6 6 6 1 1 1 1 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 7 8 8 2 2 2 2 2 2 4 4 4 7 7 7 11 11 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 9 8 9 9 3 5 3 5 3 5 9 9 9 8 8 8 12 13 12 13 12 13 6 9 6 9 4 8 10 4 8 10 3 8 10 9 3 4 -10.0823 175.5215 77.5494 -96.8468 -175.8273 9.7765 17.2921 -71.9666 -175.3804 -75.4534 33.6116 153.8522 163.2219 -17.329 -1.1929 178.2562 -96.0027 83.4464 -173.9232 -0.9114 0.0717 173.0835 11.751 -76.2596 174.262 -174.9256 97.0639 -12.4145 -18.0862 73.1895 176.6562 2.1259 71.8439 -38.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 13 13 13 1.00e+00 60 F 0.000000 1.411606 0.000000 2.235220 1.382390 0.000000 1.344241 2.244632 2.249698 0.000000 2.211172 1.085715 2.234735 3.278269 0.000000 3.298652 2.231182 1.086452 3.288057 2.753593 0.000000 2.081495 2.515697 2.853443 2.433093 3.110167 3.645395 0.000000 2.660242 2.864000 2.556664 2.426287 3.654337 3.168575 1.259391 0.000000 2.146654 2.215768 1.406585 1.339067 3.280657 2.221058 2.646583 2.084497 0.000000 3.157837 3.284637 2.272192 2.071256 4.334698 2.756453 3.422219 2.560843 1.086577 0.000000 1.529400 2.660303 3.736073 2.489970 3.010878 4.773697 2.841667 3.781075 3.601291 4.525611 0.000000 2.352782 3.683956 4.539908 2.744827 4.187741 5.620536 3.498985 4.302073 4.052127 4.781169 1.238730 0.000000 2.321779 2.939870 4.245187 3.545119 2.825908 5.164619 3.324288 4.428593 4.459969 5.474786 1.242156 2.253766 0.000000 2.5476333 1.1420825 1.1104746 0.0861 1 -567.759906528 0.0861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=151507591. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.08D-14 2.38D-09 XBig12= 1.09D+02 4.89D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.08D-14 2.38D-09 XBig12= 2.49D+01 9.96D-01. 39 vectors produced by pass 2 Test12= 2.08D-14 2.38D-09 XBig12= 6.45D-01 1.70D-01. 39 vectors produced by pass 3 Test12= 2.08D-14 2.38D-09 XBig12= 1.27D-02 2.74D-02. 39 vectors produced by pass 4 Test12= 2.08D-14 2.38D-09 XBig12= 2.46D-04 5.23D-03. 39 vectors produced by pass 5 Test12= 2.08D-14 2.38D-09 XBig12= 3.95D-06 5.13D-04. 39 vectors produced by pass 6 Test12= 2.08D-14 2.38D-09 XBig12= 2.84D-08 2.79D-05. 27 vectors produced by pass 7 Test12= 2.08D-14 2.38D-09 XBig12= 2.05D-10 1.88D-06. 5 vectors produced by pass 8 Test12= 2.08D-14 2.38D-09 XBig12= 1.56D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.08D-14 2.38D-09 XBig12= 1.33D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 308 with 42 vectors. Isotropic polarizability for W= 0.000000 91.77 Bohr**3. 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