Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 62 62 396 (5D, 7F) 6-311G(d,p) 90 90 C1[X(C13H15O4)] C1[X(C13H15O4)] RM062X 6-311G(d,p) FTS #p opt=(Calcfc,TS,noeigen,recalc=15,maxstep=7) freq 6-311g(d,p)scrf=(smd,solvent=ch2cl2) m062x 220.13670000000008 1 1 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/PTSB/IM_epoxonium_form.log mem=300GB chk=IM_epoxonium_form.chk #p opt=(Calcfc,TS,noeigen,recalc=15,maxstep=7) freq 6-311g(d,p) scrf=( 1/5=1,8=7,10=4,11=1,18=20,26=3,38=1,71=15/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=7,10=4,11=1,18=20,26=3,71=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/5=1,8=7,11=1,18=20,26=3,71=15/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 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 -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 /home/kwy/g16/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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.3832 1.3954 1.0837 1.4002 1.0834 1.3949 1.3515 1.3987 1.0828 1.3907 1.5092 1.085 1.5253 1.0935 1.0927 1.459 1.5276 1.5157 1.5859 1.528 1.0822 1.0846 1.3253 1.0827 1.3788 1.1783 1.4203 1.0916 1.0898 1.0915 1.0877 1.094 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 10 27 11 11 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 12 12 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 12 12 13 13 29 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 27 12 27 12 27 13 13 8 23 30 31 32 -0.2932 -179.7804 179.3028 -0.1844 0.1313 178.7463 -179.4629 -0.8479 0.0375 -179.7763 179.5407 -0.2731 0.3761 -179.1451 -179.8267 0.6521 -179.2183 0.9771 -0.5393 178.8858 178.9906 -1.5842 0.2865 -178.3287 -179.1383 2.2464 -89.1837 28.6842 147.0804 90.2437 -151.8884 -33.4923 -57.3839 -175.3414 57.6226 -178.7628 63.2797 -63.7563 66.6056 -51.3519 -178.3879 -73.442 47.4466 163.3519 130.2449 -52.8402 12.2878 -170.7973 -99.3563 77.5586 60.1018 -59.3299 179.5419 177.4705 58.0388 -63.0893 -68.1497 172.4186 51.2905 -85.5869 158.9655 27.124 87.0944 -96.6853 -173.3001 2.9203 -18.317 157.9033 -49.9466 133.5957 -13.306 169.5961 179.4213 60.7599 -61.8307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 413 A 396 A 664 413 1237.8920100284 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.80D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. saddle point Step number 24 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02408 0.00277 0.00406 0.00670 0.00835 0.00949 0.01454 0.01793 0.01814 0.01833 0.01912 0.02159 0.02393 0.02479 0.02559 0.02873 0.03030 0.03339 0.03500 0.04051 0.04263 0.04450 0.04562 0.04820 0.05191 0.06211 0.06909 0.07287 0.07802 0.08453 0.08550 0.08669 0.10085 0.10548 0.11343 0.11413 0.11700 0.12276 0.12580 0.12813 0.13272 0.13462 0.15680 0.16155 0.17038 0.17827 0.18739 0.18812 0.18936 0.19088 0.19561 0.20381 0.20622 0.21196 0.22959 0.23706 0.24334 0.26269 0.27863 0.28364 0.30068 0.30665 0.32552 0.33549 0.33761 0.34128 0.34503 0.34580 0.34901 0.35097 0.35282 0.35354 0.35700 0.36083 0.36463 0.36590 0.36959 0.37150 0.37322 0.37538 0.38096 0.38154 0.40408 0.43233 0.45317 0.47328 0.48709 0.51465 0.58496 1.01724 1.655325425e-10 -4.88047378e-08 Linear search 1 2 0.00025732 0.00000006 0.00000005 0.00000000 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 R26 R27 R28 R29 R30 R31 R32 R33 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61533 2.63561 2.04798 2.64479 2.04740 2.63677 2.55573 2.64273 2.04631 2.62815 2.84958 2.05048 2.91103 2.06409 2.06507 2.71462 2.89922 2.87607 2.75458 2.75585 2.04780 2.05614 2.44080 2.05535 2.72999 2.20640 2.68330 2.06130 2.06054 2.06188 2.05563 2.06741 2.06675 2.10387 2.08527 2.09403 2.09363 2.12186 2.06768 2.09159 2.02276 2.16883 2.09046 2.11238 2.08033 2.09842 2.09192 2.09279 2.08836 2.09945 2.09523 1.96220 1.93913 1.92076 1.85200 1.91467 1.87189 1.94751 1.89477 2.00065 1.87425 1.85415 1.88778 1.99455 1.41677 1.90400 1.99451 2.01362 2.05839 1.99517 2.09352 2.15803 2.02665 2.01442 1.90346 2.27769 2.09879 2.05858 1.91315 1.89662 1.92891 1.91050 1.91013 1.90438 1.84884 1.93912 1.94065 1.90870 1.90921 1.91594 -0.00467 -3.13956 3.13195 -0.00294 0.00342 3.12690 -3.13318 -0.00970 -0.00077 -3.13975 3.13432 -0.00466 0.00741 -3.12857 -3.13703 0.01018 -3.12254 0.02180 -0.00868 3.12113 3.12740 -0.02598 0.00328 -3.12024 -3.12652 0.03314 -1.59356 0.47912 2.54973 1.53629 -2.67422 -0.60361 -1.03624 -3.09840 1.07220 3.12385 1.06168 -1.05090 1.10709 -0.95508 -3.06766 -1.30807 0.76635 2.78316 2.44821 -0.78167 0.34016 -2.88973 -1.65423 1.39907 0.97947 -1.10777 3.08624 3.13861 1.05136 -1.03781 -1.13695 3.05899 0.96982 -1.47197 2.82330 0.56568 1.34717 -1.68300 -3.06818 0.18484 -0.62277 2.63025 -0.47013 2.56818 -0.50208 2.71721 3.12848 1.05738 -1.08216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00045 -0.00069 -0.00068 -0.00068 -0.00060 -0.00058 -0.00059 -0.00054 -0.00053 -0.00053 -0.00008 -0.00011 -0.00005 0.00000 0.00012 0.00001 0.00013 0.00002 0.00013 -0.00014 -0.00025 0.00034 0.00036 0.00020 0.00021 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00012 0.00002 0.00003 0.00014 -0.00002 -0.00001 0.00001 -0.00006 0.00001 0.00013 -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 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00007 0.00005 0.00003 0.00009 -0.00007 -0.00004 0.00007 -0.00000 -0.00004 -0.00011 0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00010 -0.00001 -0.00011 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00005 -0.00000 -0.00027 -0.00032 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00012 0.00002 0.00012 -0.00005 -0.00017 -0.00012 -0.00005 -0.00017 -0.00012 0.00008 -0.00001 0.00012 0.00016 0.00007 0.00020 0.00015 0.00005 0.00019 0.00025 0.00026 0.00024 -0.00031 -0.00033 -0.00042 -0.00044 -0.00043 -0.00045 -0.00069 -0.00068 -0.00068 -0.00060 -0.00058 -0.00059 -0.00054 -0.00053 -0.00053 -0.00008 -0.00011 -0.00005 0.00000 0.00012 0.00001 0.00013 0.00002 0.00013 -0.00014 -0.00025 0.00034 0.00036 0.00020 0.00021 0.00021 2.61533 2.63561 2.04798 2.64478 2.04740 2.63677 2.55573 2.64273 2.04631 2.62815 2.84957 2.05049 2.91106 2.06409 2.06506 2.71450 2.89924 2.87610 2.75472 2.75583 2.04779 2.05615 2.44074 2.05536 2.73012 2.20638 2.68330 2.06129 2.06055 2.06189 2.05563 2.06741 2.06675 2.10387 2.08527 2.09403 2.09363 2.12186 2.06768 2.09159 2.02277 2.16883 2.09046 2.11239 2.08033 2.09842 2.09192 2.09278 2.08836 2.09946 2.09522 1.96216 1.93911 1.92080 1.85193 1.91471 1.87192 1.94760 1.89470 2.00061 1.87432 1.85414 1.88774 1.99444 1.41682 1.90399 1.99447 2.01364 2.05840 1.99515 2.09353 2.15797 2.02668 2.01445 1.90351 2.27768 2.09875 2.05857 1.91315 1.89660 1.92893 1.91050 1.91013 1.90438 1.84885 1.93911 1.94064 1.90869 1.90922 1.91593 -0.00469 -3.13958 3.13194 -0.00295 0.00342 3.12679 -3.13319 -0.00981 -0.00076 -3.13978 3.13434 -0.00469 0.00741 -3.12862 -3.13698 0.01018 -3.12281 0.02147 -0.00870 3.12111 3.12743 -0.02595 0.00331 -3.12012 -3.12650 0.03326 -1.59361 0.47894 2.54961 1.53624 -2.67439 -0.60373 -1.03616 -3.09842 1.07232 3.12401 1.06175 -1.05070 1.10724 -0.95503 -3.06747 -1.30782 0.76662 2.78341 2.44790 -0.78200 0.33974 -2.89017 -1.65467 1.39861 0.97878 -1.10845 3.08556 3.13801 1.05078 -1.03839 -1.13749 3.05847 0.96929 -1.47205 2.82319 0.56563 1.34717 -1.68288 -3.06817 0.18497 -0.62275 2.63039 -0.47027 2.56793 -0.50174 2.71757 3.12868 1.05758 -1.08195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001062 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.431960e-08 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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.384 1.3947 1.0837 1.3996 1.0834 1.3953 1.3524 1.3985 1.0829 1.3908 1.5079 1.0851 1.5405 1.0923 1.0928 1.4365 1.5342 1.522 1.4577 1.4583 1.0836 1.0881 1.2916 1.0876 1.4446 1.1676 1.4199 1.0908 1.0904 1.0911 1.0878 1.094 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 27 27 13 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 120.543 119.4773 119.9791 119.9563 121.5735 118.4691 119.8392 115.8956 124.265 119.7746 121.0307 119.1939 120.2304 119.8582 119.9079 119.6544 120.2896 120.0478 112.4255 111.1038 110.0514 106.1118 109.7023 107.2515 111.5841 108.5624 114.6288 107.3867 106.2348 108.1621 114.2792 81.1748 109.091 114.2769 115.372 117.9369 114.3146 119.9501 123.6459 116.1183 115.4177 109.0602 130.5018 120.2521 117.9478 109.6153 108.6686 110.5183 109.4637 109.4423 109.1128 105.931 111.1033 111.1909 109.3604 109.3898 109.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 10 27 11 11 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 12 12 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 12 12 13 13 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 27 12 27 12 27 13 13 8 23 30 31 -0.2677 -179.8837 179.4476 -0.1684 0.196 179.158 -179.518 -0.5559 -0.0444 -179.8947 179.5834 -0.2668 0.4244 -179.2536 -179.7386 0.5835 -178.9083 1.2488 -0.4973 178.8276 179.1866 -1.4885 0.1881 -178.7765 -179.1365 1.8989 -91.3043 27.4513 146.0887 88.0229 -153.2215 -34.5841 -59.372 -177.5255 61.4325 178.9833 60.8298 -60.2122 63.4316 -54.7219 -175.764 -74.9472 43.9087 159.4635 140.2723 -44.7865 19.4896 -165.5691 -94.7806 80.1606 56.1195 -63.4708 176.8284 179.829 60.2387 -59.4621 -65.1423 175.2674 55.5666 -84.3377 161.7631 32.4111 77.1869 -96.4287 -175.7938 10.5905 -35.6819 150.7025 -26.9364 147.146 -28.7671 155.6847 179.2487 60.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.383207 0.000000 2.410293 1.400199 0.000000 2.785612 2.418733 1.394907 0.000000 2.408252 2.785611 2.416210 1.398742 0.000000 1.395353 2.412713 2.791774 2.418978 1.390659 0.000000 3.792204 4.294758 3.798217 2.516934 1.509245 2.510698 0.000000 4.584181 5.084114 4.581022 3.357967 2.535123 3.362121 1.525291 0.000000 4.236575 4.982727 4.850500 3.910580 2.888048 3.112156 2.407197 1.458969 0.000000 4.787303 5.830165 5.936801 5.031613 3.758806 3.597395 3.124907 2.579091 1.585861 0.000000 5.902179 6.755847 6.641166 5.627535 4.555761 4.727593 3.691596 2.541631 1.803500 1.528014 0.000000 6.516872 7.252807 6.911455 5.721189 4.746713 5.234713 3.552274 2.374365 2.444677 2.416082 1.325268 0.000000 5.981978 6.558734 6.026457 4.728579 3.887249 4.671300 2.532476 1.527562 2.409062 2.853848 2.317682 1.378773 0.000000 1.083657 2.136435 3.390428 3.869222 3.390856 2.152068 4.661066 5.390146 4.821737 5.123805 6.353215 7.109604 6.728181 0.000000 2.157841 1.083411 2.139961 3.389791 3.868782 3.403992 5.377923 6.132098 5.958939 6.786371 7.722373 8.280409 7.620801 2.484359 0.000000 3.607976 2.332215 1.351536 2.428145 3.682017 4.140714 4.944552 5.645300 6.017455 7.209465 7.797284 8.002321 7.055735 4.467641 2.519960 0.000000 3.868244 3.407608 2.162385 1.082807 2.146512 3.393119 2.702999 3.407537 4.289053 5.507118 5.876298 5.745681 4.605708 4.951818 4.290961 2.721004 0.000000 4.536891 4.802726 4.038548 2.663432 2.158944 3.376692 1.093457 2.093566 3.322330 4.075996 4.431259 3.995050 2.729436 5.480336 5.861882 4.994072 2.437130 0.000000 4.035080 4.789637 4.524070 3.360458 2.149318 2.666894 1.092699 2.157570 2.704554 2.816377 3.654895 3.540179 2.711692 4.736217 5.856248 5.744063 3.661759 1.756271 0.000000 5.015419 5.160174 4.419239 3.315057 3.086726 4.077303 2.579525 1.515750 2.333168 3.805939 3.421884 3.250155 2.487537 5.909882 6.117645 5.214324 3.108685 2.795291 3.503562 0.000000 4.600194 5.751174 6.096702 5.404963 4.140992 3.625084 3.859915 3.433276 2.169750 1.082153 2.260781 3.385448 3.905881 4.722565 6.607083 7.384532 6.036429 4.896038 3.554362 4.502808 0.000000 4.853647 5.924763 5.986981 4.992930 3.645230 3.550436 2.812403 2.697897 2.231626 1.084595 2.245134 2.632614 2.772989 5.222290 6.922164 7.285969 5.431518 3.670573 2.164061 4.146422 1.863216 0.000000 6.760857 7.241302 6.561651 5.190475 4.498349 5.441314 3.039683 2.433905 3.547909 3.915122 3.404805 2.246736 1.178349 7.567148 8.314181 7.497695 4.867077 2.810144 3.171210 3.152691 4.989587 3.618621 0.000000 5.559224 5.532342 4.562128 3.373667 3.425628 4.637304 2.815289 2.127665 3.292933 4.655939 4.262995 3.803405 2.767494 6.538299 6.483878 5.185105 2.822531 2.589652 3.789352 1.091577 5.442457 4.812308 3.019886 0.000000 4.328736 4.323404 3.618385 2.752557 2.762106 3.637530 2.832121 2.145656 2.540954 4.114005 3.981478 4.101475 3.434789 5.228426 5.209949 4.369448 2.730436 3.186510 3.823163 1.089774 4.595961 4.542026 4.165581 1.780713 0.000000 5.840781 6.033440 5.368350 4.355698 4.083765 4.926010 3.512667 2.160211 2.600497 3.986223 3.205065 3.044304 2.668438 6.655303 6.945075 6.111758 4.156723 3.766798 4.308728 1.091465 4.653082 4.503803 3.377944 1.776534 1.781434 0.000000 6.467956 7.287879 7.222340 6.311023 5.330571 5.425541 4.619956 3.352034 2.446632 2.326063 1.082689 2.080849 3.196218 6.850893 8.188699 8.324552 6.570322 5.365942 4.679411 3.885950 2.677256 3.212304 4.248086 4.797234 4.350512 3.403554 0.000000 2.155584 3.394351 3.876575 3.402864 2.151214 1.084977 2.713815 3.438911 2.935876 2.926843 4.271068 4.880355 4.525193 2.482009 4.301887 5.225188 4.287624 3.700506 2.472811 4.452083 2.847101 2.796800 5.352474 5.106845 4.196710 5.183475 4.999921 0.000000 4.784918 3.637464 2.375729 2.805017 4.202852 5.019896 5.154080 5.756163 6.408825 7.718202 8.097830 8.094913 7.023457 5.736980 3.938091 1.420298 2.511231 4.928280 6.064168 5.104926 8.060331 7.760477 7.286807 4.798008 4.402364 5.978699 8.639494 6.083446 0.000000 5.605354 4.343427 3.248096 3.868974 5.261275 5.994359 6.241753 6.812319 7.433513 8.764530 9.125525 9.135723 8.073201 6.479382 4.404426 2.011942 3.590563 5.997925 7.146647 6.076500 9.069012 8.833049 8.317007 5.744473 5.341407 6.887755 9.623151 7.071373 1.087731 0.000000 5.005456 3.996913 2.695738 2.789979 4.121264 5.063914 4.898304 5.225875 5.906417 7.329795 7.521974 7.485645 6.455534 5.997402 4.425614 2.081306 2.314881 4.678661 5.908730 4.348459 7.721503 7.469376 6.739644 4.017299 3.654054 5.124966 7.989524 6.085868 1.093983 1.780277 0.000000 5.019384 4.010563 2.704208 2.792845 4.130771 5.076675 4.912325 5.699423 6.529800 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0.86893 0.88226 0.89404 0.90989 0.92711 0.93409 0.94464 0.95048 0.98121 0.98778 1.00561 1.02076 1.03279 1.03730 1.05171 1.05747 1.07945 1.09661 1.10455 1.11638 1.13703 1.15843 1.16602 1.17510 1.19558 1.21466 1.22781 1.24011 1.26369 1.28416 1.29299 1.30538 1.33521 1.34563 1.38122 1.39094 1.40911 1.42905 1.43092 1.45141 1.46591 1.47162 1.48340 1.48827 1.49371 1.50220 1.51077 1.51413 1.52798 1.53213 1.54736 1.56310 1.56558 1.57051 1.58457 1.58773 1.59696 1.59983 1.60816 1.62527 1.63308 1.63811 1.64528 1.65080 1.66782 1.67899 1.68661 1.69585 1.71473 1.71595 1.72322 1.73628 1.73727 1.75847 1.76407 1.77847 1.78199 1.78988 1.79923 1.81547 1.82251 1.84005 1.87667 1.89390 1.89656 1.92427 1.93133 1.93859 1.94331 1.94504 1.95950 1.96672 1.98654 1.99357 2.00875 2.01278 2.02200 2.04006 2.06872 2.08375 2.09412 2.10071 2.12102 2.12987 2.15320 2.17333 2.19207 2.22014 2.24289 2.26687 2.28785 2.30081 2.32390 2.33875 2.34365 2.35616 2.37773 2.40182 2.41431 2.43741 2.44170 2.47401 2.49491 2.50454 2.51514 2.52224 2.53407 2.54816 2.56612 2.56883 2.58322 2.59798 2.60371 2.61995 2.63280 2.63546 2.63668 2.64731 2.66337 2.68733 2.69008 2.69689 2.70112 2.71387 2.75237 2.76480 2.78725 2.80233 2.81852 2.82714 2.83574 2.84852 2.86400 2.87866 2.89942 2.90233 2.91222 2.93138 2.94349 2.95481 2.96579 2.99097 3.04464 3.06624 3.08298 3.10932 3.11007 3.12031 3.12786 3.14964 3.16728 3.18104 3.22800 3.24693 3.28222 3.30613 3.32851 3.37308 3.38071 3.39444 3.43132 3.44756 3.49181 3.53760 3.55523 3.59833 3.64754 3.65270 3.70241 3.71856 3.73967 3.80951 3.82008 3.83599 3.84871 3.85285 3.87633 3.99029 4.03405 4.04913 4.10195 4.13117 4.15870 4.16466 4.17142 4.22413 4.29250 4.39116 4.85939 4.96203 5.00111 5.01947 5.04987 5.13290 5.17308 5.27342 5.39466 5.51850 5.64379 5.86233 5.87915 23.59655 23.70156 23.74185 23.79380 23.83552 23.93715 23.95264 23.98574 23.99402 24.03574 24.14266 24.17427 24.25393 49.91440 49.96410 50.02926 50.07052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H -0.144700 -0.142581 0.178711 -0.141254 -0.108189 -0.127839 -0.283489 -0.164286 -0.329711 -0.071061 0.272457 -0.254469 0.525527 0.157454 0.161957 -0.378008 0.182359 0.223603 0.217467 -0.287975 0.261393 0.273417 -0.283223 0.195992 0.200196 0.182816 0.274810 0.157597 -0.228795 0.170113 0.153223 0.156485 1.00000 10.3892 3.6820 2.6554 11.3378 -64.3673 -76.0544 -93.7757 27.0281 10.6016 -2.2391 13.6985 2.0114 -15.7099 27.0281 10.6016 -2.2391 113.1680 24.2494 14.9862 -3.0500 42.9689 53.2000 36.5388 -0.3863 13.1617 -3.3010 -3916.9682 -1028.6391 -363.7607 344.7068 152.7360 114.9508 0.0950 28.0506 10.9142 -720.9712 -719.3654 -260.2268 11.8332 19.0344 47.8437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.383971 0.000000 2.410091 1.399560 0.000000 2.784918 2.418472 1.395316 0.000000 2.408071 2.786174 2.416741 1.398473 0.000000 1.394707 2.412968 2.791624 2.418345 1.390756 0.000000 3.790756 4.294000 3.797587 2.515818 1.507931 2.509856 0.000000 4.560628 5.073700 4.586159 3.372171 2.533601 3.337846 1.540453 0.000000 4.309658 5.069050 4.943263 4.000936 2.970118 3.181015 2.462653 1.436515 0.000000 4.891415 5.909692 5.977681 5.044500 3.788109 3.687832 3.098728 2.431121 1.457661 0.000000 6.074623 6.936514 6.809958 5.774091 4.693878 4.880797 3.776816 2.597718 1.897167 1.458333 0.000000 6.633457 7.353124 6.992348 5.796499 4.845848 5.356007 3.646348 2.426595 2.478885 2.382387 1.291616 0.000000 5.959811 6.537837 6.004394 4.703084 3.858790 4.646587 2.496291 1.534203 2.394679 2.706973 2.314531 1.444649 0.000000 1.083742 2.136815 3.390052 3.868623 3.390894 2.151802 4.659955 5.358765 4.882138 5.253696 6.525168 7.234496 6.707710 0.000000 2.158567 1.083438 2.139682 3.389841 3.869384 3.404132 5.377199 6.120291 6.043511 6.874101 7.909912 8.379675 7.601147 2.484622 0.000000 3.609014 2.332629 1.352435 2.429180 3.683164 4.141500 4.944465 5.657504 6.111624 7.239945 7.967686 8.068828 7.035453 4.468445 2.520563 0.000000 3.867623 3.407281 2.162697 1.082860 2.146069 3.392572 2.701965 3.437841 4.373976 5.486989 6.002075 5.797265 4.579383 4.951306 4.290988 2.721625 0.000000 4.537667 4.801476 4.034727 2.657561 2.157079 3.378962 1.092269 2.121303 3.363773 4.022397 4.478307 4.050861 2.677076 5.482824 5.860828 4.989241 2.427702 0.000000 4.031440 4.784319 4.517146 3.352870 2.144296 2.665601 1.092785 2.168461 2.748442 2.833063 3.721229 3.674322 2.681829 4.734470 5.850874 5.737016 3.653753 1.759320 0.000000 5.022267 5.174788 4.438931 3.333525 3.094335 4.079525 2.577481 1.521951 2.366935 3.687233 3.518025 3.230650 2.475029 5.913558 6.133011 5.237537 3.129398 2.777116 3.504126 0.000000 4.814655 5.947924 6.250133 5.516493 4.254252 3.806476 3.887946 3.329233 2.081427 1.083647 2.157623 3.314943 3.776319 4.963071 6.817012 7.532489 6.109841 4.899426 3.595829 4.445885 0.000000 4.894603 5.952426 5.993782 4.984491 3.645403 3.584730 2.781869 2.594988 2.147751 1.088063 2.190298 2.693734 2.667039 5.278393 6.954437 7.287823 5.406009 3.630754 2.166485 4.065664 1.824591 0.000000 6.701266 7.192815 6.522236 5.148787 4.439629 5.376072 2.970674 2.458415 3.526030 3.738976 3.349104 2.269320 1.167575 7.504402 8.267846 7.468554 4.836438 2.730883 3.079173 3.177496 4.822373 3.462683 0.000000 5.548850 5.528872 4.563238 3.371579 3.412982 4.622477 2.795325 2.149600 3.321932 4.527334 4.326736 3.768282 2.742475 6.526287 6.482267 5.192011 2.824709 2.551472 3.771120 1.090791 5.377576 4.720402 3.043861 0.000000 4.342574 4.347198 3.650155 2.784419 2.779342 3.646276 2.837371 2.137217 2.592220 4.033166 4.114297 4.101213 3.422353 5.237273 5.233551 4.404109 2.763953 3.178951 3.830194 1.090392 4.590615 4.482243 4.180625 1.780846 0.000000 5.854107 6.054062 5.392035 4.376078 4.095158 4.934000 3.513767 2.161236 2.613791 3.848415 3.291738 2.982834 2.676098 6.665821 6.966937 6.138712 4.176721 3.748642 4.314528 1.091101 4.559514 4.418446 3.433650 1.781189 1.777233 0.000000 6.685432 7.532836 7.465572 6.525784 5.515043 5.611037 4.740038 3.450706 2.561713 2.251076 1.087645 2.021910 3.242156 7.058918 8.444783 8.581190 6.771422 5.455997 4.758904 4.068336 2.532332 3.141730 4.251146 4.948887 4.574085 3.591313 0.000000 2.156193 3.395514 3.876610 3.401671 2.150076 1.085070 2.711264 3.398697 2.971709 3.043333 4.399045 5.011836 4.496948 2.483531 4.303181 5.226216 4.286220 3.704312 2.475227 4.442375 3.035104 2.848211 5.275767 5.083846 4.191675 5.178770 5.136771 0.000000 4.784978 3.637153 2.375994 2.805456 4.203003 5.019732 5.153256 5.778998 6.498112 7.715372 8.247920 8.136715 7.001509 5.736952 3.938230 1.419940 2.511547 4.920984 6.056285 5.127227 8.169527 7.744730 7.268373 4.807276 4.435217 6.002443 8.882154 6.083106 0.000000 5.606036 4.343680 3.248722 3.869595 5.261666 5.994578 6.240983 6.834593 7.522709 8.763486 9.279489 9.172479 8.052229 6.479999 4.405242 2.011825 3.590870 5.990745 7.138791 6.098731 9.184114 8.818463 8.302538 5.755225 5.372900 6.911818 9.874772 7.071546 1.087791 0.000000 5.002421 3.994392 2.694886 2.789726 4.119535 5.060787 4.896037 5.248669 5.990345 7.304609 7.669499 7.510256 6.438514 5.993721 4.423401 2.081291 2.315631 4.666473 5.901725 4.370300 7.802690 7.440589 6.738618 4.029272 3.683702 5.148471 8.236207 6.081073 1.094027 1.780231 0.000000 5.022449 4.012723 2.705845 2.793886 4.132520 5.079403 4.912781 5.729844 6.617313 7.738284 8.290171 8.065432 6.813571 6.013374 4.440146 2.082083 2.296629 4.497896 5.744531 5.235541 8.285376 7.623947 6.925218 4.766693 4.730207 6.189718 9.026114 6.096019 1.093676 1.780268 1.789594 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9996165 0.2697471 0.2341221 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.81D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9670 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.08D-01 9.33D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 2.23D-02 3.36D-02. 93 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 5.89D-04 2.99D-03. 93 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 6.34D-06 3.12D-04. 93 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 3.43D-08 1.89D-05. 93 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 1.30D-10 1.38D-06. 66 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 4.20D-13 4.82D-08. 13 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 1.56D-15 3.61D-09. 2 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 1.87D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 639 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.314 5.480 204.662 -16.960 9.702 136.860 4.08744460e+00 1.44860635e+00 1.04470964e+00 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 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 1 6 1 1 1 -0.000444483 0.000011916 -0.000255588 0.000260126 0.000343113 0.000129432 -0.000204679 -0.000463400 -0.000049738 -0.000087548 -0.000254235 -0.000231539 -0.000871862 0.000361242 0.000029561 0.000643388 -0.000049106 -0.000154203 0.001255603 0.009210103 -0.006874208 0.008274836 -0.016473579 0.010237820 -0.049563887 -0.020134711 -0.010411812 -0.003708375 0.048294827 0.038055614 0.048611737 -0.025886635 -0.040542983 -0.017089594 -0.004059207 0.015029040 0.013579317 0.005620979 -0.009786093 0.000034600 -0.000047132 0.000061457 0.000017968 0.000007117 0.000049054 0.000419170 0.000375244 0.000106298 -0.000054607 -0.000010560 0.000024406 0.001608747 -0.000717963 -0.001799602 -0.000143068 -0.000361693 0.000418118 0.000481336 0.008221926 -0.002907669 -0.000758855 0.000457661 0.001289815 -0.000666182 -0.000034571 -0.000254581 -0.001453949 -0.006381445 0.004848882 0.000640203 0.000968419 0.001262912 -0.000415044 -0.000405439 -0.000508401 -0.000323955 -0.000530654 -0.000081567 0.000058552 0.001896888 0.002187880 -0.000086724 0.000132604 0.000222110 -0.000005510 -0.000166176 0.000018375 0.000017942 0.000025264 -0.000024260 -0.000013973 0.000035080 -0.000049574 -0.000011227 0.000014124 -0.000038958 0.049563887 0.011651813 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -804.947377385311 -804.947378999596 -0.000001614285 -804.947379081407 -0.000000081810 -804.947379082961 -0.000000001554 -804.947379084295 -0.000000001334 -804.947379084343 -0.000000000047 -804.947379084 6 8.020391847844e+02 -4.333932400377e+03 1.489909873654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264951603 LenY= 40264780593 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT38988.200S 2021-10-27T13:11:04.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 C C C C C C C C O C C O C O C O C 0.012755 0.019377 0.178711 0.041105 -0.108189 0.029758 0.157582 -0.164286 -0.329711 0.463750 0.547266 -0.254469 0.525527 -0.378008 0.291029 -0.283223 0.251027 1.00000 -19.77479 -19.75225 -19.70628 -19.65807 -10.75678 -10.75530 -10.68252 -10.66650 -10.61650 -10.58740 -10.58063 -10.57165 -10.56534 -10.55480 -10.55265 -10.54859 -10.54765 -1.35390 -1.27674 -1.25572 -1.20196 -0.99630 -0.97278 -0.91018 -0.87629 -0.85805 -0.85479 -0.82462 -0.79391 -0.77424 -0.71980 -0.69799 -0.68882 -0.67744 -0.66802 -0.63752 -0.61681 -0.60279 -0.58965 -0.57920 -0.57129 -0.56633 -0.56564 -0.55397 -0.52808 -0.52550 -0.51169 -0.50311 -0.49488 -0.48893 -0.48635 -0.47180 -0.46575 -0.45734 -0.44105 -0.43729 -0.42674 -0.41244 -0.39829 -0.39711 -0.32123 -0.28875 -0.09257 -0.02026 0.00503 0.02394 0.05636 0.06873 0.07432 0.08461 0.09048 0.10632 0.10770 0.11776 0.12491 0.12999 0.13587 0.14566 0.14925 0.15651 0.16285 0.16609 0.17156 0.18182 0.19169 0.19447 0.21332 0.21475 0.23468 0.24790 0.26821 0.27507 0.29500 0.29626 0.31235 0.31686 0.33200 0.33761 0.34808 0.35266 0.36375 0.36868 0.38119 0.39212 0.40461 0.40973 0.41725 0.42443 0.42897 0.44306 0.45401 0.45889 0.46644 0.47089 0.47441 0.47776 0.48887 0.50080 0.50499 0.51026 0.52080 0.52830 0.53955 0.54441 0.55876 0.56105 0.56540 0.58233 0.58527 0.59405 0.61125 0.61756 0.62841 0.63006 0.63417 0.63701 0.64219 0.64573 0.65508 0.65679 0.66426 0.67567 0.67840 0.68687 0.69326 0.69625 0.70107 0.71848 0.72143 0.75816 0.76571 0.76912 0.79950 0.80441 0.82801 0.83099 0.85433 0.86911 0.87105 0.89222 0.89330 0.91034 0.92745 0.93100 0.94615 0.95110 0.97392 0.99435 1.00308 1.00934 1.02453 1.03363 1.05103 1.05526 1.08206 1.09366 1.09532 1.11724 1.13540 1.16192 1.16464 1.16993 1.19584 1.21029 1.22182 1.23675 1.24872 1.27687 1.28601 1.30385 1.32829 1.33971 1.38679 1.38985 1.41101 1.42947 1.44577 1.46335 1.47179 1.48059 1.48402 1.49355 1.49518 1.50822 1.51299 1.51865 1.53736 1.54215 1.55464 1.56488 1.56732 1.57613 1.58508 1.59432 1.59763 1.60550 1.61077 1.62559 1.62930 1.64006 1.65060 1.65848 1.66316 1.68183 1.68746 1.69328 1.71427 1.71561 1.72075 1.73427 1.74022 1.75511 1.76569 1.77065 1.78475 1.78603 1.79633 1.80859 1.82457 1.84592 1.86345 1.89761 1.90045 1.91847 1.92661 1.93422 1.94292 1.94932 1.96329 1.96689 1.99027 1.99504 2.01304 2.02157 2.03487 2.06167 2.07019 2.10008 2.10105 2.11290 2.12067 2.12817 2.15938 2.19367 2.20312 2.22101 2.24965 2.28344 2.28966 2.30957 2.33253 2.34164 2.34845 2.35386 2.38011 2.40138 2.41817 2.43713 2.44177 2.47084 2.48539 2.49542 2.51504 2.51918 2.53724 2.55942 2.57383 2.58625 2.59274 2.60028 2.61524 2.62055 2.63468 2.63663 2.64355 2.66158 2.66952 2.68823 2.69355 2.70008 2.71870 2.75274 2.75779 2.76296 2.77352 2.79711 2.80595 2.82592 2.83417 2.85064 2.87126 2.87245 2.89427 2.90721 2.92733 2.93819 2.94784 2.97222 2.97662 3.00598 3.05039 3.06609 3.09343 3.10940 3.11390 3.12001 3.12709 3.15761 3.16616 3.19865 3.24884 3.25675 3.27763 3.30597 3.35620 3.37707 3.38831 3.40444 3.42973 3.44858 3.49226 3.53613 3.54482 3.59751 3.64664 3.65151 3.70271 3.76130 3.80943 3.81529 3.82984 3.84416 3.85083 3.86412 3.90426 3.96168 4.03451 4.07663 4.10265 4.13040 4.13837 4.16355 4.20158 4.22456 4.28302 4.37295 4.85978 4.93779 4.99210 5.01959 5.06121 5.11829 5.22575 5.29046 5.39482 5.58719 5.68950 5.85237 5.86273 23.59816 23.71637 23.75428 23.82768 23.89002 23.93802 23.95287 23.98406 23.99379 24.03212 24.14295 24.17279 24.25420 49.91036 49.98273 50.02939 50.05576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H -0.144219 -0.142759 0.177080 -0.140337 -0.111826 -0.124717 -0.285685 -0.128570 -0.328451 -0.123966 0.309698 -0.247144 0.503120 0.157456 0.161765 -0.378500 0.181555 0.224696 0.219466 -0.295224 0.249145 0.261167 -0.246331 0.195314 0.201228 0.183121 0.267009 0.155687 -0.228792 0.169926 0.152963 0.156124 1.00000 4.44573755e+00 1.10749791e+00 8.53914194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2999 2.8150 2.1704 11.8458 -58.4635 -76.7380 -94.9899 25.6855 9.2893 -1.9833 18.2670 -0.0075 -18.2594 25.6855 9.2893 -1.9833 147.6651 16.3135 12.8359 -1.8190 43.2135 50.9937 33.5518 -1.5134 12.1164 -1.1429 -3843.6881 -1007.6962 -373.3451 361.9463 151.4001 97.9352 2.8336 21.8802 9.5232 -716.9767 -741.3792 -257.1460 21.4734 16.7693 45.6578 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -804.9473791 9.436E-9 1.487E-5 13.2382531,0.2165651,-13.4548181,19.1838648,-7.1505411,1.2658833 C01 [X(C13H15O4)] -4.4317247 -1.1330027 0.8924264 0.000001260 -0.000001028 0.000021127 0.000001434 0.000003301 0.000010533 0.000001615 0.000000487 -0.000007728 0.000000848 -0.000003905 -0.000013043 0.000000267 -0.000004016 0.000005738 -0.000001824 -0.000006428 0.000026893 -0.000007105 -0.000023607 -0.000008093 -0.000000008 -0.000023794 -0.000006188 0.000028933 0.000041389 0.000039176 -0.000024645 -0.000006003 0.000011457 -0.000000900 0.000012198 0.000002864 -0.000017597 -0.000026619 0.000011385 0.000011519 -0.000000994 -0.000009149 0.000002127 -0.000000369 0.000034322 0.000001881 0.000006947 0.000014768 -0.000000966 0.000006349 -0.000007482 -0.000002635 -0.000003555 -0.000017315 -0.000004194 -0.000014735 -0.000005136 -0.000005452 -0.000021207 0.000007082 0.000001480 0.000011327 -0.000010990 0.000002799 0.000004505 0.000031315 0.000006570 -0.000010897 0.000012965 -0.000002102 -0.000010241 -0.000011940 0.000002351 0.000005772 -0.000025636 0.000000276 0.000015824 -0.000008642 -0.000000676 0.000021632 -0.000014756 0.000010332 0.000014606 0.000023359 0.000000318 -0.000009165 0.000020145 -0.000000008 0.000006160 -0.000031182 -0.000001307 0.000009856 -0.000033794 -0.000000583 0.000011954 -0.000030612 -0.000004011 -0.000005743 -0.000031442 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C13H15O4)] RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(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 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "IM_epoxonium_form.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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.384 1.3947 1.0837 1.3996 1.0834 1.3953 1.3524 1.3985 1.0829 1.3908 1.5079 1.0851 1.5405 1.0923 1.0928 1.4365 1.5342 1.522 1.4577 1.4583 1.0836 1.0881 1.2916 1.0876 1.4446 1.1676 1.4199 1.0908 1.0904 1.0911 1.0878 1.094 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 27 27 13 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 120.543 119.4773 119.9791 119.9563 121.5735 118.4691 119.8392 115.8956 124.265 119.7746 121.0307 119.1939 120.2304 119.8582 119.9079 119.6544 120.2896 120.0478 112.4255 111.1038 110.0514 106.1118 109.7023 107.2515 111.5841 108.5624 114.6288 107.3867 106.2348 108.1621 114.2792 81.1748 109.091 114.2769 115.372 117.9369 114.3146 119.9501 123.6459 116.1183 115.4177 109.0602 130.5018 120.2521 117.9478 109.6153 108.6686 110.5183 109.4637 109.4423 109.1128 105.931 111.1033 111.1909 109.3604 109.3898 109.775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 10 27 11 11 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 12 12 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 12 12 13 13 29 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 27 12 27 12 27 13 13 8 23 30 31 32 -0.2677 -179.8837 179.4476 -0.1684 0.196 179.158 -179.518 -0.5559 -0.0444 -179.8947 179.5834 -0.2668 0.4244 -179.2536 -179.7386 0.5835 -178.9083 1.2488 -0.4973 178.8276 179.1866 -1.4885 0.1881 -178.7765 -179.1365 1.8989 -91.3043 27.4513 146.0887 88.0229 -153.2215 -34.5841 -59.372 -177.5255 61.4325 178.9833 60.8298 -60.2122 63.4316 -54.7219 -175.764 -74.9472 43.9087 159.4635 140.2723 -44.7865 19.4896 -165.5691 -94.7806 80.1606 56.1195 -63.4708 176.8284 179.829 60.2387 -59.4621 -65.1423 175.2674 55.5666 -84.3377 161.7631 32.4111 77.1869 -96.4287 -175.7938 10.5905 -35.6819 150.7025 -26.9364 147.146 -28.7671 155.6847 179.2487 60.5832 -62.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02591 0.00291 0.00436 0.00566 0.00774 0.00930 0.01454 0.01692 0.01773 0.01812 0.01876 0.02140 0.02354 0.02467 0.02503 0.02897 0.03036 0.03359 0.03713 0.04103 0.04291 0.04394 0.04611 0.04975 0.05318 0.06884 0.07376 0.07701 0.08145 0.08555 0.08615 0.08670 0.10123 0.10540 0.11078 0.11416 0.11643 0.12301 0.12608 0.12702 0.13171 0.13454 0.14562 0.15601 0.16975 0.17836 0.18775 0.18814 0.18920 0.19493 0.19632 0.20298 0.21165 0.21623 0.22699 0.23038 0.24250 0.27736 0.27893 0.28420 0.28754 0.31312 0.33525 0.33740 0.33907 0.34319 0.34733 0.34883 0.35017 0.35272 0.35327 0.35484 0.35596 0.36045 0.36160 0.36497 0.36520 0.36585 0.36934 0.37204 0.38106 0.40217 0.40780 0.43244 0.47361 0.48739 0.51449 0.52415 0.58329 1.07049 D67 A32 D69 D63 D62 1 -0.43443 0.40390 0.36015 -0.31708 0.20927 D68 R25 D60 D43 D70 Angle between quadratic step and forces= 70.20 degrees. 1 2 0.00028614 0.00000006 0.00000005 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 R26 R27 R28 R29 R30 R31 R32 R33 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61533 2.63561 2.04798 2.64479 2.04740 2.63677 2.55573 2.64273 2.04631 2.62815 2.84958 2.05048 2.91103 2.06409 2.06507 2.71462 2.89922 2.87607 2.75458 2.75585 2.04780 2.05614 2.44080 2.05535 2.72999 2.20640 2.68330 2.06130 2.06054 2.06188 2.05563 2.06741 2.06675 2.10387 2.08527 2.09403 2.09363 2.12186 2.06768 2.09159 2.02276 2.16883 2.09046 2.11238 2.08033 2.09842 2.09192 2.09279 2.08836 2.09945 2.09523 1.96220 1.93913 1.92076 1.85200 1.91467 1.87189 1.94751 1.89477 2.00065 1.87425 1.85415 1.88778 1.99455 1.41677 1.90400 1.99451 2.01362 2.05839 1.99517 2.09352 2.15803 2.02665 2.01442 1.90346 2.27769 2.09879 2.05858 1.91315 1.89662 1.92891 1.91050 1.91013 1.90438 1.84884 1.93912 1.94065 1.90870 1.90921 1.91594 -0.00467 -3.13956 3.13195 -0.00294 0.00342 3.12690 -3.13318 -0.00970 -0.00077 -3.13975 3.13432 -0.00466 0.00741 -3.12857 -3.13703 0.01018 -3.12254 0.02180 -0.00868 3.12113 3.12740 -0.02598 0.00328 -3.12024 -3.12652 0.03314 -1.59356 0.47912 2.54973 1.53629 -2.67422 -0.60361 -1.03624 -3.09840 1.07220 3.12385 1.06168 -1.05090 1.10709 -0.95508 -3.06766 -1.30807 0.76635 2.78316 2.44821 -0.78167 0.34016 -2.88973 -1.65423 1.39907 0.97947 -1.10777 3.08624 3.13861 1.05136 -1.03781 -1.13695 3.05899 0.96982 -1.47197 2.82330 0.56568 1.34717 -1.68300 -3.06818 0.18484 -0.62277 2.63025 -0.47013 2.56818 -0.50208 2.71721 3.12848 1.05738 -1.08216 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00011 0.00001 0.00003 0.00014 -0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00018 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00009 0.00006 0.00003 0.00009 -0.00007 -0.00004 0.00007 -0.00001 -0.00004 -0.00010 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00004 0.00000 -0.00005 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00014 -0.00001 -0.00014 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00007 0.00007 -0.00001 -0.00029 -0.00035 -0.00003 -0.00006 0.00004 0.00002 0.00003 0.00016 0.00006 0.00019 -0.00007 -0.00022 -0.00015 -0.00010 -0.00024 -0.00018 0.00013 0.00003 0.00017 0.00023 0.00013 0.00026 0.00021 0.00011 0.00025 0.00028 0.00029 0.00027 -0.00035 -0.00037 -0.00046 -0.00049 -0.00047 -0.00050 -0.00069 -0.00068 -0.00069 -0.00060 -0.00059 -0.00060 -0.00054 -0.00052 -0.00053 -0.00010 -0.00012 -0.00006 0.00004 0.00013 0.00004 0.00013 0.00006 0.00016 -0.00021 -0.00030 0.00040 0.00043 0.00022 0.00022 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00011 0.00001 0.00003 0.00014 -0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00018 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00009 0.00006 0.00003 0.00009 -0.00007 -0.00004 0.00007 -0.00001 -0.00004 -0.00010 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00004 0.00000 -0.00005 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00014 -0.00001 -0.00014 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00007 0.00007 -0.00001 -0.00029 -0.00035 -0.00003 -0.00006 0.00004 0.00002 0.00003 0.00016 0.00006 0.00019 -0.00007 -0.00022 -0.00015 -0.00010 -0.00024 -0.00018 0.00013 0.00003 0.00017 0.00023 0.00013 0.00026 0.00021 0.00011 0.00025 0.00028 0.00029 0.00027 -0.00035 -0.00037 -0.00046 -0.00049 -0.00047 -0.00050 -0.00069 -0.00068 -0.00069 -0.00060 -0.00059 -0.00060 -0.00054 -0.00052 -0.00053 -0.00010 -0.00012 -0.00006 0.00004 0.00013 0.00004 0.00013 0.00006 0.00016 -0.00021 -0.00030 0.00040 0.00043 0.00022 0.00022 0.00023 2.61533 2.63561 2.04798 2.64478 2.04740 2.63677 2.55573 2.64273 2.04631 2.62815 2.84957 2.05049 2.91106 2.06409 2.06506 2.71451 2.89923 2.87610 2.75472 2.75582 2.04779 2.05615 2.44075 2.05536 2.73017 2.20638 2.68330 2.06129 2.06054 2.06189 2.05563 2.06741 2.06675 2.10387 2.08527 2.09403 2.09363 2.12185 2.06768 2.09159 2.02277 2.16883 2.09046 2.11239 2.08033 2.09842 2.09193 2.09277 2.08836 2.09946 2.09522 1.96216 1.93912 1.92081 1.85191 1.91472 1.87192 1.94761 1.89470 2.00061 1.87432 1.85414 1.88774 1.99445 1.41679 1.90399 1.99448 2.01364 2.05841 1.99515 2.09354 2.15797 2.02668 2.01444 1.90350 2.27769 2.09875 2.05857 1.91315 1.89660 1.92892 1.91050 1.91012 1.90439 1.84885 1.93911 1.94064 1.90869 1.90922 1.91594 -0.00470 -3.13959 3.13194 -0.00296 0.00342 3.12676 -3.13319 -0.00985 -0.00075 -3.13979 3.13435 -0.00469 0.00741 -3.12864 -3.13696 0.01017 -3.12283 0.02145 -0.00871 3.12107 3.12744 -0.02596 0.00332 -3.12007 -3.12646 0.03333 -1.59363 0.47890 2.54958 1.53619 -2.67446 -0.60379 -1.03611 -3.09837 1.07237 3.12408 1.06181 -1.05064 1.10730 -0.95497 -3.06741 -1.30779 0.76664 2.78344 2.44787 -0.78204 0.33970 -2.89021 -1.65470 1.39857 0.97878 -1.10845 3.08555 3.13801 1.05078 -1.03840 -1.13749 3.05847 0.96929 -1.47207 2.82318 0.56562 1.34720 -1.68287 -3.06815 0.18497 -0.62271 2.63041 -0.47034 2.56788 -0.50168 2.71764 3.12870 1.05760 -1.08194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001115 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.637012e-08 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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 28 8 18 19 9 13 20 10 11 21 22 12 27 13 23 29 24 25 26 30 31 32 1.384 1.3947 1.0837 1.3996 1.0834 1.3953 1.3524 1.3985 1.0829 1.3908 1.5079 1.0851 1.5405 1.0923 1.0928 1.4365 1.5342 1.522 1.4577 1.4583 1.0836 1.0881 1.2916 1.0876 1.4446 1.1676 1.4199 1.0908 1.0904 1.0911 1.0878 1.094 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 16 20 20 20 20 20 20 29 29 29 29 29 29 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 28 28 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 12 27 27 13 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 120.543 119.4773 119.9791 119.9563 121.5735 118.4691 119.8392 115.8956 124.265 119.7746 121.0307 119.1939 120.2304 119.8582 119.9079 119.6544 120.2896 120.0478 112.4255 111.1038 110.0514 106.1118 109.7023 107.2515 111.5841 108.5624 114.6288 107.3867 106.2348 108.1621 114.2792 81.1748 109.091 114.2769 115.372 117.9369 114.3146 119.9501 123.6459 116.1183 115.4177 109.0602 130.5018 120.2521 117.9478 109.6153 108.6686 110.5183 109.4637 109.4423 109.1128 105.931 111.1033 111.1909 109.3604 109.3898 109.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 22 22 10 27 11 11 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 12 12 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 12 12 13 13 29 29 3 15 3 15 5 28 5 28 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 28 1 28 8 18 19 8 18 19 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 12 27 12 27 12 27 13 13 8 23 30 31 -0.2677 -179.8837 179.4476 -0.1684 0.196 179.158 -179.518 -0.5559 -0.0444 -179.8947 179.5834 -0.2668 0.4244 -179.2536 -179.7386 0.5835 -178.9083 1.2488 -0.4973 178.8276 179.1866 -1.4885 0.1881 -178.7765 -179.1365 1.8989 -91.3043 27.4513 146.0887 88.0229 -153.2215 -34.5841 -59.372 -177.5255 61.4325 178.9833 60.8298 -60.2122 63.4316 -54.7219 -175.764 -74.9472 43.9087 159.4635 140.2723 -44.7865 19.4896 -165.5691 -94.7806 80.1606 56.1195 -63.4708 176.8284 179.829 60.2387 -59.4621 -65.1423 175.2674 55.5666 -84.3377 161.7631 32.4111 77.1869 -96.4287 -175.7938 10.5905 -35.6819 150.7025 -26.9364 147.146 -28.7671 155.6847 179.2487 60.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 396 A 396 664 413 62 62 1237.0403285210 32 32 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.383971 0.000000 2.410091 1.399560 0.000000 2.784918 2.418472 1.395316 0.000000 2.408071 2.786174 2.416741 1.398473 0.000000 1.394707 2.412968 2.791624 2.418345 1.390756 0.000000 3.790756 4.294000 3.797587 2.515818 1.507931 2.509856 0.000000 4.560628 5.073700 4.586159 3.372171 2.533601 3.337846 1.540453 0.000000 4.309658 5.069050 4.943263 4.000936 2.970118 3.181015 2.462653 1.436515 0.000000 4.891415 5.909692 5.977681 5.044500 3.788109 3.687832 3.098728 2.431121 1.457661 0.000000 6.074623 6.936514 6.809958 5.774091 4.693878 4.880797 3.776816 2.597718 1.897167 1.458333 0.000000 6.633457 7.353124 6.992348 5.796499 4.845848 5.356007 3.646348 2.426595 2.478885 2.382387 1.291616 0.000000 5.959811 6.537837 6.004394 4.703084 3.858790 4.646587 2.496291 1.534203 2.394679 2.706973 2.314531 1.444649 0.000000 1.083742 2.136815 3.390052 3.868623 3.390894 2.151802 4.659955 5.358765 4.882138 5.253696 6.525168 7.234496 6.707710 0.000000 2.158567 1.083438 2.139682 3.389841 3.869384 3.404132 5.377199 6.120291 6.043511 6.874101 7.909912 8.379675 7.601147 2.484622 0.000000 3.609014 2.332629 1.352435 2.429180 3.683164 4.141500 4.944465 5.657504 6.111624 7.239945 7.967686 8.068828 7.035453 4.468445 2.520563 0.000000 3.867623 3.407281 2.162697 1.082860 2.146069 3.392572 2.701965 3.437841 4.373976 5.486989 6.002075 5.797265 4.579383 4.951306 4.290988 2.721625 0.000000 4.537667 4.801476 4.034727 2.657561 2.157079 3.378962 1.092269 2.121303 3.363773 4.022397 4.478307 4.050861 2.677076 5.482824 5.860828 4.989241 2.427702 0.000000 4.031440 4.784319 4.517146 3.352870 2.144296 2.665601 1.092785 2.168461 2.748442 2.833063 3.721229 3.674322 2.681829 4.734470 5.850874 5.737016 3.653753 1.759320 0.000000 5.022267 5.174788 4.438931 3.333525 3.094335 4.079525 2.577481 1.521951 2.366935 3.687233 3.518025 3.230650 2.475029 5.913558 6.133011 5.237537 3.129398 2.777116 3.504126 0.000000 4.814655 5.947924 6.250133 5.516493 4.254252 3.806476 3.887946 3.329233 2.081427 1.083647 2.157623 3.314943 3.776319 4.963071 6.817012 7.532489 6.109841 4.899426 3.595829 4.445885 0.000000 4.894603 5.952426 5.993782 4.984491 3.645403 3.584730 2.781869 2.594988 2.147751 1.088063 2.190298 2.693734 2.667039 5.278393 6.954437 7.287823 5.406009 3.630754 2.166485 4.065664 1.824591 0.000000 6.701266 7.192815 6.522236 5.148787 4.439629 5.376072 2.970674 2.458415 3.526030 3.738976 3.349104 2.269320 1.167575 7.504402 8.267846 7.468554 4.836438 2.730883 3.079173 3.177496 4.822373 3.462683 0.000000 5.548850 5.528872 4.563238 3.371579 3.412982 4.622477 2.795325 2.149600 3.321932 4.527334 4.326736 3.768282 2.742475 6.526287 6.482267 5.192011 2.824709 2.551472 3.771120 1.090791 5.377576 4.720402 3.043861 0.000000 4.342574 4.347198 3.650155 2.784419 2.779342 3.646276 2.837371 2.137217 2.592220 4.033166 4.114297 4.101213 3.422353 5.237273 5.233551 4.404109 2.763953 3.178951 3.830194 1.090392 4.590615 4.482243 4.180625 1.780846 0.000000 5.854107 6.054062 5.392035 4.376078 4.095158 4.934000 3.513767 2.161236 2.613791 3.848415 3.291738 2.982834 2.676098 6.665821 6.966937 6.138712 4.176721 3.748642 4.314528 1.091101 4.559514 4.418446 3.433650 1.781189 1.777233 0.000000 6.685432 7.532836 7.465572 6.525784 5.515043 5.611037 4.740038 3.450706 2.561713 2.251076 1.087645 2.021910 3.242156 7.058918 8.444783 8.581190 6.771422 5.455997 4.758904 4.068336 2.532332 3.141730 4.251146 4.948887 4.574085 3.591313 0.000000 2.156193 3.395514 3.876610 3.401671 2.150076 1.085070 2.711264 3.398697 2.971709 3.043333 4.399045 5.011836 4.496948 2.483531 4.303181 5.226216 4.286220 3.704312 2.475227 4.442375 3.035104 2.848211 5.275767 5.083846 4.191675 5.178770 5.136771 0.000000 4.784978 3.637153 2.375994 2.805456 4.203003 5.019732 5.153256 5.778998 6.498112 7.715372 8.247920 8.136715 7.001509 5.736952 3.938230 1.419940 2.511547 4.920984 6.056285 5.127227 8.169527 7.744730 7.268373 4.807276 4.435217 6.002443 8.882154 6.083106 0.000000 5.606036 4.343680 3.248722 3.869595 5.261666 5.994578 6.240983 6.834593 7.522709 8.763486 9.279489 9.172479 8.052229 6.479999 4.405242 2.011825 3.590870 5.990745 7.138791 6.098731 9.184114 8.818463 8.302538 5.755225 5.372900 6.911818 9.874772 7.071546 1.087791 0.000000 5.002421 3.994392 2.694886 2.789726 4.119535 5.060787 4.896037 5.248669 5.990345 7.304609 7.669499 7.510256 6.438514 5.993721 4.423401 2.081291 2.315631 4.666473 5.901725 4.370300 7.802690 7.440589 6.738618 4.029272 3.683702 5.148471 8.236207 6.081073 1.094027 1.780231 0.000000 5.022449 4.012723 2.705845 2.793886 4.132520 5.079403 4.912781 5.729844 6.617313 7.738284 8.290171 8.065432 6.813571 6.013374 4.440146 2.082083 2.296629 4.497896 5.744531 5.235541 8.285376 7.623947 6.925218 4.766693 4.730207 6.189718 9.026114 6.096019 1.093676 1.780268 1.789594 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,29,1,6,2,11,10,4,7,5,3,13,8,23,16,12,9/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s6;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9996165 0.2697471 0.2341221 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. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.81D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -804.947379084346 -804.947379084 1 8.020391714184e+02 -4.333932406549e+03 1.489909893193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264951603 LenY= 40264780593 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9677 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.03D+02 4.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 1.17D+01 4.90D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 2.12D-01 4.77D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.82D-03 3.89D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 1.14D-05 3.62D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 4.79D-08 2.27D-05. 65 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 1.64D-10 1.07D-06. 9 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 5.49D-13 6.58D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 2.14D-15 5.02D-09. 1 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 5.19D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 654 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.991 8.760 211.661 -13.949 6.029 132.443 204.582 4.496 200.742 -16.699 10.907 136.562 (Enter /home/kwy/g16/l716.exe) PT12307.500S 2021-10-27T13:15:04.000 -19.77479 -19.75225 -19.70628 -19.65807 -10.75678 -10.75530 -10.68252 -10.66650 -10.61650 -10.58740 -10.58063 -10.57165 -10.56534 -10.55480 -10.55265 -10.54859 -10.54765 -1.35390 -1.27674 -1.25572 -1.20196 -0.99630 -0.97278 -0.91018 -0.87629 -0.85805 -0.85479 -0.82462 -0.79391 -0.77424 -0.71980 -0.69799 -0.68882 -0.67744 -0.66802 -0.63752 -0.61681 -0.60279 -0.58965 -0.57920 -0.57129 -0.56633 -0.56564 -0.55397 -0.52808 -0.52550 -0.51169 -0.50311 -0.49488 -0.48893 -0.48635 -0.47180 -0.46575 -0.45734 -0.44105 -0.43729 -0.42674 -0.41244 -0.39829 -0.39711 -0.32123 -0.28875 -0.09257 -0.02026 0.00503 0.02394 0.05636 0.06873 0.07432 0.08461 0.09048 0.10632 0.10770 0.11776 0.12491 0.12999 0.13587 0.14566 0.14925 0.15651 0.16285 0.16609 0.17156 0.18182 0.19169 0.19447 0.21332 0.21475 0.23468 0.24790 0.26821 0.27507 0.29500 0.29626 0.31235 0.31686 0.33200 0.33761 0.34808 0.35266 0.36375 0.36868 0.38119 0.39212 0.40461 0.40973 0.41725 0.42443 0.42897 0.44306 0.45401 0.45889 0.46644 0.47089 0.47441 0.47776 0.48887 0.50080 0.50499 0.51026 0.52080 0.52830 0.53955 0.54441 0.55876 0.56105 0.56540 0.58233 0.58527 0.59405 0.61125 0.61756 0.62841 0.63006 0.63417 0.63701 0.64219 0.64573 0.65508 0.65679 0.66426 0.67567 0.67840 0.68687 0.69326 0.69625 0.70107 0.71848 0.72143 0.75816 0.76571 0.76912 0.79950 0.80441 0.82801 0.83099 0.85433 0.86911 0.87105 0.89222 0.89330 0.91034 0.92745 0.93100 0.94615 0.95110 0.97392 0.99435 1.00308 1.00934 1.02453 1.03363 1.05103 1.05526 1.08206 1.09366 1.09532 1.11724 1.13540 1.16192 1.16464 1.16993 1.19584 1.21029 1.22182 1.23675 1.24872 1.27687 1.28601 1.30385 1.32829 1.33971 1.38679 1.38985 1.41101 1.42947 1.44577 1.46335 1.47179 1.48059 1.48402 1.49355 1.49518 1.50822 1.51299 1.51865 1.53736 1.54215 1.55464 1.56488 1.56732 1.57613 1.58508 1.59432 1.59763 1.60550 1.61077 1.62559 1.62930 1.64006 1.65060 1.65848 1.66316 1.68183 1.68746 1.69328 1.71427 1.71561 1.72075 1.73427 1.74022 1.75511 1.76569 1.77065 1.78475 1.78603 1.79633 1.80859 1.82457 1.84592 1.86345 1.89761 1.90046 1.91847 1.92661 1.93422 1.94292 1.94932 1.96329 1.96689 1.99027 1.99504 2.01304 2.02157 2.03487 2.06167 2.07019 2.10008 2.10105 2.11290 2.12067 2.12817 2.15938 2.19367 2.20312 2.22101 2.24965 2.28344 2.28966 2.30957 2.33253 2.34164 2.34845 2.35386 2.38011 2.40138 2.41817 2.43713 2.44177 2.47084 2.48539 2.49542 2.51504 2.51918 2.53724 2.55942 2.57383 2.58625 2.59274 2.60028 2.61524 2.62055 2.63468 2.63663 2.64355 2.66158 2.66952 2.68823 2.69355 2.70008 2.71870 2.75274 2.75779 2.76296 2.77352 2.79711 2.80595 2.82592 2.83417 2.85064 2.87126 2.87245 2.89427 2.90721 2.92733 2.93819 2.94784 2.97222 2.97662 3.00598 3.05039 3.06609 3.09343 3.10940 3.11390 3.12001 3.12709 3.15761 3.16616 3.19865 3.24884 3.25675 3.27763 3.30597 3.35620 3.37707 3.38831 3.40444 3.42973 3.44858 3.49226 3.53613 3.54482 3.59751 3.64664 3.65151 3.70271 3.76130 3.80943 3.81529 3.82984 3.84416 3.85083 3.86412 3.90426 3.96168 4.03451 4.07663 4.10265 4.13040 4.13837 4.16355 4.20158 4.22456 4.28302 4.37295 4.85978 4.93779 4.99210 5.01959 5.06121 5.11829 5.22575 5.29047 5.39482 5.58719 5.68950 5.85237 5.86273 23.59816 23.71637 23.75428 23.82768 23.89002 23.93802 23.95287 23.98406 23.99379 24.03212 24.14295 24.17279 24.25420 49.91036 49.98273 50.02939 50.05576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H O H H H C H H O H H H H H C H H H -0.144219 -0.142759 0.177080 -0.140336 -0.111826 -0.124717 -0.285684 -0.128570 -0.328450 -0.123966 0.309697 -0.247143 0.503118 0.157456 0.161765 -0.378501 0.181555 0.224696 0.219466 -0.295225 0.249145 0.261167 -0.246329 0.195314 0.201229 0.183121 0.267009 0.155687 -0.228792 0.169927 0.152963 0.156124 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 29 C C C C C C C C O C C O C O C O C 0.013237 0.019006 0.177080 0.041218 -0.111826 0.030970 0.158477 -0.128570 -0.328450 0.386345 0.576706 -0.247143 0.503118 -0.378501 0.284439 -0.246329 0.250221 1.00000 4.44573680e+00 1.10749516e+00 8.53913295e-01 2.22990776e+02 8.75994374e+00 2.11661268e+02 -1.39490981e+01 6.02939344e+00 1.32443066e+02 -325.3809 -6.3148 -1.9137 -0.0006 0.0002 0.0006 19.0518 42.7529 63.8534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -325.3483 38.4380 60.7917 76.0010 101.4619 113.4625 173.5890 191.5016 220.5602 240.2069 265.7280 274.1685 293.0907 308.5336 321.0693 414.6174 446.1440 459.1048 477.4860 501.2841 542.6303 560.6504 565.4379 577.9167 641.7703 655.8065 703.2068 728.8863 744.1103 769.8971 818.6895 823.2393 887.8291 904.4984 920.8751 939.2833 966.1788 974.4415 992.2425 1007.8714 1010.9939 1032.8289 1057.1552 1092.1472 1099.1133 1122.1466 1175.0235 1176.9253 1183.5832 1200.7396 1207.5709 1223.6115 1227.5335 1267.5277 1277.6514 1317.1961 1328.8605 1333.6937 1355.1817 1360.1555 1393.6612 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