Gaussian 16 GINC-C5-67 YHASHIM Title Card Required ES64L-G16RevA.03 23-Nov-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) FOpt #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 220.13670000000008 1 1 AuxInfo=1/0/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=YH-P04-J004-IM-beforeHydrideShift-g16.log chk=YH-P04-J004-IM-beforeHydrideShift-g16.chk nprocshared=16 mem=16GB #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 1/18=20,19=15,26=3,38=1/1,3 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=1,72=9,74=-55/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(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 1/18=20,19=15,26=3/3(-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 /share/apps/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 12 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 30 31 32 1.3704 1.4295 1.0847 1.4046 1.0836 1.3937 1.3528 1.3944 1.083 1.4227 1.5087 1.4147 1.5311 1.0958 1.0919 1.4118 1.5286 1.5315 1.4166 1.4907 1.0974 1.0982 1.0865 1.3384 0.9711 1.2015 1.4196 1.091 1.0919 1.0907 1.0879 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 10 13 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 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 122.7632 119.2411 117.9936 119.6348 121.5173 118.8474 119.1943 116.1165 124.6853 121.7382 120.1916 118.0656 119.9705 116.6364 123.3931 116.6818 116.5018 126.7866 117.5984 109.9063 108.1443 105.1311 108.6679 106.9062 110.8341 111.3541 109.5529 113.8567 104.9179 105.9387 119.6213 119.7026 109.0009 104.8155 107.7074 108.6289 106.2306 133.6256 114.9899 110.9816 107.7493 112.5667 124.019 123.2484 117.8778 110.9092 108.6965 109.6462 109.1455 109.524 108.8844 105.987 111.107 111.1686 109.436 109.3748 109.6842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 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 D76 D77 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 1 1 5 5 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 28 28 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 6 6 6 6 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 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 11 11 11 11 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 13 13 29 29 29 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 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 6 27 6 27 6 27 8 23 30 31 32 -0.6682 179.6111 179.8606 0.1399 1.4779 179.6304 -179.0446 -0.8921 -0.451 -179.7701 179.2772 -0.0419 0.7098 -178.4995 179.9663 0.757 179.6678 0.3907 0.1468 -179.8192 179.3723 -0.5937 -1.1913 -179.1267 178.7723 0.8368 150.2598 -89.5707 26.7975 -29.7049 90.4646 -153.1672 169.0817 -2.8111 -12.9796 175.1276 77.4567 -50.381 -167.237 -45.1827 -173.0204 70.1235 -159.3459 72.8164 -44.0397 -81.0032 45.4591 160.8349 157.2685 -27.2882 31.0791 -153.4777 -83.6947 91.7485 62.8769 -57.1189 -176.0411 -178.0967 61.9075 -57.0147 -57.3411 -177.3369 63.7408 30.473 -94.0527 152.5655 16.183 -171.6855 141.3254 -46.5432 -104.0131 68.1183 177.1512 1.6673 -179.7916 61.4167 -61.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 413 A 396 A 664 413 1256.1440258739 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= 1.38D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. local minimum Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00349 0.00454 0.00825 0.01209 0.01385 0.01446 0.01574 0.01889 0.01946 0.02035 0.02134 0.02174 0.02186 0.02239 0.02301 0.02486 0.02759 0.03927 0.04453 0.05302 0.05542 0.05610 0.05717 0.05866 0.07379 0.07990 0.08477 0.10049 0.10336 0.10848 0.10940 0.12076 0.12712 0.14783 0.15691 0.15956 0.15999 0.16000 0.16000 0.16011 0.16021 0.16064 0.16092 0.16143 0.16406 0.17749 0.18948 0.22243 0.22516 0.23636 0.24331 0.24674 0.25312 0.25559 0.26881 0.28104 0.29316 0.30098 0.30861 0.32189 0.33406 0.33533 0.34170 0.34307 0.34374 0.34483 0.34588 0.34631 0.34713 0.34745 0.35047 0.35225 0.35441 0.35565 0.35785 0.37613 0.39386 0.40520 0.42032 0.42707 0.43541 0.44765 0.45548 0.46845 0.51478 0.53153 0.55678 0.58065 1.04155 -3.97476481e-08 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 D76 D77 2.55499 2.73279 2.04835 2.68704 2.04472 2.67324 2.46771 2.59030 2.04378 2.73628 2.83561 2.58702 2.89075 2.07015 2.06016 2.67653 2.89619 2.88830 2.64008 2.78606 2.08690 2.07228 2.05801 2.52081 1.83736 2.26872 2.71987 2.06198 2.06276 2.05951 2.05164 2.06049 2.06093 2.13011 2.09758 2.05548 2.07052 2.14211 2.07045 2.11173 2.01311 2.15835 2.11270 2.09231 2.07817 2.07523 2.05559 2.15166 2.06570 2.01576 2.20064 2.05782 1.88617 1.88839 1.84842 1.90394 1.87095 1.93472 1.93795 1.91208 1.96985 1.83697 1.86768 2.07750 2.12285 1.94196 1.86087 1.82932 1.85703 1.83049 2.35323 2.01116 1.91788 1.89151 1.95389 2.16410 2.16391 2.10254 1.93184 1.89845 1.91092 1.90523 1.91178 1.90537 1.83421 1.92068 1.91978 1.92443 1.92456 1.93760 -0.01205 -3.13822 3.12422 -0.00196 -0.00962 3.08503 3.13718 -0.05135 0.01691 -3.12442 -3.13946 0.00239 0.00103 -3.14085 -3.14084 0.00046 3.12482 -0.01650 -0.02298 3.07946 3.11890 -0.06184 0.02716 -3.06200 -3.07301 0.12102 2.49987 -1.69008 0.33033 -0.68272 1.41052 -2.85225 -3.08633 0.00370 0.00415 3.09417 1.33648 -0.86779 -2.92699 -0.77634 -2.98061 1.24338 -2.78492 1.29398 -0.76521 -1.38459 0.80185 2.83275 2.90022 -0.29402 0.71553 -2.47871 -1.29703 1.79191 1.10708 -0.98606 -3.06686 -3.09510 1.09494 -0.98586 -0.99543 -3.08857 1.11381 0.75667 -1.41083 2.88596 -0.13443 3.05677 2.08426 -1.00773 -2.26554 0.92566 3.07626 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0.00021 0.00018 0.00026 0.00024 0.00012 0.00012 0.00010 0.00010 0.00010 0.00008 0.00006 0.00006 0.00005 0.00048 0.00060 0.00061 -0.00065 -0.00048 -0.00070 -0.00054 -0.00070 -0.00053 0.00005 0.00008 0.00006 0.00006 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00008 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00007 -0.00002 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00005 -0.00011 0.00012 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00000 0.00003 -0.00008 -0.00004 -0.00007 -0.00009 -0.00000 -0.00002 0.00010 0.00000 0.00006 -0.00004 -0.00011 -0.00009 -0.00001 0.00001 -0.00003 -0.00013 0.00003 -0.00010 0.00001 -0.00011 0.00006 0.00008 0.00019 0.00021 -0.00001 0.00001 -0.00004 -0.00014 -0.00013 -0.00017 0.00023 0.00006 0.00022 0.00004 -0.00020 -0.00025 -0.00024 -0.00020 -0.00025 -0.00025 -0.00015 -0.00020 -0.00019 0.00003 0.00013 0.00007 0.00027 0.00024 0.00021 0.00018 0.00026 0.00024 0.00012 0.00012 0.00010 0.00010 0.00010 0.00008 0.00006 0.00006 0.00005 0.00048 0.00060 0.00061 -0.00065 -0.00048 -0.00070 -0.00054 -0.00070 -0.00053 0.00005 0.00008 0.00006 0.00006 0.00004 2.55499 2.73278 2.04835 2.68704 2.04472 2.67325 2.46773 2.59030 2.04377 2.73627 2.83562 2.58701 2.89075 2.07016 2.06016 2.67656 2.89619 2.88828 2.64006 2.78605 2.08694 2.07226 2.05800 2.52081 1.83736 2.26872 2.71991 2.06198 2.06276 2.05951 2.05164 2.06048 2.06093 2.13011 2.09757 2.05549 2.07054 2.14210 2.07045 2.11171 2.01308 2.15839 2.11271 2.09233 2.07815 2.07523 2.05558 2.15166 2.06570 2.01576 2.20065 2.05790 1.88615 1.88839 1.84840 1.90392 1.87091 1.93472 1.93802 1.91206 1.96985 1.83695 1.86765 2.07750 2.12285 1.94200 1.86082 1.82922 1.85715 1.83049 2.35319 2.01118 1.91790 1.89151 1.95387 2.16413 2.16390 2.10259 1.93183 1.89846 1.91092 1.90523 1.91177 1.90538 1.83420 1.92069 1.91975 1.92443 1.92456 1.93762 -0.01205 -3.13818 3.12414 -0.00200 -0.00970 3.08494 3.13718 -0.05137 0.01700 -3.12442 -3.13940 0.00236 0.00092 -3.14094 -3.14085 0.00047 3.12479 -0.01663 -0.02295 3.07937 3.11891 -0.06195 0.02721 -3.06193 -3.07281 0.12123 2.49986 -1.69007 0.33029 -0.68286 1.41039 -2.85243 -3.08609 0.00376 0.00436 3.09421 1.33629 -0.86804 -2.92723 -0.77654 -2.98087 1.24313 -2.78507 1.29379 -0.76540 -1.38456 0.80198 2.83282 2.90049 -0.29378 0.71574 -2.47853 -1.29677 1.79215 1.10720 -0.98594 -3.06676 -3.09501 1.09503 -0.98578 -0.99536 -3.08851 1.11386 0.75716 -1.41023 2.88657 -0.13508 3.05629 2.08355 -1.00827 -2.26623 0.92513 3.07631 -0.01262 -3.13193 1.07956 -1.06054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001403 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.987394e-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 12 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 30 31 32 1.352 1.4461 1.0839 1.4219 1.082 1.4146 1.3059 1.3707 1.0815 1.448 1.5005 1.369 1.5297 1.0955 1.0902 1.4164 1.5326 1.5284 1.3971 1.4743 1.1043 1.0966 1.089 1.334 0.9723 1.2006 1.4393 1.0912 1.0916 1.0898 1.0857 1.0904 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 13 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 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 122.0464 120.1824 117.7705 118.6323 122.7338 118.6282 120.9932 115.3425 123.6643 121.0488 119.8807 119.0706 118.9018 117.7767 123.2808 118.3556 115.4948 126.0875 117.9041 108.0695 108.1966 105.9068 109.088 107.1973 110.8512 111.0362 109.5541 112.8643 105.2508 107.0101 119.0319 121.6304 111.2661 106.6199 104.8124 106.4001 104.8791 134.8302 115.2311 109.8867 108.3757 111.9496 123.9938 123.9829 120.4666 110.6861 108.7734 109.4878 109.1618 109.5368 109.1696 105.0927 110.0468 109.9953 110.2615 110.2694 111.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 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 1 1 5 5 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 28 28 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 6 6 6 6 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 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 11 11 11 11 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 13 13 29 29 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 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 6 27 6 27 6 27 8 23 30 31 -0.6901 -179.8067 179.0045 -0.1121 -0.5513 176.7593 179.747 -2.9424 0.9688 -179.0162 -179.8779 0.1372 0.0593 -179.9575 -179.9571 0.0262 179.0389 -0.9456 -1.3168 176.4403 178.6998 -3.5431 1.5559 -175.4399 -176.0703 6.9339 143.2319 -96.8344 18.9268 -39.1169 80.8168 -163.422 -176.8334 0.2118 0.2377 177.283 76.5749 -49.7209 -167.704 -44.4808 -170.7766 71.2403 -159.5644 74.1397 -43.8434 -79.3313 45.9424 162.3046 166.1702 -16.8462 40.9968 -142.0196 -74.3145 102.669 63.4312 -56.4972 -175.7181 -177.3363 62.7353 -56.4857 -57.0338 -176.9622 63.8168 43.3541 -80.8348 165.3536 -7.7021 175.1402 119.4191 -57.7387 -129.8056 53.0366 176.2566 -0.7273 -179.4495 61.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 On-the-fly selection 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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370374 0.000000 2.398816 1.404590 0.000000 2.762128 2.413477 1.393675 0.000000 2.427735 2.812622 2.435393 1.394380 0.000000 1.429508 2.457981 2.838601 2.439314 1.422668 0.000000 3.849164 4.318579 3.779211 2.471214 1.508732 2.581270 0.000000 4.470137 5.251487 4.984718 3.796781 2.600205 3.075493 1.531143 0.000000 4.590455 5.607306 5.599993 4.549544 3.198028 3.191123 2.423860 1.411766 0.000000 3.873627 5.096965 5.442130 4.687446 3.305201 2.670878 3.173394 2.444787 1.416642 0.000000 2.418580 3.701587 4.248230 3.778742 2.536863 1.414660 3.102832 2.929794 2.514360 1.490738 0.000000 5.058788 6.041952 6.152268 5.289246 4.122079 3.950061 3.683821 2.387030 2.699960 2.868534 3.314367 0.000000 4.401982 5.190741 5.070584 4.092107 3.025306 3.224792 2.526926 1.528562 2.464786 2.917142 3.055465 1.338372 0.000000 1.084747 2.122941 3.380894 3.846861 3.407575 2.162369 4.732483 5.129696 5.037025 4.052727 2.588386 5.364272 4.953919 0.000000 2.145859 1.083622 2.148445 3.389396 3.896068 3.444672 5.401231 6.313029 6.628097 6.011373 4.564434 6.951612 6.168513 2.466833 0.000000 3.599756 2.340084 1.352848 2.432777 3.697972 4.189328 4.903224 6.190734 6.891614 6.790828 5.595724 7.376786 6.248432 4.461859 2.536873 0.000000 3.845004 3.399594 2.152549 1.083047 2.130332 3.409407 2.610111 4.037707 4.964410 5.367317 4.658835 5.735388 4.441872 4.929691 4.288109 2.713961 0.000000 4.342743 4.807611 4.254142 2.980032 2.145401 3.097343 1.095760 2.102613 2.504281 3.354647 3.500947 4.436141 3.430708 5.191267 5.871117 5.323429 3.020959 0.000000 4.516303 4.729196 3.915104 2.538022 2.120034 3.407823 1.091899 2.146371 3.323095 4.192099 4.086630 4.138843 2.857755 5.480248 5.780772 4.833357 2.252820 1.757501 0.000000 5.965025 6.644954 6.189978 4.883117 3.893119 4.578503 2.501875 1.531473 2.334884 3.664776 4.419899 3.059616 2.442867 6.657978 7.717604 7.280133 4.825691 2.755203 2.594961 0.000000 4.481504 5.764287 6.214689 5.519543 4.150345 3.414099 4.003797 2.978620 2.055103 1.097389 2.102787 2.471388 3.016869 4.489000 6.616395 7.563498 6.212896 4.315103 4.930477 4.034431 0.000000 4.325642 5.551835 5.954886 5.258332 3.929296 3.253680 3.812696 3.268555 2.002138 1.098200 2.115245 3.900455 3.976185 4.400816 6.413990 7.284308 5.941033 3.695787 4.879710 4.329907 1.756131 0.000000 4.375291 4.901859 4.650455 3.774295 3.064276 3.447544 2.847709 2.415631 3.555652 3.921611 3.679086 2.235687 1.201541 5.019264 5.820336 5.683055 4.040891 3.907828 2.829069 3.181397 4.061009 4.985320 0.000000 6.301719 6.807394 6.191057 4.869351 4.122421 5.004178 2.775000 2.174496 3.301052 4.542304 5.074129 3.462148 2.657208 7.080066 7.863464 7.153418 4.632508 3.207086 2.424558 1.091042 4.889706 5.296507 2.995135 0.000000 6.346929 6.984661 6.456829 5.107413 4.176914 4.947532 2.694824 2.147026 2.577130 3.987976 4.826794 4.022365 3.400416 7.071623 8.068004 7.509769 4.959847 2.501539 2.815622 1.091897 4.521143 4.412630 4.133873 1.778773 0.000000 6.580436 7.391532 7.070561 5.819453 4.729968 5.190387 3.450423 2.158324 2.550557 3.784482 4.764367 2.812056 2.693030 7.150950 8.445655 8.210070 5.846097 3.703627 3.638518 1.090741 3.877318 4.433777 3.580087 1.781999 1.775640 0.000000 2.529354 3.899433 4.747961 4.551851 3.454405 2.116703 4.176558 3.947307 3.417452 2.136053 1.086507 3.858291 3.858073 2.221257 4.564549 6.048007 5.518664 4.563397 5.135989 5.412041 2.358596 2.510125 4.417636 6.075012 5.850110 5.645025 0.000000 5.342762 6.263904 6.426466 5.686483 4.647206 4.418756 4.379099 3.223151 3.650364 3.669353 3.874634 0.971146 1.877986 5.582755 7.094204 7.588250 6.145905 5.235395 4.715521 3.841455 3.162359 4.713168 2.294762 4.047295 4.865109 3.574315 4.260641 0.000000 4.773100 3.643265 2.375195 2.811861 4.206162 5.060237 5.074892 6.464569 7.328228 7.485917 6.466915 7.875437 6.631216 5.728004 3.953980 1.419621 2.506539 5.425826 4.727487 7.308416 8.303220 8.002122 5.996577 7.024751 7.454876 8.312730 7.077486 8.116516 0.000000 5.596648 4.351891 3.249023 3.876009 5.267010 6.038525 6.162633 7.546394 8.408333 8.525923 7.452454 8.895384 7.663599 6.474120 4.424615 2.012355 3.586104 6.496292 5.791932 8.376728 9.332227 9.026087 6.972102 8.055251 8.519296 9.381435 7.996608 9.088679 1.087902 0.000000 5.001910 4.010035 2.699489 2.802236 4.126961 5.105639 4.820454 6.306216 7.096244 7.358511 6.472884 7.993590 6.722470 5.996223 4.447721 2.080955 2.315140 4.960166 4.487170 7.059838 8.265286 7.770671 6.238409 6.833389 7.048716 8.108683 7.166629 8.355347 1.093895 1.781046 0.000000 4.995688 4.006085 2.697807 2.792858 4.119050 5.103455 4.807120 6.100422 7.126834 7.402538 6.465914 7.405534 6.134851 5.988900 4.443163 2.081700 2.288294 5.305138 4.278879 6.825190 8.148798 8.037833 5.376255 6.407329 7.064169 7.810028 7.142927 7.583871 1.093891 1.780369 1.788664 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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9114234 0.3090732 0.2762410 -19.70656 -19.68892 -19.66045 -19.63779 -10.70028 -10.67503 -10.65416 -10.64104 -10.63424 -10.62498 -10.61130 -10.60339 -10.60266 -10.58381 -10.58093 -10.57199 -10.54613 -1.26535 -1.24185 -1.20162 -1.16776 -1.02506 -0.95459 -0.94130 -0.90400 -0.86776 -0.82760 -0.81941 -0.78068 -0.76133 -0.73331 -0.69304 -0.68057 -0.64517 -0.63153 -0.62651 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4.291813 4.963165 4.318424 2.681448 0.000000 4.280854 4.776394 4.249556 3.000349 2.114571 3.014994 1.095478 2.111560 2.513968 3.316760 3.376266 4.453544 3.434546 5.093532 5.832209 5.299923 3.128321 0.000000 4.590371 4.791488 3.924350 2.513261 2.112304 3.447777 1.090191 2.149254 3.329092 4.160620 4.098906 4.125308 2.870195 5.551060 5.838090 4.791431 2.223340 1.759204 0.000000 6.036936 6.690805 6.178457 4.845349 3.884837 4.624352 2.498240 1.528424 2.341158 3.651114 4.476979 2.971763 2.460785 6.729631 7.766884 7.214690 4.789828 2.773275 2.597076 0.000000 4.296373 5.521277 5.926549 5.257972 3.955561 3.241752 3.875401 2.891678 2.071362 1.104338 2.055642 2.469393 2.821432 4.331736 6.387652 7.210640 5.968893 4.244374 4.796026 4.018927 0.000000 4.364296 5.624651 6.062363 5.393782 4.055719 3.303707 3.922242 3.302506 2.007667 1.096602 2.071014 3.914612 3.944650 4.363166 6.488991 7.363690 6.119321 3.828811 4.979879 4.338015 1.744715 0.000000 4.393151 4.830922 4.447407 3.536973 2.936035 3.439635 2.808488 2.418192 3.511016 3.785982 3.723812 2.238539 1.200555 5.089805 5.761769 5.397699 3.765497 3.877383 2.859071 3.285216 3.730112 4.878698 0.000000 6.406497 6.878500 6.183941 4.820691 4.115537 5.073858 2.772805 2.169087 3.305130 4.522277 5.154306 3.344482 2.672420 7.195906 7.938668 7.085666 4.560859 3.229441 2.430486 1.091151 4.826963 5.310568 3.144156 0.000000 6.366273 7.002457 6.453550 5.093969 4.161952 4.946373 2.687311 2.145097 2.591184 3.978774 4.816525 3.953623 3.414798 7.070835 8.083628 7.469784 4.982233 2.519171 2.807151 1.091564 4.552611 4.455736 4.215368 1.778770 0.000000 6.660111 7.435718 7.048496 5.770723 4.720868 5.244543 3.444767 2.152963 2.549657 3.776974 4.848921 2.698835 2.711434 7.237438 8.497331 8.128757 5.792452 3.717020 3.640758 1.089846 3.906291 4.385495 3.694636 1.781497 1.777793 0.000000 2.476461 3.827469 4.667170 4.504250 3.443522 2.081157 4.165327 4.033387 3.396274 2.109969 1.089050 4.336464 4.099794 2.164445 4.513109 5.920512 5.485050 4.420068 5.166019 5.486339 2.354985 2.345470 4.529064 6.187468 5.835681 5.754558 0.000000 5.671665 6.466269 6.443062 5.634107 4.713750 4.687468 4.396454 3.223139 3.671529 3.748559 4.263404 0.972290 1.882160 6.013000 7.331772 7.497173 5.996741 5.256094 4.716515 3.782494 3.091328 4.695398 2.312689 3.959784 4.817355 3.496003 4.786250 0.000000 4.767349 3.656569 2.383860 2.820568 4.191024 5.035752 5.084712 6.415814 7.322451 7.420480 6.395297 7.746840 6.467630 5.731471 3.949093 1.439293 2.507197 5.512055 4.713923 7.274074 8.000260 8.175072 5.687817 6.960173 7.480998 8.254765 7.008542 7.944039 0.000000 5.546965 4.316367 3.226323 3.873202 5.238464 5.985854 6.169675 7.493542 8.391314 8.439008 7.352182 8.753037 7.491422 6.431176 4.361140 2.015942 3.589012 6.578477 5.786868 8.347718 8.998049 9.178766 6.657724 8.002067 8.554028 9.325658 7.891205 8.898197 1.085681 0.000000 5.013364 4.032690 2.711962 2.810884 4.118219 5.101360 4.822228 6.265902 7.135141 7.361384 6.433282 7.882823 6.567378 6.015744 4.448739 2.082395 2.307368 5.058868 4.415993 7.011537 8.059831 8.042687 5.932615 6.726055 7.065247 8.047847 7.126941 8.199425 1.090363 1.785356 0.000000 4.989830 4.018108 2.704225 2.808217 4.111357 5.078411 4.850374 6.052056 7.107404 7.295406 6.385546 7.207051 5.937570 5.986289 4.434281 2.081937 2.316046 5.443134 4.334740 6.816658 7.779085 8.150976 5.046562 6.381050 7.136119 7.761208 7.066466 7.327406 1.090600 1.785636 1.797566 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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8976178 0.3155755 0.2782299 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= 1.42D-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 6.91309698e-01 1.30273679e+00 -5.56529460e-01 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 0.015244622 0.006605658 0.007054925 -0.007585580 0.016425730 0.001549394 0.028936069 -0.006280173 0.004233958 -0.019088711 -0.006507695 -0.005215304 0.006477624 -0.023675800 -0.006171965 -0.027560292 0.016197873 0.003496727 0.000073242 -0.001016504 0.002446087 -0.000451597 -0.001691753 -0.000723344 0.001791731 0.008392734 0.001596736 0.003719658 -0.017575292 0.007851028 0.019714608 -0.011949905 -0.015362129 0.003273671 -0.000374317 -0.003249640 -0.002700380 -0.000934125 0.006096535 0.000376335 -0.000329090 0.000050724 -0.000944214 -0.000025336 -0.000362427 -0.035436766 0.016785252 -0.003082637 -0.000639418 0.000687436 0.000134606 0.002245802 0.001306559 0.000253008 0.000604529 0.000891279 -0.000275177 0.000019540 -0.000701040 -0.000928602 0.001568555 0.002533304 0.001091432 0.005228424 0.005578519 0.002022479 0.000807285 0.001525255 -0.003468962 0.000073336 0.000381050 -0.000018222 0.000099729 0.000199016 0.000147676 0.000429341 0.000225799 0.000123650 0.000939696 0.001281113 0.000488740 -0.000887725 -0.000095224 0.001286151 0.003439465 -0.012134177 -0.002193799 -0.000665493 0.001037993 0.000068571 0.000408688 0.001559977 0.000947721 0.000488225 0.001675885 0.000112062 0.035436766 0.008408926 (Enter /share/apps/g16/l716.exe) Closed 1 1 1 -805.013282430593 -805.013290046921 -0.000007616328 -805.013290468027 -0.000000421105 -805.013290482155 -0.000000014128 -805.013290488299 -0.000000006144 -805.013290488776 -0.000000000477 -805.013290488875 -0.000000000099 -805.013290488889 -0.000000000014 -805.013290489 8 8.021392380240e+02 -4.378958167220e+03 1.513073086519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147131719 LenY= 2146960709 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 /share/apps/g16/l716.exe) PT14462.100S 2021-11-23T14:06:42.000 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 -0.029935 -0.110350 0.246048 -0.111357 -0.053709 -0.041494 -0.148077 -0.139462 -0.379001 -0.014193 -0.073965 -0.362942 0.439605 0.187175 0.187769 -0.336886 0.202592 0.226606 0.198108 -0.330747 0.217447 0.235295 -0.370965 0.172863 0.172921 0.173949 0.224925 0.316075 -0.239290 0.185566 0.177176 0.178254 1.00000 -19.71377 -19.68825 -19.66033 -19.63845 -10.69933 -10.68026 -10.63989 -10.63215 -10.62756 -10.62155 -10.60905 -10.60203 -10.60023 -10.58101 -10.57840 -10.57014 -10.54492 -1.26542 -1.26012 -1.20430 -1.16888 -1.02120 -0.95543 -0.93992 -0.90659 -0.87008 -0.82961 -0.82183 -0.77936 -0.75670 -0.73154 -0.69090 -0.68178 -0.64611 -0.63473 -0.62812 -0.60636 -0.59097 -0.58594 -0.57153 -0.56817 -0.55233 -0.54712 -0.53803 -0.52323 -0.51669 -0.50688 -0.50287 -0.48883 -0.47936 -0.47139 -0.46542 -0.45731 -0.45136 -0.44549 -0.42784 -0.41981 -0.41787 -0.38215 -0.37016 -0.34921 -0.33735 -0.11498 -0.00821 0.02229 0.03222 0.05901 0.07339 0.07557 0.08914 0.09948 0.10926 0.12042 0.12601 0.13531 0.13896 0.14126 0.14448 0.15495 0.15872 0.16623 0.17131 0.17709 0.19061 0.20949 0.21122 0.22280 0.24418 0.24994 0.26164 0.27672 0.29133 0.30915 0.31485 0.33266 0.33346 0.33855 0.34130 0.36251 0.36687 0.37979 0.38731 0.39234 0.39706 0.40054 0.40794 0.41161 0.42266 0.43631 0.44093 0.44890 0.45388 0.46085 0.47165 0.48309 0.48682 0.49476 0.49751 0.50815 0.52639 0.52822 0.53878 0.54730 0.56850 0.57294 0.57691 0.58831 0.59317 0.59854 0.60629 0.61019 0.61698 0.62053 0.62650 0.63198 0.63598 0.64160 0.65113 0.65572 0.65939 0.67251 0.67697 0.68452 0.69039 0.69668 0.70227 0.71780 0.72216 0.74743 0.75772 0.78271 0.79823 0.81231 0.82431 0.84353 0.84794 0.86131 0.86384 0.87801 0.89522 0.91226 0.92123 0.93293 0.94427 0.96058 0.97489 0.98007 0.98680 1.01449 1.02794 1.04561 1.06583 1.07477 1.08538 1.10547 1.11347 1.12951 1.13662 1.14135 1.15739 1.16738 1.18553 1.21336 1.22120 1.24224 1.25164 1.27977 1.30039 1.31569 1.33008 1.36226 1.37353 1.38138 1.41039 1.41456 1.41795 1.43993 1.45021 1.45946 1.46462 1.47477 1.47647 1.47914 1.49347 1.50238 1.51222 1.51785 1.53397 1.55062 1.55204 1.55598 1.57687 1.58307 1.58482 1.59511 1.60368 1.61235 1.62835 1.63257 1.64357 1.65029 1.65983 1.66732 1.68037 1.69628 1.70392 1.71581 1.72571 1.73073 1.73780 1.75119 1.76475 1.76933 1.77891 1.79411 1.80062 1.81854 1.82620 1.84076 1.84919 1.87614 1.89809 1.91009 1.91513 1.93216 1.93756 1.95783 1.96130 1.97521 1.98150 1.99518 2.01007 2.02479 2.02857 2.04704 2.05136 2.07024 2.08967 2.10201 2.11763 2.13714 2.14238 2.16626 2.17360 2.17855 2.21726 2.23968 2.28341 2.30192 2.32058 2.32585 2.33862 2.37059 2.37470 2.39620 2.40501 2.43337 2.43654 2.44003 2.46866 2.48231 2.49084 2.50462 2.50596 2.53637 2.54109 2.55506 2.55873 2.57686 2.57771 2.58954 2.60570 2.60724 2.63023 2.63807 2.64351 2.64525 2.67032 2.69669 2.70086 2.71232 2.72809 2.74692 2.75817 2.77849 2.82311 2.84492 2.85666 2.86931 2.88419 2.90071 2.91184 2.91568 2.96288 2.96689 2.97504 2.98729 3.02627 3.03496 3.05804 3.07467 3.08571 3.11027 3.11804 3.12930 3.14598 3.16707 3.21489 3.23219 3.24144 3.27590 3.28528 3.29258 3.31304 3.32951 3.38121 3.40967 3.41348 3.42194 3.47976 3.49440 3.53471 3.55406 3.62534 3.64644 3.67557 3.70448 3.78550 3.79667 3.82027 3.82704 3.83473 3.85193 3.88181 3.96566 3.97108 4.03155 4.07943 4.10198 4.14034 4.16658 4.17889 4.19960 4.28727 4.43465 4.49564 4.79345 4.95931 4.96841 5.05786 5.15735 5.16383 5.34222 5.35751 5.36623 5.65019 5.83837 5.84150 5.86551 23.54808 23.79057 23.82389 23.83355 23.87433 23.92510 23.93343 23.94675 23.98014 24.00817 24.15586 24.17405 24.25342 49.96360 49.98495 50.05393 50.10868 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 -0.015356 -0.122467 0.265908 -0.132304 -0.038826 -0.070455 -0.150932 -0.134991 -0.369408 -0.042912 -0.062905 -0.360880 0.444916 0.186713 0.186926 -0.318419 0.202473 0.227512 0.193281 -0.332480 0.214004 0.219867 -0.365767 0.171718 0.171658 0.174144 0.212801 0.316570 -0.231867 0.190537 0.184587 0.186352 1.00000 1.16932311e+00 9.21360464e-01 -2.72380160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9721 2.3419 -0.6923 3.8467 -62.2758 -66.6663 -92.8404 -10.7768 -5.8676 5.8774 11.6517 7.2612 -18.9129 -10.7768 -5.8676 5.8774 82.8253 33.5662 22.6216 9.5682 -42.3734 25.5501 -27.7582 -3.4979 -1.5814 6.7046 -3105.9424 -940.0076 -438.3993 -209.8125 -83.7457 -69.2794 9.2919 -90.3449 -0.2563 -577.3980 -607.8048 -275.2441 10.9371 22.9479 -7.0119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -805.0132905 5.254E-9 6.991E-6 9.0534873,5.6696852,-14.7231725,-8.3230271,-3.5763951,2.4019868 C01 [X(C13H15O4)] 1.150768 0.91772 -0.352045 -0.000004860 0.000007603 0.000005461 0.000004105 -0.000004311 0.000001279 -0.000016127 0.000003920 -0.000000483 0.000008167 -0.000000711 -0.000010062 -0.000005045 0.000006888 0.000000561 -0.000003839 -0.000012274 0.000012722 -0.000001641 0.000005550 -0.000001871 0.000005769 -0.000008655 0.000007385 -0.000004827 0.000013274 -0.000001349 0.000016137 -0.000004846 -0.000004722 -0.000004022 0.000010803 -0.000003278 -0.000001400 -0.000010611 0.000002301 -0.000001689 -0.000009571 -0.000000325 0.000001930 -0.000001463 0.000012324 -0.000002024 0.000000950 0.000003474 0.000005321 0.000012705 -0.000003036 -0.000007613 0.000006160 -0.000007712 -0.000000600 0.000002140 -0.000003477 -0.000001212 0.000003317 -0.000007370 0.000001509 0.000008938 -0.000005183 0.000001641 0.000000013 0.000024918 -0.000006073 -0.000003015 0.000013579 -0.000003422 -0.000009467 -0.000001144 0.000001842 -0.000000263 -0.000003847 0.000000037 0.000004904 -0.000002265 0.000001016 -0.000000333 -0.000001135 -0.000002084 -0.000002562 0.000008060 0.000003916 -0.000008257 0.000002672 0.000006944 -0.000016798 -0.000009920 0.000000954 0.000000565 -0.000009783 0.000002282 0.000005013 -0.000008543 0.000004906 0.000000392 -0.000009230 220.13670000000008 AuxInfo=1/0/N:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C5-67 YHASHIM 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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;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 /share/apps/g16/l101.exe) Structure from the checkpoint file: "YH-P04-J004-IM-beforeHydrideShift-g16.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 12 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 30 31 32 1.352 1.4461 1.0839 1.4219 1.082 1.4146 1.3059 1.3707 1.0815 1.448 1.5005 1.369 1.5297 1.0955 1.0902 1.4164 1.5326 1.5284 1.3971 1.4743 1.1043 1.0966 1.089 1.334 0.9723 1.2006 1.4393 1.0912 1.0916 1.0898 1.0857 1.0904 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 13 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 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 122.0464 120.1824 117.7705 118.6323 122.7338 118.6282 120.9932 115.3425 123.6643 121.0488 119.8807 119.0706 118.9018 117.7767 123.2808 118.3556 115.4948 126.0875 117.9041 108.0695 108.1966 105.9068 109.088 107.1973 110.8512 111.0362 109.5541 112.8643 105.2508 107.0101 119.0319 121.6304 111.2661 106.6199 104.8124 106.4001 104.8791 134.8302 115.2311 109.8867 108.3757 111.9496 123.9938 123.9829 120.4666 110.6861 108.7734 109.4878 109.1618 109.5368 109.1696 105.0927 110.0468 109.9953 110.2615 110.2694 111.0164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D76 D77 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 1 1 5 5 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 28 28 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 6 6 6 6 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 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 11 11 11 11 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 13 13 29 29 29 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 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 6 27 6 27 6 27 8 23 30 31 32 -0.6901 -179.8067 179.0045 -0.1121 -0.5513 176.7593 179.747 -2.9424 0.9688 -179.0162 -179.8779 0.1372 0.0593 -179.9575 -179.9571 0.0262 179.0389 -0.9456 -1.3168 176.4403 178.6998 -3.5431 1.5559 -175.4399 -176.0703 6.9339 143.2319 -96.8344 18.9268 -39.1169 80.8168 -163.422 -176.8334 0.2118 0.2377 177.283 76.5749 -49.7209 -167.704 -44.4808 -170.7766 71.2403 -159.5644 74.1397 -43.8434 -79.3313 45.9424 162.3046 166.1702 -16.8462 40.9968 -142.0196 -74.3145 102.669 63.4312 -56.4972 -175.7181 -177.3363 62.7353 -56.4857 -57.0338 -176.9622 63.8168 43.3541 -80.8348 165.3536 -7.7021 175.1402 119.4191 -57.7387 -129.8056 53.0366 176.2566 -0.7273 -179.4495 61.8509 -60.7668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00242 0.00308 0.00438 0.00587 0.00633 0.00972 0.01219 0.01490 0.01622 0.01745 0.01813 0.01941 0.02088 0.02322 0.02484 0.02747 0.02785 0.03708 0.03904 0.04310 0.04457 0.04484 0.04643 0.04844 0.05408 0.05656 0.06867 0.07980 0.08385 0.08525 0.08551 0.09666 0.10870 0.10986 0.12207 0.12333 0.12568 0.12990 0.13251 0.13399 0.14199 0.14606 0.15150 0.15636 0.16847 0.17925 0.18503 0.19039 0.19091 0.19418 0.19777 0.21102 0.21624 0.22708 0.23476 0.23924 0.27769 0.28509 0.28943 0.30198 0.31137 0.32157 0.32368 0.32989 0.33699 0.34033 0.34131 0.34630 0.34742 0.34814 0.35020 0.35373 0.35597 0.35675 0.36390 0.36541 0.36749 0.37028 0.37304 0.37797 0.38434 0.40108 0.44606 0.45175 0.49114 0.51325 0.53817 0.57056 0.65094 0.92818 Angle between quadratic step and forces= 73.29 degrees. 1 2 0.00041115 0.00000011 0.00000008 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 D76 D77 2.55499 2.73279 2.04835 2.68704 2.04472 2.67324 2.46771 2.59030 2.04378 2.73628 2.83561 2.58702 2.89075 2.07015 2.06016 2.67653 2.89619 2.88830 2.64008 2.78606 2.08690 2.07228 2.05801 2.52081 1.83736 2.26872 2.71987 2.06198 2.06276 2.05951 2.05164 2.06049 2.06093 2.13011 2.09758 2.05548 2.07052 2.14211 2.07045 2.11173 2.01311 2.15835 2.11270 2.09231 2.07817 2.07523 2.05559 2.15166 2.06570 2.01576 2.20064 2.05782 1.88617 1.88839 1.84842 1.90394 1.87095 1.93472 1.93795 1.91208 1.96985 1.83697 1.86768 2.07750 2.12285 1.94196 1.86087 1.82932 1.85703 1.83049 2.35323 2.01116 1.91788 1.89151 1.95389 2.16410 2.16391 2.10254 1.93184 1.89845 1.91092 1.90523 1.91178 1.90537 1.83421 1.92068 1.91978 1.92443 1.92456 1.93760 -0.01205 -3.13822 3.12422 -0.00196 -0.00962 3.08503 3.13718 -0.05135 0.01691 -3.12442 -3.13946 0.00239 0.00103 -3.14085 -3.14084 0.00046 3.12482 -0.01650 -0.02298 3.07946 3.11890 -0.06184 0.02716 -3.06200 -3.07301 0.12102 2.49987 -1.69008 0.33033 -0.68272 1.41052 -2.85225 -3.08633 0.00370 0.00415 3.09417 1.33648 -0.86779 -2.92699 -0.77634 -2.98061 1.24338 -2.78492 1.29398 -0.76521 -1.38459 0.80185 2.83275 2.90022 -0.29402 0.71553 -2.47871 -1.29703 1.79191 1.10708 -0.98606 -3.06686 -3.09510 1.09494 -0.98586 -0.99543 -3.08857 1.11381 0.75667 -1.41083 2.88596 -0.13443 3.05677 2.08426 -1.00773 -2.26554 0.92566 3.07626 -0.01269 -3.13198 1.07950 -1.06058 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 0.00008 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00009 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00005 -0.00019 0.00019 0.00001 -0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00007 -0.00003 -0.00003 0.00006 0.00002 0.00012 0.00009 0.00006 0.00005 0.00002 -0.00011 -0.00008 -0.00008 -0.00005 -0.00014 -0.00018 0.00006 -0.00007 0.00003 -0.00010 0.00001 -0.00009 0.00015 0.00004 0.00012 0.00018 0.00011 -0.00002 0.00004 -0.00002 0.00038 0.00001 0.00048 0.00012 -0.00028 -0.00031 -0.00030 -0.00032 -0.00036 -0.00035 -0.00026 -0.00029 -0.00028 -0.00000 0.00006 0.00001 0.00031 0.00029 0.00026 0.00025 0.00031 0.00029 0.00014 0.00012 0.00010 0.00013 0.00012 0.00010 0.00009 0.00008 0.00006 0.00066 0.00088 0.00088 -0.00094 -0.00059 -0.00105 -0.00070 -0.00105 -0.00070 0.00009 0.00011 0.00009 0.00009 0.00007 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 0.00008 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00009 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00005 -0.00019 0.00019 0.00001 -0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00007 -0.00003 -0.00003 0.00006 0.00002 0.00012 0.00009 0.00006 0.00005 0.00002 -0.00011 -0.00008 -0.00008 -0.00005 -0.00014 -0.00018 0.00006 -0.00007 0.00003 -0.00010 0.00001 -0.00009 0.00015 0.00004 0.00012 0.00018 0.00011 -0.00002 0.00004 -0.00002 0.00038 0.00001 0.00048 0.00012 -0.00028 -0.00031 -0.00030 -0.00032 -0.00036 -0.00035 -0.00026 -0.00029 -0.00028 -0.00000 0.00006 0.00001 0.00031 0.00029 0.00026 0.00025 0.00031 0.00029 0.00014 0.00012 0.00010 0.00013 0.00012 0.00010 0.00009 0.00008 0.00006 0.00066 0.00088 0.00088 -0.00094 -0.00059 -0.00105 -0.00070 -0.00105 -0.00070 0.00009 0.00011 0.00009 0.00009 0.00007 2.55500 2.73278 2.04834 2.68703 2.04472 2.67324 2.46773 2.59032 2.04377 2.73626 2.83562 2.58701 2.89073 2.07016 2.06016 2.67656 2.89618 2.88828 2.64005 2.78602 2.08697 2.07224 2.05800 2.52082 1.83736 2.26872 2.71992 2.06198 2.06275 2.05951 2.05164 2.06048 2.06093 2.13010 2.09756 2.05552 2.07053 2.14209 2.07047 2.11173 2.01307 2.15838 2.11270 2.09235 2.07814 2.07522 2.05556 2.15169 2.06571 2.01574 2.20065 2.05791 1.88615 1.88838 1.84843 1.90390 1.87090 1.93473 1.93800 1.91207 1.96984 1.83696 1.86765 2.07748 2.12286 1.94201 1.86082 1.82913 1.85722 1.83049 2.35316 2.01119 1.91792 1.89151 1.95387 2.16412 2.16390 2.10258 1.93182 1.89847 1.91091 1.90524 1.91176 1.90538 1.83420 1.92068 1.91976 1.92443 1.92456 1.93764 -0.01206 -3.13820 3.12414 -0.00199 -0.00965 3.08510 3.13720 -0.05124 0.01700 -3.12436 -3.13941 0.00241 0.00092 -3.14093 -3.14092 0.00041 3.12467 -0.01668 -0.02292 3.07940 3.11893 -0.06194 0.02717 -3.06210 -3.07286 0.12106 2.49998 -1.68990 0.33045 -0.68274 1.41056 -2.85227 -3.08595 0.00371 0.00463 3.09429 1.33620 -0.86811 -2.92729 -0.77666 -2.98097 1.24303 -2.78518 1.29369 -0.76549 -1.38460 0.80191 2.83276 2.90053 -0.29373 0.71579 -2.47846 -1.29672 1.79220 1.10722 -0.98594 -3.06676 -3.09497 1.09506 -0.98576 -0.99533 -3.08849 1.11387 0.75733 -1.40995 2.88684 -0.13537 3.05618 2.08321 -1.00843 -2.26658 0.92497 3.07635 -0.01259 -3.13190 1.07960 -1.06051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001729 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.655680e-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 12 12 13 16 20 20 20 29 29 29 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 28 23 29 24 25 26 30 31 32 1.352 1.4461 1.0839 1.4219 1.082 1.4146 1.3059 1.3707 1.0815 1.448 1.5005 1.369 1.5297 1.0955 1.0902 1.4164 1.5326 1.5284 1.3971 1.4743 1.1043 1.0966 1.089 1.334 0.9723 1.2006 1.4393 1.0912 1.0916 1.0898 1.0857 1.0904 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 13 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 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 27 27 28 12 23 23 29 24 25 26 25 26 26 30 31 32 31 32 32 122.0464 120.1824 117.7705 118.6323 122.7338 118.6282 120.9932 115.3425 123.6643 121.0488 119.8807 119.0706 118.9018 117.7767 123.2808 118.3556 115.4948 126.0875 117.9041 108.0695 108.1966 105.9068 109.088 107.1973 110.8512 111.0362 109.5541 112.8643 105.2508 107.0101 119.0319 121.6304 111.2661 106.6199 104.8124 106.4001 104.8791 134.8302 115.2311 109.8867 108.3757 111.9496 123.9938 123.9829 120.4666 110.6861 108.7734 109.4878 109.1618 109.5368 109.1696 105.0927 110.0468 109.9953 110.2615 110.2694 111.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 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 1 1 5 5 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 28 28 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 6 6 6 6 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 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 11 11 11 11 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 13 13 29 29 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 29 29 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 27 10 27 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 6 27 6 27 6 27 8 23 30 31 -0.6901 -179.8067 179.0045 -0.1121 -0.5513 176.7593 179.747 -2.9424 0.9688 -179.0162 -179.8779 0.1372 0.0593 -179.9575 -179.9571 0.0262 179.0389 -0.9456 -1.3168 176.4403 178.6998 -3.5431 1.5559 -175.4399 -176.0703 6.9339 143.2319 -96.8344 18.9268 -39.1169 80.8168 -163.422 -176.8334 0.2118 0.2377 177.283 76.5749 -49.7209 -167.704 -44.4808 -170.7766 71.2403 -159.5644 74.1397 -43.8434 -79.3313 45.9424 162.3046 166.1702 -16.8462 40.9968 -142.0196 -74.3145 102.669 63.4312 -56.4972 -175.7181 -177.3363 62.7353 -56.4857 -57.0338 -176.9622 63.8168 43.3541 -80.8348 165.3536 -7.7021 175.1402 119.4191 -57.7387 -129.8056 53.0366 176.2566 -0.7273 -179.4495 61.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1258.7380417133 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 1.352045 0.000000 2.385864 1.421919 0.000000 2.798434 2.468718 1.414620 0.000000 2.485346 2.854143 2.424922 1.370727 0.000000 1.446128 2.448310 2.800861 2.427768 1.447977 0.000000 3.889670 4.352407 3.779047 2.459184 1.500539 2.594767 0.000000 4.547696 5.293029 4.962786 3.751991 2.596176 3.133642 1.529720 0.000000 4.592618 5.598940 5.571379 4.526335 3.190867 3.182946 2.426624 1.416357 0.000000 3.835179 5.038832 5.361055 4.619290 3.263666 2.625571 3.138892 2.424549 1.397071 0.000000 2.381111 3.639477 4.163248 3.717327 2.511167 1.368990 3.084606 3.002438 2.507153 1.474318 0.000000 5.355254 6.226173 6.175924 5.250356 4.188960 4.203421 3.695679 2.378374 2.731484 2.977552 3.691975 0.000000 4.552911 5.256686 5.011592 3.989397 3.015302 3.350031 2.524286 1.532599 2.458004 2.884882 3.241383 1.333955 0.000000 1.083939 2.115787 3.379637 3.881834 3.457083 2.174147 4.760308 5.209864 5.019047 4.005654 2.556045 5.738422 5.147817 0.000000 2.140308 1.082019 2.160306 3.434868 3.934890 3.446209 5.432055 6.359676 6.624819 5.966396 4.520465 7.164010 6.248337 2.482234 0.000000 3.537241 2.305788 1.305856 2.398835 3.634519 4.104770 4.857253 6.110138 6.818463 6.662535 5.463731 7.302942 6.105798 4.418316 2.509887 0.000000 3.879609 3.444382 2.166854 1.081521 2.118775 3.411125 2.624442 3.992210 4.971694 5.322413 4.616016 5.616963 4.291813 4.963165 4.318424 2.681448 0.000000 4.280854 4.776394 4.249556 3.000349 2.114571 3.014994 1.095478 2.111560 2.513968 3.316760 3.376266 4.453544 3.434546 5.093532 5.832209 5.299923 3.128321 0.000000 4.590371 4.791488 3.924350 2.513261 2.112304 3.447777 1.090191 2.149254 3.329092 4.160620 4.098906 4.125308 2.870195 5.551060 5.838090 4.791431 2.223340 1.759204 0.000000 6.036936 6.690805 6.178457 4.845349 3.884837 4.624352 2.498240 1.528424 2.341158 3.651114 4.476979 2.971763 2.460785 6.729631 7.766884 7.214690 4.789828 2.773275 2.597076 0.000000 4.296373 5.521277 5.926549 5.257972 3.955561 3.241752 3.875401 2.891678 2.071362 1.104338 2.055642 2.469393 2.821432 4.331736 6.387652 7.210640 5.968893 4.244374 4.796026 4.018927 0.000000 4.364296 5.624651 6.062363 5.393782 4.055719 3.303707 3.922242 3.302506 2.007667 1.096602 2.071014 3.914612 3.944650 4.363166 6.488991 7.363690 6.119321 3.828811 4.979879 4.338015 1.744715 0.000000 4.393151 4.830922 4.447407 3.536973 2.936035 3.439635 2.808488 2.418192 3.511016 3.785982 3.723812 2.238539 1.200555 5.089805 5.761769 5.397699 3.765497 3.877383 2.859071 3.285216 3.730112 4.878698 0.000000 6.406497 6.878500 6.183941 4.820691 4.115537 5.073858 2.772805 2.169087 3.305130 4.522277 5.154306 3.344482 2.672420 7.195906 7.938668 7.085666 4.560859 3.229441 2.430486 1.091151 4.826963 5.310568 3.144156 0.000000 6.366273 7.002457 6.453550 5.093969 4.161952 4.946373 2.687311 2.145097 2.591184 3.978774 4.816525 3.953623 3.414798 7.070835 8.083628 7.469784 4.982233 2.519171 2.807151 1.091564 4.552611 4.455736 4.215368 1.778770 0.000000 6.660111 7.435718 7.048496 5.770723 4.720868 5.244543 3.444767 2.152963 2.549657 3.776974 4.848921 2.698835 2.711434 7.237438 8.497331 8.128757 5.792452 3.717020 3.640758 1.089846 3.906291 4.385495 3.694636 1.781497 1.777793 0.000000 2.476461 3.827469 4.667170 4.504250 3.443522 2.081157 4.165327 4.033387 3.396274 2.109969 1.089050 4.336464 4.099794 2.164445 4.513109 5.920512 5.485050 4.420068 5.166019 5.486339 2.354985 2.345470 4.529064 6.187468 5.835681 5.754558 0.000000 5.671665 6.466269 6.443062 5.634107 4.713750 4.687468 4.396454 3.223139 3.671529 3.748559 4.263404 0.972290 1.882160 6.013000 7.331772 7.497173 5.996741 5.256094 4.716515 3.782494 3.091328 4.695398 2.312689 3.959784 4.817355 3.496003 4.786250 0.000000 4.767349 3.656569 2.383860 2.820568 4.191024 5.035752 5.084712 6.415814 7.322451 7.420480 6.395297 7.746840 6.467630 5.731471 3.949093 1.439293 2.507197 5.512055 4.713923 7.274074 8.000260 8.175072 5.687817 6.960173 7.480998 8.254765 7.008542 7.944039 0.000000 5.546965 4.316367 3.226323 3.873202 5.238464 5.985854 6.169675 7.493542 8.391314 8.439008 7.352182 8.753037 7.491422 6.431176 4.361140 2.015942 3.589012 6.578477 5.786868 8.347718 8.998049 9.178766 6.657724 8.002067 8.554028 9.325658 7.891205 8.898197 1.085681 0.000000 5.013364 4.032690 2.711962 2.810884 4.118219 5.101360 4.822228 6.265902 7.135141 7.361384 6.433282 7.882823 6.567378 6.015744 4.448739 2.082395 2.307368 5.058868 4.415993 7.011537 8.059831 8.042687 5.932615 6.726055 7.065247 8.047847 7.126941 8.199425 1.090363 1.785356 0.000000 4.989830 4.018108 2.704225 2.808217 4.111357 5.078411 4.850374 6.052056 7.107404 7.295406 6.385546 7.207051 5.937570 5.986289 4.434281 2.081937 2.316046 5.443134 4.334740 6.816658 7.779085 8.150976 5.046562 6.381050 7.136119 7.761208 7.066466 7.327406 1.090600 1.785636 1.797566 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:20,29,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s12;s16;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8976178 0.3155755 0.2782299 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= 1.42D-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 -805.013290488903 -805.013290489 1 8.021392368339e+02 -4.378958162632e+03 1.513073083120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147131719 LenY= 2146960709 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. 9670 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 1.90D+02 1.06D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 2.08D+01 5.99D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 4.22D-01 6.85D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 2.84D-03 7.61D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 1.55D-05 3.34D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 6.54D-08 1.58D-05. 63 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 2.37D-10 1.26D-06. 12 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 7.55D-13 8.95D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 3.20D-15 6.06D-09. 3 vectors produced by pass 9 Test12= 2.09D-14 1.01D-09 XBig12= 1.09D-15 2.84D-09. 3 vectors produced by pass 10 Test12= 2.09D-14 1.01D-09 XBig12= 5.83D-16 2.47D-09. 2 vectors produced by pass 11 Test12= 2.09D-14 1.01D-09 XBig12= 6.30D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.726 -53.002 211.737 18.412 12.213 130.221 273.680 -47.730 191.407 19.411 6.950 131.903 (Enter /share/apps/g16/l716.exe) PT10930.500S 2021-11-23T14:18:08.000 -19.71377 -19.68825 -19.66033 -19.63845 -10.69933 -10.68026 -10.63989 -10.63215 -10.62756 -10.62155 -10.60905 -10.60203 -10.60023 -10.58101 -10.57840 -10.57014 -10.54492 -1.26542 -1.26012 -1.20430 -1.16888 -1.02120 -0.95543 -0.93992 -0.90659 -0.87008 -0.82961 -0.82183 -0.77936 -0.75670 -0.73154 -0.69090 -0.68178 -0.64611 -0.63473 -0.62812 -0.60636 -0.59097 -0.58594 -0.57153 -0.56817 -0.55233 -0.54712 -0.53803 -0.52323 -0.51669 -0.50688 -0.50287 -0.48883 -0.47936 -0.47139 -0.46542 -0.45731 -0.45136 -0.44549 -0.42784 -0.41981 -0.41787 -0.38215 -0.37016 -0.34921 -0.33735 -0.11498 -0.00821 0.02229 0.03222 0.05901 0.07339 0.07557 0.08914 0.09948 0.10926 0.12042 0.12601 0.13531 0.13896 0.14126 0.14448 0.15495 0.15872 0.16623 0.17131 0.17709 0.19061 0.20949 0.21122 0.22280 0.24418 0.24994 0.26164 0.27672 0.29133 0.30915 0.31485 0.33266 0.33346 0.33855 0.34130 0.36251 0.36687 0.37979 0.38731 0.39234 0.39706 0.40054 0.40794 0.41161 0.42266 0.43631 0.44093 0.44890 0.45388 0.46085 0.47165 0.48309 0.48682 0.49476 0.49751 0.50815 0.52639 0.52822 0.53878 0.54730 0.56850 0.57294 0.57691 0.58831 0.59317 0.59854 0.60629 0.61019 0.61698 0.62053 0.62650 0.63198 0.63598 0.64160 0.65113 0.65572 0.65939 0.67251 0.67697 0.68452 0.69039 0.69668 0.70227 0.71780 0.72216 0.74743 0.75772 0.78271 0.79823 0.81231 0.82431 0.84353 0.84794 0.86131 0.86384 0.87801 0.89522 0.91226 0.92122 0.93293 0.94427 0.96058 0.97489 0.98007 0.98680 1.01449 1.02794 1.04561 1.06583 1.07477 1.08538 1.10547 1.11347 1.12951 1.13662 1.14135 1.15739 1.16738 1.18553 1.21336 1.22120 1.24224 1.25164 1.27977 1.30039 1.31569 1.33008 1.36226 1.37353 1.38138 1.41039 1.41456 1.41795 1.43993 1.45021 1.45946 1.46462 1.47477 1.47647 1.47914 1.49347 1.50238 1.51222 1.51785 1.53397 1.55062 1.55204 1.55598 1.57687 1.58307 1.58482 1.59511 1.60368 1.61235 1.62835 1.63257 1.64357 1.65029 1.65983 1.66732 1.68037 1.69628 1.70392 1.71581 1.72571 1.73073 1.73780 1.75119 1.76475 1.76933 1.77891 1.79411 1.80062 1.81854 1.82620 1.84076 1.84919 1.87614 1.89809 1.91009 1.91513 1.93216 1.93756 1.95783 1.96130 1.97521 1.98150 1.99518 2.01007 2.02479 2.02857 2.04704 2.05136 2.07024 2.08967 2.10201 2.11763 2.13714 2.14238 2.16626 2.17360 2.17855 2.21726 2.23968 2.28341 2.30192 2.32058 2.32585 2.33862 2.37059 2.37470 2.39620 2.40501 2.43337 2.43654 2.44003 2.46866 2.48231 2.49084 2.50462 2.50596 2.53637 2.54109 2.55506 2.55873 2.57686 2.57771 2.58954 2.60570 2.60724 2.63023 2.63807 2.64351 2.64525 2.67032 2.69669 2.70086 2.71232 2.72809 2.74692 2.75817 2.77849 2.82311 2.84492 2.85666 2.86931 2.88419 2.90071 2.91184 2.91568 2.96288 2.96689 2.97504 2.98729 3.02627 3.03496 3.05804 3.07467 3.08571 3.11027 3.11804 3.12930 3.14598 3.16707 3.21489 3.23219 3.24144 3.27590 3.28528 3.29258 3.31304 3.32951 3.38121 3.40967 3.41348 3.42194 3.47976 3.49440 3.53471 3.55406 3.62534 3.64644 3.67557 3.70448 3.78550 3.79667 3.82027 3.82704 3.83473 3.85193 3.88181 3.96566 3.97108 4.03155 4.07943 4.10198 4.14034 4.16658 4.17889 4.19960 4.28727 4.43465 4.49564 4.79345 4.95931 4.96841 5.05786 5.15735 5.16383 5.34222 5.35751 5.36623 5.65019 5.83837 5.84150 5.86551 23.54808 23.79057 23.82389 23.83355 23.87433 23.92510 23.93343 23.94675 23.98014 24.00817 24.15585 24.17405 24.25342 49.96360 49.98495 50.05393 50.10868 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 -0.015356 -0.122466 0.265909 -0.132303 -0.038826 -0.070455 -0.150932 -0.134992 -0.369408 -0.042912 -0.062905 -0.360880 0.444916 0.186713 0.186926 -0.318419 0.202473 0.227512 0.193281 -0.332480 0.214004 0.219867 -0.365767 0.171718 0.171658 0.174144 0.212801 0.316570 -0.231867 0.190537 0.184586 0.186352 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 0.171357 0.064459 0.265909 0.070170 -0.038826 -0.070455 0.269862 -0.134992 -0.369408 0.390960 0.149896 -0.044310 0.444916 -0.318419 0.185040 -0.365767 0.329608 1.00000 1.16932617e+00 9.21359626e-01 -2.72379746e-01 3.10725795e+02 -5.30020419e+01 2.11736643e+02 1.84118105e+01 1.22129816e+01 1.30220805e+02 0.0005 0.0010 0.0013 12.7152 18.5726 32.4562 49.3366 61.1198 80.4708 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 48.6992 61.0144 80.1983 136.2001 169.7253 175.9126 198.6810 207.9711 240.6895 245.2079 267.1215 278.8930 314.4728 315.0453 360.3135 361.5344 378.9903 393.0371 444.0911 479.9179 532.2770 541.9712 570.4443 587.3570 611.2976 657.8507 689.2539 734.2831 755.2528 768.9122 793.1932 797.9960 841.2896 856.8049 892.2943 907.9755 932.9868 977.5450 1005.1348 1010.8126 1020.7034 1051.7596 1063.3702 1118.5619 1148.6722 1164.1197 1181.1149 1189.5526 1213.1050 1223.5544 1241.8176 1258.5021 1281.8745 1287.3179 1304.6857 1357.6964 1370.2528 1394.4376 1400.4043 1406.6164 1416.9263 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